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 2mas_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKKIILDCDP GLDDAVAILL AHGNPEIELL AITTVVGNQT LAKVTRNAQL DATA SEQUENCE VADIAGITGV PIAAGCDKPL VRKIMTAGHI HGESGMGTVA YPAEFKNKVD DATA SEQUENCE ERHAVNLIID LVMSHEPKTI TLVPTGGLTN IAMAARLEPR IVDRVKEVVL DATA SEQUENCE MGGGYHEGNA TSVAEFNIII DPEAAHIVFN ESWQVTMVGL DLTHQALATP DATA SEQUENCE PILQRVKEVD TNPARFMLEI MDYYTKIYQS NRYMAAAAVH DPCAVAYVID DATA SEQUENCE PSVMTTERVP VDIELTGKLT LGMTVADFRN PRPEHCHTQV AVKLDFEKFW DATA SEQUENCE GLVLDALERI GDP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 K N 1.952 122.346 120.400 -0.010 0.000 2.292 3 K HA 0.437 4.757 4.320 0.000 0.000 0.270 3 K C -1.027 175.564 176.600 -0.015 0.000 1.062 3 K CA -0.275 56.003 56.287 -0.014 0.000 0.916 3 K CB 1.330 33.817 32.500 -0.022 0.000 1.166 3 K HN 0.255 nan 8.250 nan 0.000 0.458 4 K N 4.073 124.461 120.400 -0.020 0.000 2.339 4 K HA 0.268 4.588 4.320 0.000 0.000 0.286 4 K C 0.151 176.721 176.600 -0.050 0.000 1.050 4 K CA -0.093 56.172 56.287 -0.037 0.000 0.956 4 K CB 0.324 32.789 32.500 -0.059 0.000 0.990 4 K HN 0.562 nan 8.250 nan 0.000 0.475 5 I N -0.471 120.072 120.570 -0.046 0.000 3.042 5 I HA 0.555 4.725 4.170 0.000 0.000 0.310 5 I C -0.958 175.126 176.117 -0.053 0.000 1.117 5 I CA -1.279 59.992 61.300 -0.049 0.000 1.003 5 I CB 1.826 39.808 38.000 -0.031 0.000 1.228 5 I HN 0.401 nan 8.210 nan 0.000 0.443 6 I N 4.140 124.676 120.570 -0.056 0.000 2.389 6 I HA 0.339 4.509 4.170 0.000 0.000 0.288 6 I C -1.090 175.002 176.117 -0.042 0.000 0.999 6 I CA -0.727 60.544 61.300 -0.049 0.000 1.129 6 I CB 1.995 39.965 38.000 -0.050 0.000 1.288 6 I HN 0.424 nan 8.210 nan 0.000 0.444 7 L N 6.674 127.878 121.223 -0.033 0.000 2.255 7 L HA 0.398 4.738 4.340 0.000 0.000 0.289 7 L C -0.606 176.248 176.870 -0.028 0.000 1.046 7 L CA 0.131 54.955 54.840 -0.027 0.000 0.816 7 L CB 0.893 42.942 42.059 -0.017 0.000 1.197 7 L HN 0.470 nan 8.230 nan 0.000 0.427 8 D N 4.447 124.830 120.400 -0.028 0.000 2.280 8 D HA 0.580 5.220 4.640 0.000 0.000 0.236 8 D C -0.724 175.566 176.300 -0.016 0.000 1.082 8 D CA -0.146 53.840 54.000 -0.023 0.000 0.834 8 D CB 0.654 41.442 40.800 -0.019 0.000 1.100 8 D HN 0.775 nan 8.370 nan 0.000 0.486 9 C N 2.258 121.548 119.300 -0.017 0.000 3.332 9 C HA 0.746 5.206 4.460 0.000 0.000 0.329 9 C C -1.524 173.455 174.990 -0.018 0.000 1.434 9 C CA -0.894 58.117 59.018 -0.012 0.000 1.314 9 C CB 1.668 29.400 27.740 -0.013 0.000 1.664 9 C HN 0.644 nan 8.230 nan 0.000 0.457 10 D N -1.318 119.069 120.400 -0.021 0.000 2.613 10 D HA 0.317 4.957 4.640 0.000 0.000 0.312 10 D C -2.873 173.384 176.300 -0.072 0.000 1.202 10 D CA -1.488 52.492 54.000 -0.033 0.000 0.825 10 D CB -0.052 40.745 40.800 -0.004 0.000 1.113 10 D HN 0.351 nan 8.370 nan 0.000 0.502 11 P HA 0.101 nan 4.420 nan 0.000 0.241 11 P C 0.340 177.583 177.300 -0.095 0.000 1.093 11 P CA 1.060 64.126 63.100 -0.057 0.000 0.843 11 P CB 0.312 31.998 31.700 -0.023 0.000 0.760 12 G N 1.794 110.491 108.800 -0.172 0.000 3.105 12 G HA2 0.379 4.339 3.960 0.000 0.000 0.277 12 G HA3 0.379 4.339 3.960 0.000 0.000 0.277 12 G C 0.703 175.566 174.900 -0.061 0.000 1.375 12 G CA -0.872 44.053 45.100 -0.292 0.000 0.962 12 G HN 0.291 nan 8.290 nan 0.000 0.541 13 L N 0.229 121.541 121.223 0.148 0.000 1.978 13 L HA -0.162 4.178 4.340 0.000 0.000 0.218 13 L C 2.733 179.484 176.870 -0.198 0.000 1.075 13 L CA 2.272 57.065 54.840 -0.079 0.000 0.767 13 L CB -0.482 41.424 42.059 -0.255 0.000 0.890 13 L HN 0.725 nan 8.230 nan 0.000 0.434 14 D N -0.698 119.555 120.400 -0.245 0.000 2.224 14 D HA -0.177 4.463 4.640 0.000 0.000 0.205 14 D C 1.422 177.717 176.300 -0.008 0.000 0.965 14 D CA 1.353 55.286 54.000 -0.111 0.000 0.852 14 D CB -0.519 40.281 40.800 -0.000 0.000 0.947 14 D HN 0.408 nan 8.370 nan 0.000 0.494 15 D N 1.258 121.651 120.400 -0.011 0.000 2.144 15 D HA -0.056 4.584 4.640 0.000 0.000 0.199 15 D C 2.222 178.535 176.300 0.022 0.000 0.984 15 D CA 1.926 55.928 54.000 0.004 0.000 0.834 15 D CB -0.120 40.667 40.800 -0.021 0.000 0.955 15 D HN 0.335 nan 8.370 nan 0.000 0.465 16 A N 0.371 123.209 122.820 0.030 0.000 1.883 16 A HA -0.181 4.139 4.320 0.000 0.000 0.217 16 A C 2.338 179.978 177.584 0.094 0.000 1.186 16 A CA 1.264 53.356 52.037 0.092 0.000 0.624 16 A CB -0.860 18.226 19.000 0.144 0.000 0.822 16 A HN 0.165 nan 8.150 nan 0.000 0.444 17 V N -0.275 119.672 119.914 0.055 0.000 2.515 17 V HA -0.200 3.920 4.120 0.000 0.000 0.250 17 V C 2.952 179.078 176.094 0.054 0.000 1.058 17 V CA 1.725 64.062 62.300 0.061 0.000 1.064 17 V CB -1.210 30.648 31.823 0.059 0.000 0.675 17 V HN 0.618 nan 8.190 nan 0.000 0.461 18 A N 0.037 122.886 122.820 0.049 0.000 1.930 18 A HA -0.103 4.217 4.320 0.000 0.000 0.217 18 A C 2.177 179.787 177.584 0.044 0.000 1.175 18 A CA 1.541 53.604 52.037 0.044 0.000 0.627 18 A CB -0.427 18.598 19.000 0.041 0.000 0.815 18 A HN 0.505 nan 8.150 nan 0.000 0.443 19 I N -0.352 120.247 120.570 0.049 0.000 2.202 19 I HA -0.246 3.924 4.170 0.000 0.000 0.242 19 I C 2.378 178.545 176.117 0.084 0.000 1.091 19 I CA 1.044 62.373 61.300 0.049 0.000 1.368 19 I CB -0.435 37.585 38.000 0.032 0.000 1.058 19 I HN 0.287 nan 8.210 nan 0.000 0.410 20 L N 0.143 121.427 121.223 0.100 0.000 1.989 20 L HA -0.258 4.082 4.340 0.000 0.000 0.211 20 L C 2.658 179.582 176.870 0.091 0.000 1.071 20 L CA 1.252 56.166 54.840 0.123 0.000 0.749 20 L CB -0.673 41.457 42.059 0.120 0.000 0.890 20 L HN 0.294 nan 8.230 nan 0.000 0.431 21 L N 0.200 121.452 121.223 0.049 0.000 2.046 21 L HA -0.149 4.191 4.340 0.000 0.000 0.208 21 L C 2.556 179.441 176.870 0.024 0.000 1.077 21 L CA 2.020 56.866 54.840 0.010 0.000 0.747 21 L CB -0.654 41.391 42.059 -0.024 0.000 0.896 21 L HN 0.149 nan 8.230 nan 0.000 0.432 22 A N -1.719 121.131 122.820 0.050 0.000 1.969 22 A HA -0.237 4.083 4.320 0.000 0.000 0.218 22 A C 2.215 179.857 177.584 0.096 0.000 1.169 22 A CA 1.561 53.630 52.037 0.053 0.000 0.635 22 A CB -0.876 18.152 19.000 0.046 0.000 0.810 22 A HN 0.718 nan 8.150 nan 0.000 0.445 23 H N -0.446 118.622 119.070 -0.003 0.000 2.317 23 H HA 0.085 4.641 4.556 0.000 0.000 0.304 23 H C 2.181 177.506 175.328 -0.004 0.000 1.067 23 H CA 1.749 57.796 56.048 -0.003 0.000 1.352 23 H CB -0.714 29.049 29.762 0.001 0.000 1.398 23 H HN 0.271 nan 8.280 nan 0.000 0.510 24 G N 0.491 109.222 108.800 -0.115 0.000 2.422 24 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 24 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 24 G C 0.936 175.766 174.900 -0.117 0.000 1.140 24 G CA 0.200 45.192 45.100 -0.180 0.000 0.775 24 G HN 0.457 nan 8.290 nan 0.000 0.545 25 N N 0.954 119.615 118.700 -0.066 0.000 2.470 25 N HA 0.127 4.867 4.740 0.000 0.000 0.268 25 N C -1.805 173.676 175.510 -0.048 0.000 1.136 25 N CA -1.305 51.714 53.050 -0.052 0.000 0.961 25 N CB 1.911 40.375 38.487 -0.038 0.000 1.067 25 N HN -0.113 nan 8.380 nan 0.000 0.468 26 P HA -0.004 nan 4.420 nan 0.000 0.234 26 P C 0.457 177.741 177.300 -0.026 0.000 1.167 26 P CA 0.754 63.831 63.100 -0.038 0.000 0.763 26 P CB 0.428 32.107 31.700 -0.035 0.000 0.835 27 E N -0.930 119.255 120.200 -0.025 0.000 2.385 27 E HA 0.041 4.391 4.350 0.000 0.000 0.194 27 E C 0.487 177.077 176.600 -0.017 0.000 1.013 27 E CA 0.318 56.705 56.400 -0.022 0.000 0.866 27 E CB -0.004 29.678 29.700 -0.029 0.000 0.832 27 E HN 0.042 nan 8.360 nan 0.000 0.500 28 I N 1.450 122.013 120.570 -0.012 0.000 2.385 28 I HA 0.260 4.430 4.170 0.000 0.000 0.294 28 I C -0.061 176.060 176.117 0.008 0.000 0.988 28 I CA -0.414 60.885 61.300 -0.003 0.000 1.265 28 I CB 1.375 39.377 38.000 0.003 0.000 1.388 28 I HN 0.002 nan 8.210 nan 0.000 0.480 29 E N 5.873 126.077 120.200 0.006 0.000 2.149 29 E HA 0.228 4.578 4.350 0.000 0.000 0.255 29 E C -1.266 175.340 176.600 0.010 0.000 0.888 29 E CA -0.863 55.547 56.400 0.015 0.000 0.742 29 E CB 1.319 31.027 29.700 0.013 0.000 1.164 29 E HN 0.362 nan 8.360 nan 0.000 0.422 30 L N 6.657 127.894 121.223 0.024 0.000 2.454 30 L HA 0.111 4.451 4.340 0.000 0.000 0.284 30 L C 0.652 177.521 176.870 -0.002 0.000 1.139 30 L CA 0.456 55.302 54.840 0.011 0.000 0.911 30 L CB 0.211 42.286 42.059 0.027 0.000 1.262 30 L HN 0.799 nan 8.230 nan 0.000 0.453 31 L N 4.234 125.444 121.223 -0.022 0.000 2.109 31 L HA 0.175 4.515 4.340 0.000 0.000 0.207 31 L C 0.899 177.757 176.870 -0.019 0.000 1.086 31 L CA 0.825 55.649 54.840 -0.026 0.000 0.760 31 L CB -0.468 41.544 42.059 -0.078 0.000 0.910 31 L HN 0.777 nan 8.230 nan 0.000 0.437 32 A N -0.523 122.280 122.820 -0.027 0.000 2.597 32 A HA 0.628 4.948 4.320 0.000 0.000 0.292 32 A C -1.390 176.174 177.584 -0.033 0.000 1.057 32 A CA -0.535 51.485 52.037 -0.028 0.000 0.674 32 A CB 0.992 19.979 19.000 -0.022 0.000 1.278 32 A HN 0.002 nan 8.150 nan 0.000 0.416 33 I N 2.264 122.810 120.570 -0.040 0.000 2.382 33 I HA 0.445 4.615 4.170 0.000 0.000 0.286 33 I C 0.161 176.249 176.117 -0.048 0.000 1.002 33 I CA -0.340 60.934 61.300 -0.044 0.000 1.135 33 I CB 2.070 40.038 38.000 -0.053 0.000 1.288 33 I HN 0.764 nan 8.210 nan 0.000 0.448 34 T N 1.191 115.719 114.554 -0.044 0.000 2.855 34 T HA 0.666 5.016 4.350 0.000 0.000 0.281 34 T C -0.022 174.646 174.700 -0.054 0.000 1.007 34 T CA -0.722 61.347 62.100 -0.052 0.000 1.009 34 T CB 1.813 70.657 68.868 -0.040 0.000 0.983 34 T HN 0.576 nan 8.240 nan 0.000 0.455 35 T N -0.644 113.868 114.554 -0.070 0.000 2.940 35 T HA 0.811 5.161 4.350 0.000 0.000 0.288 35 T C -0.210 174.455 174.700 -0.057 0.000 1.033 35 T CA -0.752 61.311 62.100 -0.062 0.000 1.033 35 T CB 1.294 70.119 68.868 -0.071 0.000 1.079 35 T HN 0.962 nan 8.240 nan 0.000 0.496 36 V N -0.617 119.277 119.914 -0.033 0.000 3.159 36 V HA 0.694 4.814 4.120 0.000 0.000 0.308 36 V C 0.175 176.267 176.094 -0.003 0.000 1.190 36 V CA -1.436 60.855 62.300 -0.015 0.000 1.037 36 V CB 1.341 33.168 31.823 0.007 0.000 1.060 36 V HN 1.013 nan 8.190 nan 0.000 0.437 37 V N 0.200 120.118 119.914 0.007 0.000 3.051 37 V HA 0.867 4.987 4.120 0.000 0.000 0.306 37 V C 1.068 177.190 176.094 0.047 0.000 1.083 37 V CA 1.075 63.387 62.300 0.020 0.000 1.104 37 V CB 0.103 31.937 31.823 0.019 0.000 1.027 37 V HN 1.652 nan 8.190 nan 0.000 0.483 38 G N 1.591 110.444 108.800 0.087 0.000 2.229 38 G HA2 -0.088 3.872 3.960 0.000 0.000 0.089 38 G HA3 -0.088 3.872 3.960 0.000 0.000 0.089 38 G C 0.517 175.592 174.900 0.291 0.000 0.832 38 G CA 0.221 45.442 45.100 0.203 0.000 1.234 38 G HN 0.543 nan 8.290 nan 0.000 0.466 39 N N 0.252 119.044 118.700 0.153 0.000 2.137 39 N HA 0.000 4.740 4.740 0.000 0.000 0.190 39 N C 0.934 176.462 175.510 0.029 0.000 1.017 39 N CA 1.528 54.562 53.050 -0.027 0.000 0.859 39 N CB 0.048 38.300 38.487 -0.391 0.000 1.002 39 N HN 0.220 nan 8.380 nan 0.000 0.428 40 Q N -1.053 118.762 119.800 0.024 0.000 2.693 40 Q HA 0.208 4.548 4.340 0.000 0.000 0.306 40 Q C -0.777 175.237 176.000 0.023 0.000 0.969 40 Q CA -0.491 55.327 55.803 0.025 0.000 0.757 40 Q CB 1.196 29.937 28.738 0.004 0.000 1.494 40 Q HN 0.186 nan 8.270 nan 0.000 0.459 41 T N -1.100 113.461 114.554 0.011 0.000 2.926 41 T HA 0.134 4.484 4.350 0.000 0.000 0.307 41 T C 1.424 176.118 174.700 -0.011 0.000 1.059 41 T CA -0.379 61.724 62.100 0.004 0.000 1.122 41 T CB 0.397 69.264 68.868 -0.002 0.000 0.972 41 T HN 0.516 nan 8.240 nan 0.000 0.545 42 L N 2.235 123.450 121.223 -0.013 0.000 2.103 42 L HA -0.122 4.218 4.340 0.000 0.000 0.215 42 L C 2.636 179.479 176.870 -0.045 0.000 1.080 42 L CA 2.526 57.348 54.840 -0.029 0.000 0.764 42 L CB -1.350 40.692 42.059 -0.029 0.000 0.890 42 L HN 0.961 nan 8.230 nan 0.000 0.435 43 A N -0.852 121.943 122.820 -0.041 0.000 1.855 43 A HA -0.222 4.098 4.320 0.000 0.000 0.215 43 A C 2.324 179.866 177.584 -0.070 0.000 1.191 43 A CA 1.927 53.931 52.037 -0.054 0.000 0.613 43 A CB -0.504 18.469 19.000 -0.045 0.000 0.829 43 A HN 0.499 nan 8.150 nan 0.000 0.442 44 K N -0.516 119.849 120.400 -0.060 0.000 2.032 44 K HA -0.095 4.225 4.320 0.000 0.000 0.209 44 K C 1.865 178.434 176.600 -0.051 0.000 1.048 44 K CA 1.487 57.735 56.287 -0.065 0.000 0.927 44 K CB -0.484 31.994 32.500 -0.038 0.000 0.712 44 K HN 0.251 nan 8.250 nan 0.000 0.441 45 V N 1.311 121.199 119.914 -0.042 0.000 2.392 45 V HA -0.252 3.868 4.120 0.000 0.000 0.249 45 V C 2.064 178.120 176.094 -0.064 0.000 1.059 45 V CA 2.055 64.329 62.300 -0.043 0.000 1.051 45 V CB -0.496 31.303 31.823 -0.040 0.000 0.658 45 V HN 0.444 nan 8.190 nan 0.000 0.455 46 T N -0.819 113.683 114.554 -0.085 0.000 2.857 46 T HA -0.157 4.193 4.350 0.000 0.000 0.266 46 T C 2.022 176.615 174.700 -0.180 0.000 1.048 46 T CA 1.381 63.410 62.100 -0.118 0.000 1.139 46 T CB -0.196 68.605 68.868 -0.112 0.000 0.874 46 T HN 0.410 nan 8.240 nan 0.000 0.455 47 R N 1.232 121.621 120.500 -0.185 0.000 2.081 47 R HA -0.101 4.239 4.340 0.000 0.000 0.235 47 R C 2.054 178.224 176.300 -0.217 0.000 1.131 47 R CA 1.458 57.383 56.100 -0.292 0.000 0.960 47 R CB -0.181 29.993 30.300 -0.210 0.000 0.856 47 R HN 0.241 nan 8.270 nan 0.000 0.436 48 N N 0.742 119.426 118.700 -0.027 0.000 2.120 48 N HA -0.144 4.596 4.740 0.000 0.000 0.188 48 N C 1.598 177.090 175.510 -0.030 0.000 1.024 48 N CA 1.585 54.682 53.050 0.079 0.000 0.852 48 N CB -0.440 38.102 38.487 0.093 0.000 1.003 48 N HN 0.330 nan 8.380 nan 0.000 0.424 49 A N 1.059 123.828 122.820 -0.086 0.000 1.972 49 A HA -0.177 4.143 4.320 0.000 0.000 0.219 49 A C 2.158 179.652 177.584 -0.151 0.000 1.169 49 A CA 1.298 53.277 52.037 -0.096 0.000 0.635 49 A CB -0.491 18.451 19.000 -0.097 0.000 0.810 49 A HN 0.362 nan 8.150 nan 0.000 0.446 50 Q N -1.162 118.475 119.800 -0.271 0.000 2.046 50 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 50 Q C 2.112 177.974 176.000 -0.229 0.000 0.975 50 Q CA 1.312 56.897 55.803 -0.362 0.000 0.836 50 Q CB -0.357 27.900 28.738 -0.801 0.000 0.896 50 Q HN 0.581 nan 8.270 nan 0.000 0.428 51 L N 0.783 121.891 121.223 -0.193 0.000 1.971 51 L HA -0.190 4.150 4.340 0.000 0.000 0.215 51 L C 2.302 179.102 176.870 -0.117 0.000 1.072 51 L CA 1.985 56.863 54.840 0.064 0.000 0.758 51 L CB -0.868 41.261 42.059 0.117 0.000 0.889 51 L HN 0.222 nan 8.230 nan 0.000 0.433 52 V N -0.872 118.957 119.914 -0.141 0.000 2.515 52 V HA -0.098 4.022 4.120 0.000 0.000 0.250 52 V C 2.425 178.441 176.094 -0.130 0.000 1.058 52 V CA 1.612 63.802 62.300 -0.184 0.000 1.064 52 V CB -1.066 30.757 31.823 -0.000 0.000 0.675 52 V HN 0.523 nan 8.190 nan 0.000 0.461 53 A N 0.054 122.809 122.820 -0.108 0.000 1.933 53 A HA -0.189 4.131 4.320 0.000 0.000 0.218 53 A C 1.863 179.387 177.584 -0.100 0.000 1.175 53 A CA 2.017 53.982 52.037 -0.119 0.000 0.628 53 A CB -0.800 18.131 19.000 -0.116 0.000 0.814 53 A HN 0.613 nan 8.150 nan 0.000 0.444 54 D N -0.011 120.352 120.400 -0.061 0.000 2.084 54 D HA -0.084 4.556 4.640 0.000 0.000 0.196 54 D C 1.825 178.084 176.300 -0.069 0.000 0.985 54 D CA 1.062 55.046 54.000 -0.027 0.000 0.826 54 D CB -0.319 40.515 40.800 0.057 0.000 0.978 54 D HN 0.462 nan 8.370 nan 0.000 0.456 55 I N 0.756 121.241 120.570 -0.141 0.000 2.208 55 I HA -0.263 3.907 4.170 0.000 0.000 0.245 55 I C 1.967 178.037 176.117 -0.078 0.000 1.097 55 I CA 1.167 62.361 61.300 -0.178 0.000 1.363 55 I CB -0.162 37.581 38.000 -0.428 0.000 1.051 55 I HN -0.046 nan 8.210 nan 0.000 0.413 56 A N 0.347 123.136 122.820 -0.050 0.000 2.251 56 A HA 0.310 4.630 4.320 0.000 0.000 0.209 56 A C 1.671 179.301 177.584 0.077 0.000 1.187 56 A CA 0.606 52.677 52.037 0.056 0.000 0.823 56 A CB -0.708 18.352 19.000 0.099 0.000 0.846 56 A HN 0.560 nan 8.150 nan 0.000 0.486 57 G N 0.111 108.914 108.800 0.004 0.000 2.323 57 G HA2 -0.238 3.722 3.960 0.000 0.000 0.292 57 G HA3 -0.238 3.722 3.960 0.000 0.000 0.292 57 G C 0.023 174.914 174.900 -0.014 0.000 1.040 57 G CA 0.431 45.542 45.100 0.019 0.000 0.942 57 G HN 0.532 nan 8.290 nan 0.000 0.506 58 I N 1.034 121.500 120.570 -0.174 0.000 2.474 58 I HA 0.487 4.657 4.170 0.000 0.000 0.287 58 I C 0.965 177.012 176.117 -0.117 0.000 1.048 58 I CA 0.477 61.595 61.300 -0.304 0.000 1.383 58 I CB 1.188 38.926 38.000 -0.436 0.000 1.412 58 I HN 0.378 nan 8.210 nan 0.000 0.531 59 T N 0.344 114.859 114.554 -0.064 0.000 2.900 59 T HA 0.593 4.943 4.350 0.000 0.000 0.303 59 T C 0.387 175.079 174.700 -0.013 0.000 1.142 59 T CA -0.139 61.946 62.100 -0.025 0.000 1.007 59 T CB 1.845 70.714 68.868 0.001 0.000 1.156 59 T HN 1.039 nan 8.240 nan 0.000 0.490 60 G N 0.267 109.062 108.800 -0.009 0.000 2.143 60 G HA2 -0.160 3.800 3.960 0.000 0.000 0.249 60 G HA3 -0.160 3.800 3.960 0.000 0.000 0.249 60 G C -0.090 174.808 174.900 -0.004 0.000 0.981 60 G CA 0.036 45.137 45.100 0.001 0.000 0.665 60 G HN 1.330 nan 8.290 nan 0.000 0.528 61 V N 2.690 122.591 119.914 -0.022 0.000 2.407 61 V HA 0.526 4.646 4.120 0.000 0.000 0.291 61 V C -1.573 174.502 176.094 -0.032 0.000 1.018 61 V CA -1.505 60.779 62.300 -0.027 0.000 0.842 61 V CB 2.019 33.813 31.823 -0.048 0.000 0.996 61 V HN 0.246 nan 8.190 nan 0.000 0.426 62 P HA 0.368 nan 4.420 nan 0.000 0.276 62 P C -0.787 176.491 177.300 -0.038 0.000 1.230 62 P CA -0.056 63.030 63.100 -0.024 0.000 0.776 62 P CB 1.259 32.952 31.700 -0.010 0.000 0.888 63 I N 2.198 122.739 120.570 -0.048 0.000 2.359 63 I HA 0.431 4.601 4.170 0.000 0.000 0.284 63 I C 0.204 176.283 176.117 -0.064 0.000 1.018 63 I CA -0.698 60.563 61.300 -0.064 0.000 1.173 63 I CB 1.412 39.361 38.000 -0.084 0.000 1.326 63 I HN 0.332 nan 8.210 nan 0.000 0.462 64 A N 5.269 128.050 122.820 -0.064 0.000 2.303 64 A HA 0.861 5.181 4.320 0.000 0.000 0.320 64 A C 0.022 177.539 177.584 -0.113 0.000 1.192 64 A CA -0.510 51.482 52.037 -0.075 0.000 0.821 64 A CB 1.150 20.117 19.000 -0.055 0.000 1.188 64 A HN 0.748 nan 8.150 nan 0.000 0.492 65 A N 1.844 124.580 122.820 -0.140 0.000 2.371 65 A HA 0.705 5.025 4.320 0.000 0.000 0.257 65 A C 0.803 178.184 177.584 -0.339 0.000 1.089 65 A CA 0.405 52.335 52.037 -0.179 0.000 0.794 65 A CB 0.322 19.236 19.000 -0.144 0.000 1.029 65 A HN 1.637 nan 8.150 nan 0.000 0.488 66 G N -0.702 107.907 108.800 -0.317 0.000 3.234 66 G HA2 0.432 4.392 3.960 0.000 0.000 0.159 66 G HA3 0.432 4.392 3.960 0.000 0.000 0.159 66 G C -0.321 174.445 174.900 -0.223 0.000 1.175 66 G CA -0.247 44.563 45.100 -0.482 0.000 0.900 66 G HN 0.929 nan 8.290 nan 0.000 0.621 67 C N 1.682 120.991 119.300 0.014 0.000 2.596 67 C HA 0.203 4.663 4.460 0.000 0.000 0.414 67 C C 1.336 176.347 174.990 0.035 0.000 1.396 67 C CA 0.171 59.247 59.018 0.097 0.000 1.698 67 C CB -0.017 27.787 27.740 0.107 0.000 2.572 67 C HN 0.772 nan 8.230 nan 0.000 0.604 68 D N 0.672 121.097 120.400 0.041 0.000 2.349 68 D HA 0.087 4.727 4.640 0.000 0.000 0.214 68 D C 0.227 176.539 176.300 0.020 0.000 1.063 68 D CA 0.334 54.346 54.000 0.019 0.000 0.847 68 D CB 0.302 41.112 40.800 0.017 0.000 0.933 68 D HN 0.617 nan 8.370 nan 0.000 0.513 69 K N 0.020 120.435 120.400 0.026 0.000 2.536 69 K HA 0.458 4.778 4.320 0.000 0.000 0.269 69 K C -2.932 173.678 176.600 0.017 0.000 0.965 69 K CA -1.806 54.491 56.287 0.018 0.000 0.860 69 K CB 2.672 35.182 32.500 0.018 0.000 1.423 69 K HN -0.216 nan 8.250 nan 0.000 0.438 70 P HA 0.046 nan 4.420 nan 0.000 0.272 70 P C 0.427 177.733 177.300 0.010 0.000 1.240 70 P CA -0.513 62.588 63.100 0.002 0.000 0.791 70 P CB 0.522 32.214 31.700 -0.014 0.000 0.978 71 L N 2.337 123.568 121.223 0.014 0.000 1.989 71 L HA -0.168 4.172 4.340 0.000 0.000 0.211 71 L C 1.719 178.592 176.870 0.006 0.000 1.071 71 L CA 2.289 57.138 54.840 0.015 0.000 0.749 71 L CB -0.820 41.252 42.059 0.022 0.000 0.890 71 L HN 0.206 nan 8.230 nan 0.000 0.431 72 V N -2.915 116.999 119.914 0.000 0.000 3.250 72 V HA 0.174 4.294 4.120 0.000 0.000 0.240 72 V C 1.207 177.296 176.094 -0.008 0.000 1.275 72 V CA -0.218 62.079 62.300 -0.005 0.000 1.206 72 V CB 0.159 31.976 31.823 -0.010 0.000 0.976 72 V HN 0.147 nan 8.190 nan 0.000 0.467 73 R N 1.125 121.618 120.500 -0.012 0.000 2.649 73 R HA 0.331 4.671 4.340 0.000 0.000 0.270 73 R C 0.140 176.433 176.300 -0.012 0.000 1.105 73 R CA -0.167 55.923 56.100 -0.015 0.000 1.193 73 R CB 0.294 30.579 30.300 -0.025 0.000 1.120 73 R HN 0.085 nan 8.270 nan 0.000 0.561 74 K N 1.257 121.651 120.400 -0.011 0.000 2.185 74 K HA 0.191 4.511 4.320 0.000 0.000 0.271 74 K C 0.293 176.888 176.600 -0.009 0.000 1.013 74 K CA -0.169 56.114 56.287 -0.006 0.000 0.943 74 K CB 0.526 33.025 32.500 -0.001 0.000 0.998 74 K HN 0.484 nan 8.250 nan 0.000 0.468 75 I N 2.242 122.811 120.570 -0.002 0.000 2.845 75 I HA -0.112 4.058 4.170 0.000 0.000 0.296 75 I C 0.658 176.778 176.117 0.005 0.000 1.216 75 I CA 0.816 62.116 61.300 0.000 0.000 1.438 75 I CB 0.104 38.110 38.000 0.010 0.000 1.342 75 I HN 0.363 nan 8.210 nan 0.000 0.577 76 M N 7.010 126.610 119.600 -0.000 0.000 2.224 76 M HA 0.318 4.798 4.480 0.000 0.000 0.281 76 M C -0.572 175.780 176.300 0.087 0.000 1.025 76 M CA -0.382 54.931 55.300 0.023 0.000 0.954 76 M CB 1.761 34.341 32.600 -0.033 0.000 1.639 76 M HN 0.744 nan 8.290 nan 0.000 0.461 77 T N 1.089 115.740 114.554 0.162 0.000 2.905 77 T HA 0.880 5.230 4.350 0.000 0.000 0.283 77 T C -0.075 174.827 174.700 0.338 0.000 1.031 77 T CA -0.535 61.721 62.100 0.260 0.000 1.002 77 T CB 1.909 70.853 68.868 0.128 0.000 1.200 77 T HN 0.707 nan 8.240 nan 0.000 0.560 78 A N -0.058 122.909 122.820 0.244 0.000 3.105 78 A HA 0.660 4.980 4.320 0.000 0.000 0.297 78 A C 1.506 179.143 177.584 0.089 0.000 0.977 78 A CA -0.155 51.936 52.037 0.090 0.000 1.020 78 A CB -0.683 18.112 19.000 -0.341 0.000 1.098 78 A HN 1.116 nan 8.150 nan 0.000 0.497 79 G N -0.978 107.829 108.800 0.011 0.000 2.559 79 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 79 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 79 G C 0.998 175.878 174.900 -0.034 0.000 1.126 79 G CA 1.074 46.160 45.100 -0.023 0.000 0.778 79 G HN 0.796 nan 8.290 nan 0.000 0.543 80 H N -0.717 118.401 119.070 0.080 0.000 2.547 80 H HA 0.163 4.719 4.556 -0.000 0.000 0.272 80 H C 2.023 177.353 175.328 0.002 0.000 0.989 80 H CA 0.102 56.175 56.048 0.041 0.000 1.214 80 H CB 0.411 30.181 29.762 0.013 0.000 1.389 80 H HN 0.273 nan 8.280 nan 0.000 0.577 81 I N -0.702 119.918 120.570 0.084 0.000 3.039 81 I HA -0.081 4.089 4.170 0.000 0.000 0.270 81 I C 1.203 177.288 176.117 -0.054 0.000 1.150 81 I CA 1.042 62.297 61.300 -0.075 0.000 1.448 81 I CB -0.551 37.314 38.000 -0.225 0.000 1.197 81 I HN 0.418 nan 8.210 nan 0.000 0.450 82 H N 1.197 120.378 119.070 0.185 0.000 2.520 82 H HA 0.423 4.979 4.556 -0.000 0.000 0.284 82 H C 0.977 176.422 175.328 0.194 0.000 1.037 82 H CA 0.656 56.834 56.048 0.216 0.000 1.168 82 H CB 0.572 30.382 29.762 0.080 0.000 1.497 82 H HN 0.333 nan 8.280 nan 0.000 0.547 83 G N 1.564 110.560 108.800 0.326 0.000 2.829 83 G HA2 -0.300 3.660 3.960 0.000 0.000 0.628 83 G HA3 -0.300 3.660 3.960 0.000 0.000 0.628 83 G C 0.609 175.579 174.900 0.117 0.000 1.412 83 G CA 0.131 45.361 45.100 0.217 0.000 0.864 83 G HN 0.397 nan 8.290 nan 0.000 0.544 84 E N -0.309 119.940 120.200 0.081 0.000 2.072 84 E HA -0.132 4.218 4.350 0.000 0.000 0.191 84 E C 2.760 179.390 176.600 0.051 0.000 0.985 84 E CA 1.997 58.426 56.400 0.049 0.000 0.801 84 E CB -0.201 29.524 29.700 0.042 0.000 0.750 84 E HN 0.871 nan 8.360 nan 0.000 0.452 85 S N -1.180 114.564 115.700 0.075 0.000 2.481 85 S HA 0.041 4.511 4.470 0.000 0.000 0.231 85 S C 1.727 176.394 174.600 0.111 0.000 0.996 85 S CA 0.930 59.195 58.200 0.109 0.000 0.942 85 S CB 0.095 63.443 63.200 0.247 0.000 0.768 85 S HN 0.550 nan 8.310 nan 0.000 0.520 86 G N 0.688 109.546 108.800 0.097 0.000 2.284 86 G HA2 -0.313 3.647 3.960 0.000 0.000 0.247 86 G HA3 -0.313 3.647 3.960 0.000 0.000 0.247 86 G C 0.405 175.363 174.900 0.097 0.000 1.012 86 G CA 0.525 45.677 45.100 0.086 0.000 0.618 86 G HN 0.609 nan 8.290 nan 0.000 0.521 87 M N 1.753 121.418 119.600 0.108 0.000 2.866 87 M HA 0.537 5.017 4.480 0.000 0.000 0.319 87 M C 1.616 177.878 176.300 -0.062 0.000 1.244 87 M CA 0.536 55.879 55.300 0.072 0.000 0.974 87 M CB -0.450 32.224 32.600 0.124 0.000 1.291 87 M HN 1.597 nan 8.290 nan 0.000 0.513 88 G N 0.544 109.253 108.800 -0.150 0.000 3.024 88 G HA2 -0.409 3.551 3.960 0.000 0.000 0.339 88 G HA3 -0.409 3.551 3.960 0.000 0.000 0.339 88 G C 0.582 175.081 174.900 -0.669 0.000 1.200 88 G CA 1.047 45.721 45.100 -0.710 0.000 0.968 88 G HN 0.876 nan 8.290 nan 0.000 0.593 89 T N -1.717 112.527 114.554 -0.517 0.000 3.460 89 T HA 0.559 4.909 4.350 0.000 0.000 0.304 89 T C 0.295 174.919 174.700 -0.126 0.000 0.991 89 T CA 0.694 62.636 62.100 -0.263 0.000 0.975 89 T CB 0.061 68.801 68.868 -0.213 0.000 1.196 89 T HN 1.824 nan 8.240 nan 0.000 0.490 90 V N -0.243 119.592 119.914 -0.133 0.000 2.686 90 V HA 0.933 5.053 4.120 0.000 0.000 0.295 90 V C 0.380 176.321 176.094 -0.255 0.000 1.057 90 V CA -1.191 61.025 62.300 -0.140 0.000 1.012 90 V CB 0.661 32.438 31.823 -0.078 0.000 1.006 90 V HN 0.554 nan 8.190 nan 0.000 0.477 91 A N 3.589 126.301 122.820 -0.180 0.000 2.309 91 A HA 0.749 5.069 4.320 0.000 0.000 0.298 91 A C -0.738 176.718 177.584 -0.213 0.000 1.165 91 A CA -0.505 51.473 52.037 -0.098 0.000 0.821 91 A CB 0.172 19.160 19.000 -0.021 0.000 1.102 91 A HN 0.852 nan 8.150 nan 0.000 0.500 92 Y N 2.160 122.470 120.300 0.017 0.000 2.354 92 Y HA 0.473 5.023 4.550 0.000 0.000 0.322 92 Y C -1.263 174.560 175.900 -0.130 0.000 1.253 92 Y CA -1.807 56.295 58.100 0.003 0.000 1.272 92 Y CB 0.263 38.782 38.460 0.098 0.000 1.255 92 Y HN 0.559 nan 8.280 nan 0.000 0.500 93 P HA 0.209 nan 4.420 nan 0.000 0.276 93 P C -0.097 177.003 177.300 -0.332 0.000 1.261 93 P CA -0.192 62.749 63.100 -0.266 0.000 0.800 93 P CB 1.224 32.707 31.700 -0.361 0.000 1.066 94 A N 0.228 122.907 122.820 -0.235 0.000 1.930 94 A HA -0.083 4.237 4.320 0.000 0.000 0.217 94 A C 1.021 178.453 177.584 -0.253 0.000 1.175 94 A CA 1.351 53.277 52.037 -0.185 0.000 0.627 94 A CB -0.524 18.408 19.000 -0.113 0.000 0.815 94 A HN 0.739 nan 8.150 nan 0.000 0.443 95 E N -2.170 117.840 120.200 -0.317 0.000 2.340 95 E HA 0.564 4.914 4.350 0.000 0.000 0.273 95 E C -1.745 174.629 176.600 -0.376 0.000 0.891 95 E CA -0.778 55.460 56.400 -0.270 0.000 0.757 95 E CB 1.326 30.962 29.700 -0.107 0.000 1.231 95 E HN 0.185 nan 8.360 nan 0.000 0.439 96 F N 1.821 121.769 119.950 -0.003 0.000 2.425 96 F HA 0.364 4.891 4.527 0.000 0.000 0.331 96 F C 1.287 177.078 175.800 -0.016 0.000 1.085 96 F CA -0.474 57.521 58.000 -0.009 0.000 1.028 96 F CB 1.415 40.411 39.000 -0.006 0.000 1.177 96 F HN 0.444 nan 8.300 nan 0.000 0.487 97 K N 0.352 120.848 120.400 0.160 0.000 2.137 97 K HA 0.028 4.348 4.320 0.000 0.000 0.202 97 K C 0.171 176.816 176.600 0.074 0.000 1.052 97 K CA 0.643 56.977 56.287 0.078 0.000 0.961 97 K CB 0.006 32.530 32.500 0.041 0.000 0.741 97 K HN 0.430 nan 8.250 nan 0.000 0.452 98 N N 2.056 120.806 118.700 0.083 0.000 2.472 98 N HA 0.071 4.811 4.740 0.000 0.000 0.277 98 N C -0.656 174.869 175.510 0.025 0.000 1.081 98 N CA 0.200 53.266 53.050 0.025 0.000 0.973 98 N CB 0.992 39.466 38.487 -0.021 0.000 1.105 98 N HN -0.050 nan 8.380 nan 0.000 0.470 99 K N 1.044 121.448 120.400 0.006 0.000 2.156 99 K HA 0.379 4.699 4.320 0.000 0.000 0.250 99 K C -0.304 176.276 176.600 -0.033 0.000 0.955 99 K CA -0.809 55.478 56.287 0.000 0.000 0.855 99 K CB 1.728 34.236 32.500 0.014 0.000 1.101 99 K HN 0.150 nan 8.250 nan 0.000 0.434 100 V N 2.424 122.312 119.914 -0.043 0.000 2.521 100 V HA -0.033 4.087 4.120 0.000 0.000 0.286 100 V C 1.052 177.126 176.094 -0.034 0.000 1.034 100 V CA -0.231 62.036 62.300 -0.055 0.000 1.045 100 V CB 0.510 32.294 31.823 -0.064 0.000 0.974 100 V HN 0.657 nan 8.190 nan 0.000 0.480 101 D N 3.009 123.389 120.400 -0.034 0.000 2.346 101 D HA -0.044 4.596 4.640 0.000 0.000 0.236 101 D C 0.997 177.290 176.300 -0.012 0.000 1.259 101 D CA 0.175 54.164 54.000 -0.019 0.000 0.898 101 D CB 0.964 41.754 40.800 -0.017 0.000 1.178 101 D HN 0.776 nan 8.370 nan 0.000 0.457 102 E N 0.411 120.611 120.200 0.000 0.000 2.170 102 E HA -0.033 4.317 4.350 0.000 0.000 0.191 102 E C 0.331 176.943 176.600 0.021 0.000 0.981 102 E CA 0.201 56.607 56.400 0.009 0.000 0.830 102 E CB 0.393 30.100 29.700 0.012 0.000 0.775 102 E HN 0.300 nan 8.360 nan 0.000 0.470 103 R N 0.520 121.035 120.500 0.025 0.000 2.641 103 R HA 0.080 4.420 4.340 0.000 0.000 0.269 103 R C 0.304 176.643 176.300 0.065 0.000 1.074 103 R CA -0.279 55.851 56.100 0.050 0.000 1.133 103 R CB 0.406 30.733 30.300 0.046 0.000 1.029 103 R HN 0.171 nan 8.270 nan 0.000 0.488 104 H N 1.116 120.188 119.070 0.002 0.000 2.610 104 H HA 0.079 4.635 4.556 0.000 0.000 0.336 104 H C 0.669 175.999 175.328 0.004 0.000 1.087 104 H CA 0.333 56.382 56.048 0.002 0.000 1.405 104 H CB 1.518 31.282 29.762 0.004 0.000 1.460 104 H HN 0.768 nan 8.280 nan 0.000 0.538 105 A N 4.934 127.661 122.820 -0.156 0.000 1.927 105 A HA -0.187 4.133 4.320 0.000 0.000 0.220 105 A C 2.534 180.193 177.584 0.127 0.000 1.185 105 A CA 1.972 53.987 52.037 -0.037 0.000 0.639 105 A CB -0.817 18.109 19.000 -0.125 0.000 0.820 105 A HN 0.564 nan 8.150 nan 0.000 0.451 106 V N 0.803 120.942 119.914 0.374 0.000 2.407 106 V HA -0.256 3.864 4.120 0.000 0.000 0.248 106 V C 2.252 178.436 176.094 0.150 0.000 1.055 106 V CA 2.121 64.574 62.300 0.255 0.000 1.049 106 V CB -0.837 31.119 31.823 0.223 0.000 0.662 106 V HN 0.596 nan 8.190 nan 0.000 0.455 107 N N -0.193 118.604 118.700 0.161 0.000 2.250 107 N HA -0.068 4.672 4.740 0.000 0.000 0.181 107 N C 1.724 177.279 175.510 0.074 0.000 1.017 107 N CA 0.989 54.091 53.050 0.086 0.000 0.866 107 N CB -0.259 38.271 38.487 0.072 0.000 0.985 107 N HN 0.354 nan 8.380 nan 0.000 0.429 108 L N 1.875 123.144 121.223 0.077 0.000 2.017 108 L HA -0.018 4.322 4.340 0.000 0.000 0.208 108 L C 2.016 178.915 176.870 0.048 0.000 1.073 108 L CA 1.303 56.174 54.840 0.052 0.000 0.745 108 L CB -0.808 41.272 42.059 0.034 0.000 0.894 108 L HN 0.053 nan 8.230 nan 0.000 0.432 109 I N -0.669 119.931 120.570 0.050 0.000 2.163 109 I HA -0.360 3.810 4.170 0.000 0.000 0.243 109 I C 2.440 178.590 176.117 0.056 0.000 1.085 109 I CA 1.787 63.114 61.300 0.045 0.000 1.347 109 I CB -0.312 37.722 38.000 0.056 0.000 1.044 109 I HN 0.265 nan 8.210 nan 0.000 0.408 110 I N 0.053 120.661 120.570 0.063 0.000 2.286 110 I HA -0.295 3.875 4.170 0.000 0.000 0.248 110 I C 2.260 178.413 176.117 0.059 0.000 1.115 110 I CA 1.220 62.556 61.300 0.060 0.000 1.392 110 I CB -0.507 37.523 38.000 0.050 0.000 1.065 110 I HN 0.288 nan 8.210 nan 0.000 0.418 111 D N 1.086 121.521 120.400 0.059 0.000 2.078 111 D HA -0.152 4.488 4.640 0.000 0.000 0.193 111 D C 2.385 178.742 176.300 0.094 0.000 0.990 111 D CA 1.454 55.492 54.000 0.064 0.000 0.827 111 D CB -0.090 40.745 40.800 0.058 0.000 0.975 111 D HN 0.226 nan 8.370 nan 0.000 0.451 112 L N 0.427 121.705 121.223 0.092 0.000 1.989 112 L HA -0.204 4.136 4.340 0.000 0.000 0.211 112 L C 2.735 179.685 176.870 0.133 0.000 1.071 112 L CA 0.833 55.746 54.840 0.122 0.000 0.749 112 L CB -0.571 41.489 42.059 0.002 0.000 0.890 112 L HN -0.036 nan 8.230 nan 0.000 0.431 113 V N -0.722 119.231 119.914 0.064 0.000 2.343 113 V HA -0.297 3.823 4.120 0.000 0.000 0.247 113 V C 2.533 178.688 176.094 0.101 0.000 1.051 113 V CA 1.572 63.912 62.300 0.067 0.000 1.036 113 V CB -0.439 31.422 31.823 0.064 0.000 0.654 113 V HN 0.386 nan 8.190 nan 0.000 0.451 114 M N 0.690 120.345 119.600 0.091 0.000 2.254 114 M HA -0.056 4.424 4.480 0.000 0.000 0.265 114 M C 2.405 178.753 176.300 0.080 0.000 1.066 114 M CA 1.980 57.324 55.300 0.073 0.000 1.123 114 M CB -1.333 31.298 32.600 0.052 0.000 1.388 114 M HN 0.634 nan 8.290 nan 0.000 0.425 115 S N -1.546 114.221 115.700 0.111 0.000 2.496 115 S HA -0.003 4.467 4.470 0.000 0.000 0.224 115 S C 0.709 175.328 174.600 0.032 0.000 0.996 115 S CA 0.023 58.262 58.200 0.064 0.000 0.927 115 S CB -0.405 62.817 63.200 0.037 0.000 0.774 115 S HN 0.413 nan 8.310 nan 0.000 0.524 116 H N 1.485 120.565 119.070 0.017 0.000 2.499 116 H HA 0.527 5.083 4.556 -0.000 0.000 0.352 116 H C 0.222 175.560 175.328 0.016 0.000 1.237 116 H CA -0.611 55.446 56.048 0.015 0.000 1.343 116 H CB 0.372 30.144 29.762 0.016 0.000 1.578 116 H HN 0.123 nan 8.280 nan 0.000 0.577 117 E N 1.720 122.010 120.200 0.150 0.000 2.398 117 E HA 0.087 4.437 4.350 0.000 0.000 0.263 117 E C -2.166 174.485 176.600 0.084 0.000 1.046 117 E CA -1.450 55.001 56.400 0.085 0.000 0.908 117 E CB 0.101 29.839 29.700 0.064 0.000 0.963 117 E HN 0.398 nan 8.360 nan 0.000 0.431 118 P HA -0.072 nan 4.420 nan 0.000 0.267 118 P C -0.323 177.006 177.300 0.048 0.000 1.200 118 P CA 0.398 63.529 63.100 0.053 0.000 0.772 118 P CB 0.420 32.145 31.700 0.041 0.000 0.855 119 K N -0.284 120.144 120.400 0.048 0.000 3.069 119 K HA -0.160 4.160 4.320 0.000 0.000 0.267 119 K C 0.745 177.362 176.600 0.030 0.000 1.082 119 K CA 1.619 57.930 56.287 0.039 0.000 0.782 119 K CB -2.838 29.684 32.500 0.037 0.000 1.230 119 K HN 0.749 nan 8.250 nan 0.000 0.488 120 T N -3.247 111.325 114.554 0.029 0.000 2.959 120 T HA 0.349 4.699 4.350 0.000 0.000 0.254 120 T C 0.878 175.570 174.700 -0.013 0.000 1.003 120 T CA -0.267 61.844 62.100 0.019 0.000 0.950 120 T CB 0.347 69.242 68.868 0.045 0.000 1.090 120 T HN 0.217 nan 8.240 nan 0.000 0.503 121 I N 2.946 123.499 120.570 -0.027 0.000 2.377 121 I HA 0.459 4.629 4.170 0.000 0.000 0.293 121 I C -0.019 176.069 176.117 -0.048 0.000 0.987 121 I CA -0.888 60.375 61.300 -0.062 0.000 1.185 121 I CB 2.002 39.941 38.000 -0.102 0.000 1.341 121 I HN 0.176 nan 8.210 nan 0.000 0.455 122 T N 5.888 120.408 114.554 -0.057 0.000 2.807 122 T HA 0.611 4.961 4.350 0.000 0.000 0.279 122 T C -0.618 174.028 174.700 -0.091 0.000 0.993 122 T CA -0.706 61.353 62.100 -0.070 0.000 0.970 122 T CB 1.012 69.852 68.868 -0.047 0.000 0.950 122 T HN 0.362 nan 8.240 nan 0.000 0.441 123 L N 3.714 124.851 121.223 -0.144 0.000 2.305 123 L HA 0.582 4.922 4.340 0.000 0.000 0.281 123 L C -0.393 176.390 176.870 -0.146 0.000 1.085 123 L CA -1.041 53.708 54.840 -0.151 0.000 0.813 123 L CB 1.657 43.582 42.059 -0.223 0.000 1.157 123 L HN 0.507 nan 8.230 nan 0.000 0.436 124 V N 4.478 124.334 119.914 -0.097 0.000 2.276 124 V HA 0.269 4.389 4.120 0.000 0.000 0.268 124 V C -2.334 173.724 176.094 -0.061 0.000 1.032 124 V CA -1.421 60.834 62.300 -0.075 0.000 0.810 124 V CB 1.080 32.881 31.823 -0.037 0.000 1.060 124 V HN 0.586 nan 8.190 nan 0.000 0.446 125 P HA 0.344 nan 4.420 nan 0.000 0.286 125 P C 0.549 177.838 177.300 -0.019 0.000 1.269 125 P CA -0.069 63.005 63.100 -0.043 0.000 0.787 125 P CB 1.028 32.697 31.700 -0.050 0.000 0.920 126 T N -0.422 114.133 114.554 0.001 0.000 3.288 126 T HA 0.550 4.900 4.350 0.000 0.000 0.293 126 T C 0.478 175.202 174.700 0.039 0.000 1.008 126 T CA -0.369 61.743 62.100 0.020 0.000 0.929 126 T CB -0.366 68.515 68.868 0.022 0.000 1.152 126 T HN 0.392 nan 8.240 nan 0.000 0.517 127 G N -0.075 108.750 108.800 0.042 0.000 3.135 127 G HA2 0.692 4.652 3.960 0.000 0.000 0.278 127 G HA3 0.692 4.652 3.960 0.000 0.000 0.278 127 G C 0.095 175.037 174.900 0.070 0.000 1.302 127 G CA -0.377 44.764 45.100 0.068 0.000 0.880 127 G HN 0.450 nan 8.290 nan 0.000 0.574 128 G N -1.253 107.586 108.800 0.064 0.000 2.614 128 G HA2 0.396 4.356 3.960 0.000 0.000 0.239 128 G HA3 0.396 4.356 3.960 0.000 0.000 0.239 128 G C 0.468 175.395 174.900 0.044 0.000 1.240 128 G CA -0.518 44.602 45.100 0.033 0.000 0.842 128 G HN 0.466 nan 8.290 nan 0.000 0.584 129 L N 1.192 122.449 121.223 0.056 0.000 2.653 129 L HA 0.074 4.414 4.340 0.000 0.000 0.232 129 L C 2.488 179.406 176.870 0.080 0.000 1.169 129 L CA -0.019 54.867 54.840 0.076 0.000 0.951 129 L CB -0.390 41.739 42.059 0.116 0.000 1.181 129 L HN 0.609 nan 8.230 nan 0.000 0.460 130 T N -0.469 114.122 114.554 0.061 0.000 2.665 130 T HA -0.187 4.163 4.350 0.000 0.000 0.268 130 T C 1.701 176.449 174.700 0.081 0.000 1.035 130 T CA 1.753 63.892 62.100 0.065 0.000 1.151 130 T CB -0.169 68.728 68.868 0.049 0.000 0.862 130 T HN 0.377 nan 8.240 nan 0.000 0.438 131 N N 1.074 119.821 118.700 0.078 0.000 2.188 131 N HA -0.008 4.732 4.740 0.000 0.000 0.184 131 N C 1.821 177.394 175.510 0.105 0.000 1.018 131 N CA 0.769 53.876 53.050 0.095 0.000 0.858 131 N CB -0.366 38.162 38.487 0.068 0.000 0.989 131 N HN 0.301 nan 8.380 nan 0.000 0.426 132 I N 1.137 121.770 120.570 0.104 0.000 2.315 132 I HA -0.108 4.062 4.170 0.000 0.000 0.248 132 I C 2.269 178.510 176.117 0.206 0.000 1.117 132 I CA 0.572 61.964 61.300 0.152 0.000 1.404 132 I CB -1.561 36.514 38.000 0.125 0.000 1.071 132 I HN -0.003 nan 8.210 nan 0.000 0.419 133 A N 0.815 123.734 122.820 0.165 0.000 1.873 133 A HA -0.142 4.178 4.320 0.000 0.000 0.215 133 A C 2.356 179.997 177.584 0.094 0.000 1.186 133 A CA 1.198 53.322 52.037 0.144 0.000 0.616 133 A CB -0.424 18.651 19.000 0.126 0.000 0.823 133 A HN 0.212 nan 8.150 nan 0.000 0.442 134 M N -0.208 119.442 119.600 0.084 0.000 2.065 134 M HA -0.195 4.285 4.480 0.000 0.000 0.259 134 M C 2.565 178.897 176.300 0.054 0.000 1.069 134 M CA 1.826 57.160 55.300 0.057 0.000 1.110 134 M CB -1.448 31.190 32.600 0.063 0.000 1.328 134 M HN 0.496 nan 8.290 nan 0.000 0.405 135 A N 0.152 123.022 122.820 0.083 0.000 1.908 135 A HA -0.048 4.272 4.320 0.000 0.000 0.218 135 A C 2.394 180.014 177.584 0.059 0.000 1.181 135 A CA 2.281 54.366 52.037 0.080 0.000 0.627 135 A CB -0.940 18.128 19.000 0.114 0.000 0.818 135 A HN 0.526 nan 8.150 nan 0.000 0.445 136 A N -0.931 121.929 122.820 0.066 0.000 1.969 136 A HA -0.107 4.213 4.320 0.000 0.000 0.218 136 A C 2.240 179.785 177.584 -0.064 0.000 1.169 136 A CA 1.306 53.320 52.037 -0.039 0.000 0.635 136 A CB -0.340 18.587 19.000 -0.123 0.000 0.810 136 A HN 0.423 nan 8.150 nan 0.000 0.445 137 R N -1.277 119.209 120.500 -0.024 0.000 2.080 137 R HA 0.046 4.386 4.340 0.000 0.000 0.222 137 R C 1.990 178.275 176.300 -0.024 0.000 1.107 137 R CA 0.968 57.051 56.100 -0.028 0.000 0.980 137 R CB -0.976 29.319 30.300 -0.010 0.000 0.879 137 R HN 0.504 nan 8.270 nan 0.000 0.439 138 L N 1.367 122.583 121.223 -0.012 0.000 2.093 138 L HA -0.084 4.256 4.340 0.000 0.000 0.208 138 L C 0.274 177.136 176.870 -0.014 0.000 1.085 138 L CA 1.700 56.532 54.840 -0.013 0.000 0.755 138 L CB -0.075 41.978 42.059 -0.011 0.000 0.904 138 L HN 0.003 nan 8.230 nan 0.000 0.435 139 E N -0.643 119.550 120.200 -0.011 0.000 2.761 139 E HA 0.252 4.602 4.350 0.000 0.000 0.266 139 E C -2.087 174.496 176.600 -0.029 0.000 1.097 139 E CA -2.257 54.136 56.400 -0.012 0.000 0.773 139 E CB 0.824 30.527 29.700 0.006 0.000 1.453 139 E HN 0.044 nan 8.360 nan 0.000 0.388 140 P HA -0.141 nan 4.420 nan 0.000 0.226 140 P C 0.800 178.051 177.300 -0.082 0.000 1.146 140 P CA 0.557 63.604 63.100 -0.090 0.000 0.773 140 P CB 0.334 31.981 31.700 -0.089 0.000 0.772 141 R N 0.188 120.663 120.500 -0.042 0.000 2.237 141 R HA -0.025 4.315 4.340 0.000 0.000 0.219 141 R C 2.451 178.748 176.300 -0.005 0.000 1.080 141 R CA 0.883 56.968 56.100 -0.025 0.000 0.995 141 R CB -0.756 29.540 30.300 -0.008 0.000 0.875 141 R HN 0.353 nan 8.270 nan 0.000 0.462 142 I N -1.682 118.893 120.570 0.008 0.000 2.676 142 I HA -0.117 4.053 4.170 0.000 0.000 0.259 142 I C 2.096 178.274 176.117 0.102 0.000 1.194 142 I CA 0.848 62.188 61.300 0.066 0.000 1.473 142 I CB -0.303 37.761 38.000 0.107 0.000 1.096 142 I HN -0.074 nan 8.210 nan 0.000 0.443 143 V N 0.458 120.348 119.914 -0.040 0.000 2.515 143 V HA -0.181 3.939 4.120 0.000 0.000 0.250 143 V C 1.837 177.972 176.094 0.069 0.000 1.058 143 V CA 2.109 64.351 62.300 -0.096 0.000 1.064 143 V CB -0.778 30.623 31.823 -0.703 0.000 0.675 143 V HN 0.381 nan 8.190 nan 0.000 0.461 144 D N 0.055 120.464 120.400 0.014 0.000 2.323 144 D HA 0.024 4.664 4.640 0.000 0.000 0.209 144 D C 2.312 178.654 176.300 0.070 0.000 0.973 144 D CA 0.761 54.783 54.000 0.037 0.000 0.874 144 D CB 0.034 40.836 40.800 0.002 0.000 0.930 144 D HN 0.550 nan 8.370 nan 0.000 0.521 145 R N 0.110 120.660 120.500 0.084 0.000 2.189 145 R HA 0.118 4.458 4.340 0.000 0.000 0.203 145 R C 0.749 177.105 176.300 0.094 0.000 1.012 145 R CA -0.009 56.139 56.100 0.079 0.000 1.015 145 R CB 0.457 30.799 30.300 0.071 0.000 0.938 145 R HN -0.058 nan 8.270 nan 0.000 0.472 146 V N 2.473 122.473 119.914 0.144 0.000 2.763 146 V HA -0.100 4.020 4.120 0.000 0.000 0.306 146 V C 1.592 177.737 176.094 0.085 0.000 1.059 146 V CA 0.508 62.880 62.300 0.120 0.000 1.138 146 V CB 1.312 33.250 31.823 0.191 0.000 0.940 146 V HN 0.224 nan 8.190 nan 0.000 0.489 147 K N 3.139 123.558 120.400 0.032 0.000 2.001 147 K HA -0.059 4.261 4.320 0.000 0.000 0.208 147 K C 0.600 177.209 176.600 0.015 0.000 1.048 147 K CA 1.699 58.001 56.287 0.024 0.000 0.932 147 K CB 0.237 32.740 32.500 0.005 0.000 0.715 147 K HN 0.944 nan 8.250 nan 0.000 0.437 148 E N -1.929 118.247 120.200 -0.041 0.000 2.417 148 E HA 0.225 4.575 4.350 0.000 0.000 0.280 148 E C -1.596 174.866 176.600 -0.230 0.000 1.112 148 E CA -1.058 55.283 56.400 -0.097 0.000 0.863 148 E CB 1.366 31.043 29.700 -0.038 0.000 1.346 148 E HN -0.136 nan 8.360 nan 0.000 0.443 149 V N 1.174 120.866 119.914 -0.370 0.000 2.448 149 V HA 0.491 4.611 4.120 0.000 0.000 0.295 149 V C -0.742 175.162 176.094 -0.315 0.000 1.025 149 V CA -0.743 61.282 62.300 -0.458 0.000 0.859 149 V CB 1.536 32.865 31.823 -0.823 0.000 0.988 149 V HN 0.541 nan 8.190 nan 0.000 0.431 150 V N 6.578 126.358 119.914 -0.224 0.000 2.380 150 V HA 0.519 4.639 4.120 0.000 0.000 0.286 150 V C -0.475 175.525 176.094 -0.157 0.000 1.015 150 V CA -0.467 61.725 62.300 -0.181 0.000 0.834 150 V CB 1.360 33.148 31.823 -0.059 0.000 1.009 150 V HN 0.783 nan 8.190 nan 0.000 0.428 151 L N 2.457 123.577 121.223 -0.172 0.000 2.333 151 L HA 0.811 5.151 4.340 0.000 0.000 0.269 151 L C -0.450 176.383 176.870 -0.062 0.000 1.010 151 L CA -0.681 54.094 54.840 -0.108 0.000 0.818 151 L CB 1.786 43.777 42.059 -0.114 0.000 1.306 151 L HN 0.519 nan 8.230 nan 0.000 0.430 152 M N 2.626 122.213 119.600 -0.021 0.000 2.080 152 M HA 0.757 5.237 4.480 0.000 0.000 0.350 152 M C -0.314 175.999 176.300 0.022 0.000 1.173 152 M CA 0.113 55.413 55.300 -0.000 0.000 1.052 152 M CB -0.083 32.531 32.600 0.024 0.000 1.577 152 M HN 1.047 nan 8.290 nan 0.000 0.455 153 G N 2.337 111.153 108.800 0.028 0.000 2.361 153 G HA2 0.525 4.485 3.960 0.000 0.000 0.299 153 G HA3 0.525 4.485 3.960 0.000 0.000 0.299 153 G C -0.657 174.278 174.900 0.059 0.000 1.544 153 G CA 0.315 45.446 45.100 0.050 0.000 0.860 153 G HN 1.259 nan 8.290 nan 0.000 0.610 154 G N -1.199 107.619 108.800 0.031 0.000 2.698 154 G HA2 0.587 4.547 3.960 0.000 0.000 0.225 154 G HA3 0.587 4.547 3.960 0.000 0.000 0.225 154 G C 0.417 175.301 174.900 -0.025 0.000 1.345 154 G CA 0.786 45.891 45.100 0.009 0.000 0.871 154 G HN 2.834 nan 8.290 nan 0.000 0.540 155 G N -2.280 106.503 108.800 -0.027 0.000 1.824 155 G HA2 0.605 4.565 3.960 0.000 0.000 0.294 155 G HA3 0.605 4.565 3.960 0.000 0.000 0.294 155 G C 0.040 174.911 174.900 -0.049 0.000 1.796 155 G CA 0.396 45.437 45.100 -0.099 0.000 0.919 155 G HN 2.090 nan 8.290 nan 0.000 0.595 156 Y N -0.328 119.979 120.300 0.012 0.000 2.421 156 Y HA 0.154 4.704 4.550 0.000 0.000 0.292 156 Y C 1.440 177.381 175.900 0.070 0.000 1.136 156 Y CA 1.528 59.627 58.100 -0.001 0.000 1.255 156 Y CB 0.020 38.472 38.460 -0.014 0.000 0.991 156 Y HN 0.626 nan 8.280 nan 0.000 0.552 157 H N -0.758 118.267 119.070 -0.074 0.000 3.052 157 H HA 0.398 4.954 4.556 -0.000 0.000 0.257 157 H C -0.519 174.795 175.328 -0.022 0.000 1.193 157 H CA -0.321 55.748 56.048 0.034 0.000 1.072 157 H CB 0.769 30.583 29.762 0.086 0.000 1.685 157 H HN 0.286 nan 8.280 nan 0.000 0.630 158 E N 0.149 120.377 120.200 0.048 0.000 2.408 158 E HA 0.551 4.901 4.350 0.000 0.000 0.275 158 E C -0.680 175.951 176.600 0.052 0.000 0.935 158 E CA -0.954 55.485 56.400 0.066 0.000 0.775 158 E CB 3.041 32.788 29.700 0.078 0.000 1.277 158 E HN 0.235 nan 8.360 nan 0.000 0.455 159 G N 0.308 109.160 108.800 0.086 0.000 2.725 159 G HA2 0.407 4.367 3.960 0.000 0.000 0.288 159 G HA3 0.407 4.367 3.960 0.000 0.000 0.288 159 G C -0.313 174.656 174.900 0.115 0.000 1.399 159 G CA -0.485 44.661 45.100 0.076 0.000 0.859 159 G HN 0.560 nan 8.290 nan 0.000 0.479 160 N N -1.949 116.816 118.700 0.109 0.000 2.354 160 N HA 0.112 4.852 4.740 0.000 0.000 0.253 160 N C 1.890 177.466 175.510 0.110 0.000 1.096 160 N CA 1.186 54.312 53.050 0.126 0.000 0.820 160 N CB -0.229 38.351 38.487 0.154 0.000 1.610 160 N HN 0.597 nan 8.380 nan 0.000 0.501 161 A N 0.624 123.525 122.820 0.135 0.000 1.902 161 A HA 0.121 4.441 4.320 0.000 0.000 0.217 161 A C 1.412 179.053 177.584 0.095 0.000 1.181 161 A CA 2.067 54.195 52.037 0.152 0.000 0.623 161 A CB -0.930 18.175 19.000 0.174 0.000 0.818 161 A HN 0.690 nan 8.150 nan 0.000 0.443 162 T N -5.032 109.566 114.554 0.074 0.000 2.742 162 T HA 0.433 4.783 4.350 0.000 0.000 0.282 162 T C 1.053 175.786 174.700 0.054 0.000 1.025 162 T CA 0.389 62.521 62.100 0.054 0.000 1.020 162 T CB 1.037 69.928 68.868 0.040 0.000 1.317 162 T HN 0.525 nan 8.240 nan 0.000 0.538 163 S N -0.069 115.658 115.700 0.045 0.000 2.419 163 S HA -0.102 4.368 4.470 0.000 0.000 0.233 163 S C 1.664 176.296 174.600 0.053 0.000 1.016 163 S CA 1.397 59.625 58.200 0.047 0.000 0.974 163 S CB -0.976 62.246 63.200 0.036 0.000 0.786 163 S HN 1.506 nan 8.310 nan 0.000 0.492 164 V N -3.399 116.544 119.914 0.048 0.000 3.398 164 V HA 0.806 4.926 4.120 0.000 0.000 0.298 164 V C 0.224 176.342 176.094 0.041 0.000 1.496 164 V CA -0.244 62.087 62.300 0.052 0.000 1.044 164 V CB -0.299 31.554 31.823 0.051 0.000 0.880 164 V HN 0.623 nan 8.190 nan 0.000 0.443 165 A N 0.311 123.153 122.820 0.037 0.000 2.365 165 A HA 0.774 5.094 4.320 0.000 0.000 0.318 165 A C -0.552 177.057 177.584 0.042 0.000 1.091 165 A CA -0.499 51.553 52.037 0.024 0.000 0.763 165 A CB 1.700 20.706 19.000 0.009 0.000 1.248 165 A HN 0.258 nan 8.150 nan 0.000 0.442 166 E N 1.932 122.151 120.200 0.031 0.000 2.216 166 E HA 0.225 4.575 4.350 0.000 0.000 0.279 166 E C 0.297 176.956 176.600 0.098 0.000 0.997 166 E CA -0.549 55.886 56.400 0.058 0.000 0.817 166 E CB 0.804 30.514 29.700 0.017 0.000 1.096 166 E HN 0.592 nan 8.360 nan 0.000 0.393 167 F N 5.842 125.787 119.950 -0.008 0.000 2.045 167 F HA -0.389 4.138 4.527 0.000 0.000 0.297 167 F C 1.511 177.316 175.800 0.009 0.000 1.114 167 F CA 2.428 60.433 58.000 0.009 0.000 1.207 167 F CB -0.125 38.889 39.000 0.023 0.000 0.964 167 F HN 0.532 nan 8.300 nan 0.000 0.486 168 N N 0.557 119.384 118.700 0.211 0.000 2.192 168 N HA -0.202 4.538 4.740 0.000 0.000 0.188 168 N C 1.861 177.355 175.510 -0.027 0.000 1.013 168 N CA 1.780 54.879 53.050 0.082 0.000 0.863 168 N CB -0.397 38.165 38.487 0.126 0.000 0.990 168 N HN 0.345 nan 8.380 nan 0.000 0.430 169 I N 0.365 120.923 120.570 -0.021 0.000 2.400 169 I HA -0.026 4.144 4.170 0.000 0.000 0.248 169 I C 2.214 178.284 176.117 -0.078 0.000 1.109 169 I CA 0.420 61.701 61.300 -0.032 0.000 1.425 169 I CB -0.727 37.250 38.000 -0.039 0.000 1.094 169 I HN 0.091 nan 8.210 nan 0.000 0.425 170 I N 1.858 122.360 120.570 -0.114 0.000 2.493 170 I HA -0.227 3.943 4.170 0.000 0.000 0.254 170 I C 2.398 178.406 176.117 -0.182 0.000 1.160 170 I CA 0.974 62.198 61.300 -0.127 0.000 1.445 170 I CB 0.181 38.122 38.000 -0.098 0.000 1.086 170 I HN 0.144 nan 8.210 nan 0.000 0.433 171 I N -2.098 118.288 120.570 -0.306 0.000 2.916 171 I HA -0.035 4.135 4.170 0.000 0.000 0.267 171 I C 0.056 176.085 176.117 -0.146 0.000 1.263 171 I CA 0.983 62.105 61.300 -0.296 0.000 1.471 171 I CB -0.192 37.532 38.000 -0.460 0.000 1.089 171 I HN 0.093 nan 8.210 nan 0.000 0.468 172 D N 0.495 120.836 120.400 -0.098 0.000 2.826 172 D HA 0.210 4.850 4.640 0.000 0.000 0.239 172 D C -2.192 174.102 176.300 -0.011 0.000 1.329 172 D CA -1.243 52.733 54.000 -0.039 0.000 0.854 172 D CB 1.259 42.049 40.800 -0.017 0.000 1.494 172 D HN -0.102 nan 8.370 nan 0.000 0.540 173 P HA -0.087 nan 4.420 nan 0.000 0.217 173 P C 1.307 178.639 177.300 0.054 0.000 1.150 173 P CA 0.950 64.054 63.100 0.006 0.000 0.832 173 P CB 0.436 32.129 31.700 -0.012 0.000 0.787 174 E N 0.102 120.326 120.200 0.040 0.000 2.152 174 E HA -0.097 4.253 4.350 0.000 0.000 0.192 174 E C 1.994 178.663 176.600 0.116 0.000 0.983 174 E CA 1.341 57.780 56.400 0.065 0.000 0.818 174 E CB -1.333 28.376 29.700 0.014 0.000 0.758 174 E HN 0.163 nan 8.360 nan 0.000 0.467 175 A N 2.181 125.057 122.820 0.092 0.000 1.902 175 A HA 0.008 4.328 4.320 0.000 0.000 0.217 175 A C 2.540 180.226 177.584 0.170 0.000 1.181 175 A CA 2.214 54.320 52.037 0.116 0.000 0.623 175 A CB -0.737 18.316 19.000 0.088 0.000 0.818 175 A HN 0.333 nan 8.150 nan 0.000 0.443 176 A N -1.363 121.554 122.820 0.162 0.000 1.902 176 A HA -0.235 4.085 4.320 0.000 0.000 0.217 176 A C 2.145 179.888 177.584 0.265 0.000 1.181 176 A CA 1.766 53.940 52.037 0.228 0.000 0.623 176 A CB -0.988 18.078 19.000 0.110 0.000 0.818 176 A HN 0.724 nan 8.150 nan 0.000 0.443 177 H N 0.004 119.137 119.070 0.104 0.000 2.387 177 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 177 H C 1.931 177.353 175.328 0.157 0.000 1.099 177 H CA 1.995 58.101 56.048 0.096 0.000 1.315 177 H CB -0.106 29.678 29.762 0.036 0.000 1.380 177 H HN 0.495 nan 8.280 nan 0.000 0.513 178 I N -0.228 120.494 120.570 0.253 0.000 2.202 178 I HA -0.240 3.930 4.170 0.000 0.000 0.242 178 I C 2.719 178.953 176.117 0.195 0.000 1.091 178 I CA 0.803 62.218 61.300 0.190 0.000 1.368 178 I CB -0.216 37.873 38.000 0.148 0.000 1.058 178 I HN 0.044 nan 8.210 nan 0.000 0.410 179 V N 0.554 120.645 119.914 0.295 0.000 2.295 179 V HA -0.294 3.826 4.120 0.000 0.000 0.246 179 V C 2.211 178.565 176.094 0.434 0.000 1.049 179 V CA 2.010 64.566 62.300 0.425 0.000 1.024 179 V CB -0.697 31.330 31.823 0.340 0.000 0.648 179 V HN 0.246 nan 8.190 nan 0.000 0.447 180 F N 0.659 120.714 119.950 0.175 0.000 2.451 180 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 180 F C 1.933 177.851 175.800 0.197 0.000 1.101 180 F CA 1.401 59.492 58.000 0.152 0.000 1.436 180 F CB -0.641 38.358 39.000 -0.002 0.000 1.074 180 F HN 0.255 nan 8.300 nan 0.000 0.553 181 N N -1.199 117.635 118.700 0.224 0.000 2.280 181 N HA -0.017 4.723 4.740 0.000 0.000 0.192 181 N C 0.334 175.822 175.510 -0.036 0.000 1.109 181 N CA -0.002 53.101 53.050 0.088 0.000 0.855 181 N CB 0.209 38.664 38.487 -0.054 0.000 0.974 181 N HN -0.043 nan 8.380 nan 0.000 0.482 182 E N 0.091 120.235 120.200 -0.094 0.000 2.371 182 E HA 0.058 4.408 4.350 0.000 0.000 0.257 182 E C 0.816 177.129 176.600 -0.479 0.000 1.134 182 E CA 0.041 56.191 56.400 -0.416 0.000 0.919 182 E CB 0.886 30.009 29.700 -0.962 0.000 1.025 182 E HN 0.194 nan 8.360 nan 0.000 0.438 183 S N 0.295 115.707 115.700 -0.480 0.000 2.607 183 S HA -0.036 4.434 4.470 0.000 0.000 0.224 183 S C 0.567 175.076 174.600 -0.152 0.000 0.969 183 S CA -0.249 57.697 58.200 -0.424 0.000 0.927 183 S CB -0.442 62.608 63.200 -0.250 0.000 0.772 183 S HN 0.431 nan 8.310 nan 0.000 0.533 184 W N 1.864 123.080 121.300 -0.141 0.000 2.079 184 W HA 0.518 5.178 4.660 0.000 0.000 0.354 184 W C 0.040 176.598 176.519 0.066 0.000 1.302 184 W CA -1.867 55.456 57.345 -0.037 0.000 1.281 184 W CB -0.225 29.216 29.460 -0.031 0.000 1.165 184 W HN -0.056 nan 8.180 nan 0.000 0.603 185 Q N 0.958 120.921 119.800 0.272 0.000 2.296 185 Q HA 0.328 4.668 4.340 0.000 0.000 0.262 185 Q C -0.713 175.261 176.000 -0.042 0.000 0.981 185 Q CA -0.291 55.595 55.803 0.139 0.000 0.905 185 Q CB 1.517 30.294 28.738 0.065 0.000 1.186 185 Q HN 0.418 nan 8.270 nan 0.000 0.399 186 V N 2.604 122.462 119.914 -0.093 0.000 2.487 186 V HA 0.351 4.471 4.120 0.000 0.000 0.298 186 V C -0.086 175.840 176.094 -0.280 0.000 1.028 186 V CA -0.639 61.482 62.300 -0.298 0.000 0.860 186 V CB 2.139 33.688 31.823 -0.457 0.000 0.991 186 V HN 0.677 nan 8.190 nan 0.000 0.427 187 T N 6.221 120.596 114.554 -0.297 0.000 2.772 187 T HA 0.435 4.785 4.350 0.000 0.000 0.288 187 T C -0.266 174.269 174.700 -0.276 0.000 0.994 187 T CA -0.188 61.730 62.100 -0.304 0.000 0.951 187 T CB 0.872 69.460 68.868 -0.467 0.000 0.933 187 T HN 0.640 nan 8.240 nan 0.000 0.447 188 M N 5.032 124.527 119.600 -0.175 0.000 2.063 188 M HA 0.381 4.861 4.480 0.000 0.000 0.348 188 M C -1.005 175.257 176.300 -0.064 0.000 1.180 188 M CA -0.525 54.736 55.300 -0.064 0.000 1.059 188 M CB 0.305 32.975 32.600 0.116 0.000 1.544 188 M HN 0.252 nan 8.290 nan 0.000 0.447 189 V N 6.353 126.216 119.914 -0.085 0.000 2.258 189 V HA 0.373 4.493 4.120 0.000 0.000 0.258 189 V C 0.899 176.971 176.094 -0.036 0.000 1.121 189 V CA -0.403 61.849 62.300 -0.079 0.000 0.942 189 V CB -0.270 31.491 31.823 -0.103 0.000 1.170 189 V HN 0.999 nan 8.190 nan 0.000 0.487 190 G N 2.159 110.946 108.800 -0.022 0.000 2.543 190 G HA2 0.455 4.415 3.960 0.000 0.000 0.290 190 G HA3 0.455 4.415 3.960 0.000 0.000 0.290 190 G C 0.850 175.685 174.900 -0.109 0.000 1.310 190 G CA -0.755 44.316 45.100 -0.048 0.000 1.025 190 G HN 0.524 nan 8.290 nan 0.000 0.502 191 L N -0.138 120.980 121.223 -0.174 0.000 2.187 191 L HA -0.106 4.234 4.340 0.000 0.000 0.213 191 L C 2.352 179.042 176.870 -0.299 0.000 1.100 191 L CA 1.078 55.716 54.840 -0.336 0.000 0.765 191 L CB -0.290 41.523 42.059 -0.409 0.000 0.904 191 L HN 0.519 nan 8.230 nan 0.000 0.437 192 D N 0.159 120.409 120.400 -0.249 0.000 2.123 192 D HA -0.226 4.414 4.640 0.000 0.000 0.196 192 D C 2.117 178.367 176.300 -0.084 0.000 0.992 192 D CA 1.483 55.345 54.000 -0.230 0.000 0.833 192 D CB 0.080 40.534 40.800 -0.578 0.000 0.954 192 D HN 0.332 nan 8.370 nan 0.000 0.455 193 L N 0.786 121.963 121.223 -0.077 0.000 2.121 193 L HA -0.098 4.242 4.340 0.000 0.000 0.200 193 L C 2.669 179.503 176.870 -0.059 0.000 1.077 193 L CA 1.622 56.436 54.840 -0.042 0.000 0.766 193 L CB -0.713 41.319 42.059 -0.046 0.000 0.931 193 L HN 0.013 nan 8.230 nan 0.000 0.452 194 T N -3.919 110.590 114.554 -0.075 0.000 2.869 194 T HA -0.291 4.059 4.350 0.000 0.000 0.270 194 T C 1.556 176.240 174.700 -0.026 0.000 1.082 194 T CA 1.805 63.861 62.100 -0.073 0.000 1.123 194 T CB -1.096 67.827 68.868 0.093 0.000 0.856 194 T HN 0.577 nan 8.240 nan 0.000 0.499 195 H N 0.565 119.641 119.070 0.011 0.000 2.559 195 H HA 0.107 4.663 4.556 0.000 0.000 0.273 195 H C 2.331 177.655 175.328 -0.007 0.000 1.000 195 H CA 0.592 56.644 56.048 0.006 0.000 1.195 195 H CB 0.113 29.906 29.762 0.052 0.000 1.368 195 H HN 0.531 nan 8.280 nan 0.000 0.592 196 Q N -0.070 119.791 119.800 0.102 0.000 2.376 196 Q HA 0.154 4.494 4.340 0.000 0.000 0.206 196 Q C 1.010 177.116 176.000 0.177 0.000 0.921 196 Q CA 0.189 56.062 55.803 0.117 0.000 0.911 196 Q CB 0.772 29.563 28.738 0.088 0.000 1.032 196 Q HN 0.269 nan 8.270 nan 0.000 0.510 197 A N 1.509 124.324 122.820 -0.008 0.000 3.077 197 A HA 0.253 4.573 4.320 0.000 0.000 0.255 197 A C -0.252 177.450 177.584 0.196 0.000 1.728 197 A CA -0.142 51.839 52.037 -0.093 0.000 1.383 197 A CB -0.765 17.889 19.000 -0.576 0.000 1.097 197 A HN 0.215 nan 8.150 nan 0.000 0.634 198 L N 0.892 122.382 121.223 0.444 0.000 2.349 198 L HA 0.402 4.742 4.340 0.000 0.000 0.275 198 L C 0.872 178.059 176.870 0.529 0.000 1.115 198 L CA -0.339 54.727 54.840 0.377 0.000 0.820 198 L CB 1.325 43.555 42.059 0.285 0.000 1.135 198 L HN 0.487 nan 8.230 nan 0.000 0.445 199 A N 2.360 125.357 122.820 0.294 0.000 2.774 199 A HA 0.447 4.767 4.320 0.000 0.000 0.326 199 A C 0.458 178.021 177.584 -0.034 0.000 1.478 199 A CA -0.563 51.522 52.037 0.078 0.000 1.099 199 A CB -0.463 18.604 19.000 0.111 0.000 1.148 199 A HN 0.743 nan 8.150 nan 0.000 0.519 200 T N 0.022 114.559 114.554 -0.029 0.000 2.849 200 T HA 0.400 4.750 4.350 0.000 0.000 0.284 200 T C -1.716 172.930 174.700 -0.090 0.000 1.004 200 T CA -1.493 60.592 62.100 -0.024 0.000 1.021 200 T CB 0.736 69.627 68.868 0.038 0.000 1.013 200 T HN 0.172 nan 8.240 nan 0.000 0.527 201 P HA -0.097 nan 4.420 nan 0.000 0.217 201 P C -1.481 175.766 177.300 -0.087 0.000 1.158 201 P CA 1.507 64.566 63.100 -0.068 0.000 0.887 201 P CB -1.154 30.519 31.700 -0.044 0.000 0.792 202 P HA -0.157 nan 4.420 nan 0.000 0.216 202 P C 1.494 178.708 177.300 -0.143 0.000 1.153 202 P CA 1.277 64.329 63.100 -0.080 0.000 0.858 202 P CB -0.525 31.149 31.700 -0.043 0.000 0.789 203 I N -1.312 119.113 120.570 -0.241 0.000 2.202 203 I HA -0.172 3.998 4.170 0.000 0.000 0.242 203 I C 2.323 178.229 176.117 -0.352 0.000 1.091 203 I CA 1.496 62.527 61.300 -0.448 0.000 1.368 203 I CB -1.580 35.856 38.000 -0.940 0.000 1.058 203 I HN -0.013 nan 8.210 nan 0.000 0.410 204 L N 0.066 121.128 121.223 -0.268 0.000 2.131 204 L HA -0.245 4.095 4.340 0.000 0.000 0.210 204 L C 2.613 179.411 176.870 -0.119 0.000 1.092 204 L CA 1.165 55.901 54.840 -0.175 0.000 0.759 204 L CB -0.568 41.419 42.059 -0.119 0.000 0.903 204 L HN 0.293 nan 8.230 nan 0.000 0.435 205 Q N 0.747 120.482 119.800 -0.108 0.000 2.046 205 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 205 Q C 2.224 178.180 176.000 -0.072 0.000 0.975 205 Q CA 1.636 57.395 55.803 -0.073 0.000 0.836 205 Q CB -0.095 28.606 28.738 -0.061 0.000 0.896 205 Q HN 0.195 nan 8.270 nan 0.000 0.428 206 R N -0.974 119.470 120.500 -0.093 0.000 2.127 206 R HA -0.089 4.252 4.340 0.000 0.000 0.238 206 R C 2.168 178.426 176.300 -0.069 0.000 1.134 206 R CA 1.294 57.348 56.100 -0.078 0.000 0.975 206 R CB -0.242 30.001 30.300 -0.095 0.000 0.865 206 R HN 0.170 nan 8.270 nan 0.000 0.447 207 V N 0.755 120.617 119.914 -0.088 0.000 2.323 207 V HA -0.231 3.889 4.120 0.000 0.000 0.244 207 V C 2.271 178.344 176.094 -0.034 0.000 1.041 207 V CA 1.676 63.941 62.300 -0.059 0.000 1.025 207 V CB -0.406 31.375 31.823 -0.071 0.000 0.656 207 V HN 0.319 nan 8.190 nan 0.000 0.451 208 K N 0.268 120.645 120.400 -0.038 0.000 2.113 208 K HA -0.253 4.067 4.320 0.000 0.000 0.208 208 K C 1.939 178.529 176.600 -0.016 0.000 1.047 208 K CA 1.962 58.236 56.287 -0.023 0.000 0.928 208 K CB -0.142 32.343 32.500 -0.025 0.000 0.716 208 K HN 0.557 nan 8.250 nan 0.000 0.446 209 E N 0.036 120.223 120.200 -0.022 0.000 2.338 209 E HA -0.104 4.246 4.350 0.000 0.000 0.197 209 E C 1.636 178.230 176.600 -0.011 0.000 1.007 209 E CA 0.677 57.067 56.400 -0.016 0.000 0.849 209 E CB 0.229 29.917 29.700 -0.020 0.000 0.774 209 E HN 0.138 nan 8.360 nan 0.000 0.506 210 V N 0.936 120.845 119.914 -0.009 0.000 2.759 210 V HA -0.184 3.936 4.120 0.000 0.000 0.256 210 V C 0.637 176.732 176.094 0.003 0.000 1.080 210 V CA 1.045 63.343 62.300 -0.003 0.000 1.101 210 V CB -0.729 31.095 31.823 0.000 0.000 0.698 210 V HN 0.347 nan 8.190 nan 0.000 0.477 211 D N 1.508 121.910 120.400 0.004 0.000 2.740 211 D HA -0.161 4.479 4.640 0.000 0.000 0.231 211 D C 0.324 176.632 176.300 0.013 0.000 1.194 211 D CA 1.099 55.103 54.000 0.008 0.000 0.673 211 D CB -0.639 40.163 40.800 0.003 0.000 0.995 211 D HN 0.783 nan 8.370 nan 0.000 0.411 212 T N -2.853 111.714 114.554 0.021 0.000 2.864 212 T HA 0.458 4.808 4.350 0.000 0.000 0.289 212 T C 0.985 175.709 174.700 0.040 0.000 1.082 212 T CA -0.537 61.579 62.100 0.026 0.000 1.009 212 T CB 1.547 70.430 68.868 0.026 0.000 1.234 212 T HN -0.057 nan 8.240 nan 0.000 0.526 213 N N 0.963 119.687 118.700 0.040 0.000 2.058 213 N HA 0.062 4.802 4.740 0.000 0.000 0.191 213 N C -1.188 174.380 175.510 0.098 0.000 1.037 213 N CA 1.157 54.239 53.050 0.053 0.000 0.848 213 N CB -1.229 37.275 38.487 0.028 0.000 1.021 213 N HN 0.472 nan 8.380 nan 0.000 0.422 214 P HA -0.092 nan 4.420 nan 0.000 0.215 214 P C 0.793 178.210 177.300 0.194 0.000 1.153 214 P CA 1.710 64.906 63.100 0.159 0.000 0.853 214 P CB -0.155 31.613 31.700 0.114 0.000 0.788 215 A N -0.336 122.551 122.820 0.111 0.000 1.930 215 A HA -0.190 4.130 4.320 0.000 0.000 0.217 215 A C 2.231 179.856 177.584 0.068 0.000 1.175 215 A CA 1.390 53.473 52.037 0.075 0.000 0.627 215 A CB -0.975 18.050 19.000 0.042 0.000 0.815 215 A HN 0.071 nan 8.150 nan 0.000 0.443 216 R N -1.986 118.564 120.500 0.083 0.000 2.115 216 R HA -0.063 4.277 4.340 0.000 0.000 0.230 216 R C 1.938 178.295 176.300 0.095 0.000 1.111 216 R CA 1.346 57.488 56.100 0.069 0.000 0.976 216 R CB -0.415 29.923 30.300 0.064 0.000 0.870 216 R HN 0.607 nan 8.270 nan 0.000 0.445 217 F N 1.585 121.536 119.950 0.002 0.000 2.075 217 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 217 F C 2.304 178.110 175.800 0.010 0.000 1.113 217 F CA 1.655 59.654 58.000 -0.003 0.000 1.218 217 F CB -0.446 38.550 39.000 -0.006 0.000 0.984 217 F HN -0.140 nan 8.300 nan 0.000 0.472 218 M N -0.371 119.110 119.600 -0.199 0.000 2.108 218 M HA -0.203 4.277 4.480 0.000 0.000 0.261 218 M C 2.092 178.287 176.300 -0.176 0.000 1.066 218 M CA 1.806 56.949 55.300 -0.262 0.000 1.107 218 M CB -0.432 32.143 32.600 -0.042 0.000 1.356 218 M HN 0.365 nan 8.290 nan 0.000 0.406 219 L N 0.767 121.939 121.223 -0.086 0.000 2.042 219 L HA -0.215 4.125 4.340 0.000 0.000 0.210 219 L C 2.310 179.146 176.870 -0.057 0.000 1.076 219 L CA 2.145 56.955 54.840 -0.051 0.000 0.749 219 L CB -0.736 41.309 42.059 -0.023 0.000 0.893 219 L HN 0.467 nan 8.230 nan 0.000 0.432 220 E N -0.243 119.906 120.200 -0.086 0.000 2.031 220 E HA -0.239 4.111 4.350 0.000 0.000 0.193 220 E C 2.261 178.817 176.600 -0.074 0.000 0.994 220 E CA 1.892 58.254 56.400 -0.063 0.000 0.800 220 E CB -0.249 29.422 29.700 -0.048 0.000 0.752 220 E HN 0.688 nan 8.360 nan 0.000 0.447 221 I N -1.516 118.923 120.570 -0.219 0.000 2.315 221 I HA -0.182 3.988 4.170 0.000 0.000 0.248 221 I C 2.167 178.298 176.117 0.024 0.000 1.117 221 I CA 0.766 61.974 61.300 -0.153 0.000 1.404 221 I CB -0.327 37.453 38.000 -0.366 0.000 1.071 221 I HN 0.079 nan 8.210 nan 0.000 0.419 222 M N 1.323 120.921 119.600 -0.003 0.000 2.279 222 M HA -0.182 4.298 4.480 0.000 0.000 0.264 222 M C 1.718 178.097 176.300 0.132 0.000 1.062 222 M CA 1.675 57.042 55.300 0.111 0.000 1.099 222 M CB -1.453 31.184 32.600 0.063 0.000 1.394 222 M HN 0.433 nan 8.290 nan 0.000 0.426 223 D N -0.852 119.602 120.400 0.088 0.000 2.084 223 D HA -0.211 4.429 4.640 0.000 0.000 0.196 223 D C 1.986 178.365 176.300 0.131 0.000 0.985 223 D CA 1.121 55.171 54.000 0.083 0.000 0.826 223 D CB -0.117 40.720 40.800 0.062 0.000 0.978 223 D HN 0.340 nan 8.370 nan 0.000 0.456 224 Y N -0.491 119.838 120.300 0.048 0.000 2.181 224 Y HA -0.275 4.275 4.550 -0.000 0.000 0.288 224 Y C 2.014 177.990 175.900 0.128 0.000 1.146 224 Y CA 1.651 59.790 58.100 0.066 0.000 1.164 224 Y CB -0.515 37.977 38.460 0.053 0.000 0.982 224 Y HN 0.098 nan 8.280 nan 0.000 0.515 225 Y N 0.971 121.349 120.300 0.131 0.000 2.165 225 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 225 Y C 2.521 178.440 175.900 0.032 0.000 1.155 225 Y CA 2.102 60.248 58.100 0.076 0.000 1.164 225 Y CB -0.978 37.542 38.460 0.102 0.000 0.978 225 Y HN 0.159 nan 8.280 nan 0.000 0.513 226 T N 0.022 114.598 114.554 0.037 0.000 2.746 226 T HA -0.162 4.188 4.350 0.000 0.000 0.267 226 T C 1.836 176.489 174.700 -0.080 0.000 1.039 226 T CA 1.747 63.811 62.100 -0.060 0.000 1.142 226 T CB -0.108 68.745 68.868 -0.025 0.000 0.866 226 T HN 0.045 nan 8.240 nan 0.000 0.444 227 K N 0.847 121.187 120.400 -0.100 0.000 2.063 227 K HA 0.045 4.365 4.320 0.000 0.000 0.208 227 K C 1.965 178.442 176.600 -0.206 0.000 1.048 227 K CA 0.834 57.033 56.287 -0.146 0.000 0.928 227 K CB -0.725 31.674 32.500 -0.168 0.000 0.713 227 K HN 0.209 nan 8.250 nan 0.000 0.442 228 I N -0.540 119.874 120.570 -0.261 0.000 2.142 228 I HA -0.254 3.916 4.170 0.000 0.000 0.240 228 I C 1.851 177.802 176.117 -0.278 0.000 1.078 228 I CA 1.384 62.515 61.300 -0.281 0.000 1.343 228 I CB -0.444 37.390 38.000 -0.277 0.000 1.046 228 I HN 0.129 nan 8.210 nan 0.000 0.405 229 Y N 0.747 120.853 120.300 -0.323 0.000 2.207 229 Y HA -0.304 4.246 4.550 -0.000 0.000 0.287 229 Y C 2.662 178.381 175.900 -0.301 0.000 1.156 229 Y CA 1.795 59.707 58.100 -0.313 0.000 1.182 229 Y CB -0.376 37.868 38.460 -0.360 0.000 0.979 229 Y HN 0.285 nan 8.280 nan 0.000 0.521 230 Q N -1.066 118.661 119.800 -0.121 0.000 2.167 230 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 230 Q C 2.049 177.833 176.000 -0.361 0.000 0.970 230 Q CA 1.565 57.283 55.803 -0.142 0.000 0.855 230 Q CB -0.031 28.664 28.738 -0.072 0.000 0.911 230 Q HN 0.383 nan 8.270 nan 0.000 0.438 231 S N 0.429 115.873 115.700 -0.427 0.000 2.356 231 S HA -0.017 4.453 4.470 0.000 0.000 0.179 231 S C 1.335 175.398 174.600 -0.895 0.000 0.940 231 S CA 0.187 58.047 58.200 -0.566 0.000 0.955 231 S CB -0.434 62.587 63.200 -0.298 0.000 0.861 231 S HN 0.274 nan 8.310 nan 0.000 0.527 232 N N 2.277 120.661 118.700 -0.526 0.000 2.081 232 N HA -0.177 4.563 4.740 0.000 0.000 0.193 232 N C 0.522 175.765 175.510 -0.445 0.000 1.015 232 N CA 1.399 54.197 53.050 -0.420 0.000 0.891 232 N CB -0.405 37.887 38.487 -0.324 0.000 1.076 232 N HN 0.389 nan 8.380 nan 0.000 0.607 233 R N 0.429 120.648 120.500 -0.468 0.000 3.256 233 R HA 0.191 4.531 4.340 0.000 0.000 0.263 233 R C -0.725 175.422 176.300 -0.255 0.000 1.388 233 R CA -0.478 55.423 56.100 -0.332 0.000 1.580 233 R CB -0.441 29.620 30.300 -0.398 0.000 1.255 233 R HN 0.288 nan 8.270 nan 0.000 0.640 234 Y N 2.380 122.614 120.300 -0.110 0.000 3.001 234 Y HA -0.240 4.310 4.550 -0.000 0.000 0.374 234 Y C 0.898 176.790 175.900 -0.013 0.000 1.222 234 Y CA 1.176 59.244 58.100 -0.054 0.000 1.605 234 Y CB 0.005 38.435 38.460 -0.049 0.000 1.091 234 Y HN 0.378 nan 8.280 nan 0.000 0.570 235 M N 0.969 120.661 119.600 0.154 0.000 2.605 235 M HA 0.291 4.771 4.480 0.000 0.000 0.281 235 M C 0.403 176.745 176.300 0.069 0.000 1.166 235 M CA -0.423 54.937 55.300 0.100 0.000 0.875 235 M CB 1.912 34.581 32.600 0.116 0.000 1.732 235 M HN 0.507 nan 8.290 nan 0.000 0.504 236 A N 0.938 123.778 122.820 0.033 0.000 1.972 236 A HA 0.436 4.756 4.320 0.000 0.000 0.219 236 A C 0.802 178.382 177.584 -0.007 0.000 1.169 236 A CA 2.005 54.052 52.037 0.016 0.000 0.635 236 A CB -0.110 18.892 19.000 0.004 0.000 0.810 236 A HN 0.869 nan 8.150 nan 0.000 0.446 237 A N -2.109 120.694 122.820 -0.028 0.000 2.486 237 A HA 0.773 5.093 4.320 0.000 0.000 0.289 237 A C -0.113 177.364 177.584 -0.178 0.000 1.176 237 A CA -0.119 51.879 52.037 -0.065 0.000 0.757 237 A CB 0.482 19.465 19.000 -0.028 0.000 1.337 237 A HN 1.279 nan 8.150 nan 0.000 0.423 238 A N -0.309 122.336 122.820 -0.292 0.000 2.304 238 A HA 0.710 5.030 4.320 0.000 0.000 0.301 238 A C 0.294 177.503 177.584 -0.625 0.000 1.132 238 A CA 0.153 51.732 52.037 -0.763 0.000 0.819 238 A CB 0.428 18.937 19.000 -0.817 0.000 1.094 238 A HN 2.218 nan 8.150 nan 0.000 0.492 239 A N 1.298 123.528 122.820 -0.985 0.000 2.260 239 A HA 0.532 4.852 4.320 0.000 0.000 0.308 239 A C 0.063 177.359 177.584 -0.480 0.000 1.254 239 A CA -0.139 51.569 52.037 -0.549 0.000 0.874 239 A CB 0.248 18.962 19.000 -0.476 0.000 1.153 239 A HN 2.051 nan 8.150 nan 0.000 0.527 240 V N 2.834 122.660 119.914 -0.147 0.000 2.270 240 V HA 0.352 4.472 4.120 0.000 0.000 0.263 240 V C 0.687 176.719 176.094 -0.103 0.000 1.066 240 V CA -0.129 62.201 62.300 0.050 0.000 0.857 240 V CB -1.022 30.946 31.823 0.242 0.000 1.099 240 V HN 0.922 nan 8.190 nan 0.000 0.476 241 H N 2.133 121.261 119.070 0.098 0.000 2.270 241 H HA -0.054 4.502 4.556 0.000 0.000 0.299 241 H C 1.697 177.019 175.328 -0.011 0.000 1.077 241 H CA 2.400 58.456 56.048 0.013 0.000 1.294 241 H CB -0.156 29.639 29.762 0.055 0.000 1.371 241 H HN 0.586 nan 8.280 nan 0.000 0.491 242 D N 0.412 120.915 120.400 0.171 0.000 2.133 242 D HA -0.114 4.526 4.640 0.000 0.000 0.195 242 D C -0.574 175.768 176.300 0.069 0.000 0.997 242 D CA 1.265 55.322 54.000 0.096 0.000 0.840 242 D CB -1.588 39.261 40.800 0.081 0.000 0.947 242 D HN 0.374 nan 8.370 nan 0.000 0.452 243 P HA -0.071 nan 4.420 nan 0.000 0.218 243 P C 1.288 178.692 177.300 0.173 0.000 1.148 243 P CA 0.815 63.992 63.100 0.129 0.000 0.822 243 P CB -0.032 31.773 31.700 0.176 0.000 0.784 244 C N -0.767 118.557 119.300 0.041 0.000 2.411 244 C HA -0.061 4.399 4.460 0.000 0.000 0.279 244 C C 2.858 177.858 174.990 0.018 0.000 1.288 244 C CA 1.139 60.102 59.018 -0.091 0.000 1.764 244 C CB -1.861 25.698 27.740 -0.301 0.000 1.974 244 C HN 0.242 nan 8.230 nan 0.000 0.498 245 A N 0.313 123.147 122.820 0.024 0.000 1.930 245 A HA -0.037 4.283 4.320 0.000 0.000 0.217 245 A C 2.254 179.885 177.584 0.078 0.000 1.175 245 A CA 1.916 53.971 52.037 0.031 0.000 0.627 245 A CB -0.523 18.479 19.000 0.003 0.000 0.815 245 A HN 0.386 nan 8.150 nan 0.000 0.443 246 V N -0.237 119.721 119.914 0.072 0.000 2.453 246 V HA -0.149 3.971 4.120 0.000 0.000 0.247 246 V C 3.012 179.153 176.094 0.077 0.000 1.048 246 V CA 1.550 63.889 62.300 0.064 0.000 1.049 246 V CB -1.217 30.633 31.823 0.045 0.000 0.672 246 V HN 0.579 nan 8.190 nan 0.000 0.457 247 A N -0.346 122.541 122.820 0.111 0.000 1.917 247 A HA -0.318 4.002 4.320 0.000 0.000 0.219 247 A C 2.182 179.822 177.584 0.093 0.000 1.182 247 A CA 2.309 54.414 52.037 0.113 0.000 0.633 247 A CB -0.912 18.232 19.000 0.240 0.000 0.819 247 A HN 0.661 nan 8.150 nan 0.000 0.448 248 Y N 0.473 120.779 120.300 0.009 0.000 2.256 248 Y HA -0.168 4.382 4.550 0.000 0.000 0.288 248 Y C 2.193 178.085 175.900 -0.013 0.000 1.155 248 Y CA 1.829 59.925 58.100 -0.007 0.000 1.203 248 Y CB -0.128 38.319 38.460 -0.022 0.000 0.980 248 Y HN 0.079 nan 8.280 nan 0.000 0.530 249 V N 0.132 120.071 119.914 0.040 0.000 2.453 249 V HA -0.270 3.850 4.120 0.000 0.000 0.247 249 V C 2.275 178.312 176.094 -0.095 0.000 1.048 249 V CA 1.859 64.138 62.300 -0.036 0.000 1.049 249 V CB -0.490 31.349 31.823 0.026 0.000 0.672 249 V HN 0.414 nan 8.190 nan 0.000 0.457 250 I N -0.006 120.528 120.570 -0.061 0.000 2.113 250 I HA -0.114 4.056 4.170 0.000 0.000 0.238 250 I C 0.884 176.945 176.117 -0.093 0.000 1.070 250 I CA 1.582 62.846 61.300 -0.060 0.000 1.332 250 I CB 0.082 38.060 38.000 -0.036 0.000 1.044 250 I HN 0.328 nan 8.210 nan 0.000 0.402 251 D N -0.682 119.651 120.400 -0.112 0.000 2.386 251 D HA 0.209 4.849 4.640 0.000 0.000 0.247 251 D C -2.085 174.097 176.300 -0.197 0.000 1.336 251 D CA -2.046 51.878 54.000 -0.126 0.000 0.976 251 D CB 1.626 42.388 40.800 -0.063 0.000 1.257 251 D HN -0.202 nan 8.370 nan 0.000 0.570 252 P HA -0.130 nan 4.420 nan 0.000 0.220 252 P C 1.146 178.353 177.300 -0.155 0.000 1.144 252 P CA 0.987 63.787 63.100 -0.501 0.000 0.800 252 P CB 0.201 31.609 31.700 -0.486 0.000 0.772 253 S N -1.382 114.268 115.700 -0.084 0.000 2.603 253 S HA -0.066 4.404 4.470 0.000 0.000 0.229 253 S C 1.662 176.277 174.600 0.024 0.000 0.972 253 S CA 0.760 58.953 58.200 -0.013 0.000 0.935 253 S CB -1.564 61.630 63.200 -0.010 0.000 0.769 253 S HN 0.139 nan 8.310 nan 0.000 0.536 254 V N -0.556 119.376 119.914 0.029 0.000 3.078 254 V HA 0.268 4.388 4.120 0.000 0.000 0.265 254 V C 0.715 176.858 176.094 0.082 0.000 1.122 254 V CA 0.750 63.091 62.300 0.068 0.000 1.141 254 V CB -1.553 30.325 31.823 0.092 0.000 0.735 254 V HN 0.824 nan 8.190 nan 0.000 0.498 255 M N -0.278 119.383 119.600 0.103 0.000 2.578 255 M HA 0.650 5.130 4.480 0.000 0.000 0.276 255 M C -0.625 175.746 176.300 0.118 0.000 1.245 255 M CA -0.401 54.962 55.300 0.104 0.000 0.871 255 M CB 2.021 34.684 32.600 0.104 0.000 1.722 255 M HN 0.049 nan 8.290 nan 0.000 0.473 256 T N -0.134 114.474 114.554 0.090 0.000 2.909 256 T HA 0.794 5.144 4.350 0.000 0.000 0.286 256 T C 0.033 174.783 174.700 0.083 0.000 1.002 256 T CA -0.214 61.936 62.100 0.083 0.000 1.074 256 T CB 1.351 70.257 68.868 0.063 0.000 0.984 256 T HN 0.900 nan 8.240 nan 0.000 0.495 257 T N -0.391 114.209 114.554 0.076 0.000 2.906 257 T HA 0.632 4.982 4.350 0.000 0.000 0.295 257 T C -1.151 173.572 174.700 0.039 0.000 1.061 257 T CA -1.001 61.129 62.100 0.051 0.000 1.000 257 T CB 2.139 71.028 68.868 0.037 0.000 1.103 257 T HN 0.646 nan 8.240 nan 0.000 0.486 258 E N 0.950 121.166 120.200 0.027 0.000 2.222 258 E HA 0.341 4.691 4.350 0.000 0.000 0.267 258 E C -0.847 175.745 176.600 -0.013 0.000 0.884 258 E CA -0.811 55.604 56.400 0.026 0.000 0.764 258 E CB 2.835 32.577 29.700 0.070 0.000 1.169 258 E HN 0.602 nan 8.360 nan 0.000 0.413 259 R N 2.389 122.878 120.500 -0.020 0.000 2.205 259 R HA 0.311 4.651 4.340 0.000 0.000 0.342 259 R C -0.580 175.673 176.300 -0.079 0.000 1.058 259 R CA -0.281 55.788 56.100 -0.051 0.000 0.904 259 R CB 0.062 30.341 30.300 -0.036 0.000 1.089 259 R HN 0.319 nan 8.270 nan 0.000 0.471 260 V N 1.765 121.593 119.914 -0.144 0.000 3.147 260 V HA 0.666 4.786 4.120 0.000 0.000 0.306 260 V C -2.815 173.151 176.094 -0.214 0.000 1.209 260 V CA -2.990 59.179 62.300 -0.217 0.000 1.023 260 V CB 2.105 33.653 31.823 -0.458 0.000 1.059 260 V HN 0.580 nan 8.190 nan 0.000 0.435 261 P HA 0.461 nan 4.420 nan 0.000 0.271 261 P C -0.977 176.226 177.300 -0.161 0.000 1.220 261 P CA 0.044 63.059 63.100 -0.141 0.000 0.768 261 P CB 1.077 32.719 31.700 -0.096 0.000 0.848 262 V N 3.590 123.448 119.914 -0.093 0.000 2.638 262 V HA 0.513 4.633 4.120 0.000 0.000 0.306 262 V C -0.411 175.654 176.094 -0.049 0.000 1.052 262 V CA -0.336 61.925 62.300 -0.065 0.000 0.885 262 V CB 2.325 34.176 31.823 0.046 0.000 0.999 262 V HN 0.462 nan 8.190 nan 0.000 0.424 263 D N 2.374 122.693 120.400 -0.135 0.000 2.552 263 D HA 0.564 5.204 4.640 0.000 0.000 0.239 263 D C -1.342 174.828 176.300 -0.217 0.000 1.139 263 D CA -0.454 53.455 54.000 -0.152 0.000 0.914 263 D CB 2.308 43.071 40.800 -0.062 0.000 1.461 263 D HN 0.256 nan 8.370 nan 0.000 0.462 264 I N 1.590 122.058 120.570 -0.170 0.000 2.377 264 I HA 0.249 4.419 4.170 0.000 0.000 0.293 264 I C 0.254 176.399 176.117 0.045 0.000 0.987 264 I CA -0.726 60.510 61.300 -0.107 0.000 1.185 264 I CB 1.213 39.156 38.000 -0.095 0.000 1.341 264 I HN 0.367 nan 8.210 nan 0.000 0.455 265 E N 5.558 125.755 120.200 -0.005 0.000 2.194 265 E HA 0.271 4.621 4.350 0.000 0.000 0.284 265 E C -0.030 176.573 176.600 0.005 0.000 1.035 265 E CA 0.061 56.466 56.400 0.010 0.000 0.836 265 E CB 0.828 30.525 29.700 -0.005 0.000 1.070 265 E HN 0.561 nan 8.360 nan 0.000 0.401 266 L N 2.920 124.142 121.223 -0.002 0.000 2.515 266 L HA 0.096 4.436 4.340 0.000 0.000 0.223 266 L C 1.560 178.412 176.870 -0.030 0.000 1.079 266 L CA 1.034 55.856 54.840 -0.029 0.000 0.857 266 L CB 0.137 42.148 42.059 -0.079 0.000 1.050 266 L HN 0.671 nan 8.230 nan 0.000 0.476 267 T N -4.117 110.423 114.554 -0.023 0.000 2.975 267 T HA 0.191 4.541 4.350 0.000 0.000 0.257 267 T C 1.056 175.749 174.700 -0.011 0.000 1.003 267 T CA 0.144 62.232 62.100 -0.019 0.000 0.932 267 T CB 0.114 68.970 68.868 -0.020 0.000 1.087 267 T HN 0.102 nan 8.240 nan 0.000 0.512 268 G N 1.211 110.008 108.800 -0.007 0.000 2.491 268 G HA2 0.248 4.208 3.960 0.000 0.000 0.238 268 G HA3 0.248 4.208 3.960 0.000 0.000 0.238 268 G C 0.652 175.551 174.900 -0.002 0.000 1.277 268 G CA -0.425 44.674 45.100 -0.002 0.000 0.851 268 G HN 0.313 nan 8.290 nan 0.000 0.573 269 K N 1.255 121.655 120.400 0.001 0.000 2.076 269 K HA 0.089 4.409 4.320 0.000 0.000 0.204 269 K C 2.077 178.680 176.600 0.005 0.000 1.051 269 K CA 0.629 56.917 56.287 0.002 0.000 0.949 269 K CB -0.101 32.401 32.500 0.003 0.000 0.726 269 K HN 0.529 nan 8.250 nan 0.000 0.443 270 L N 0.147 121.374 121.223 0.007 0.000 2.354 270 L HA 0.026 4.366 4.340 0.000 0.000 0.212 270 L C 1.602 178.480 176.870 0.012 0.000 1.091 270 L CA 0.886 55.732 54.840 0.011 0.000 0.828 270 L CB 0.202 42.268 42.059 0.013 0.000 0.973 270 L HN 0.192 nan 8.230 nan 0.000 0.461 271 T N -2.098 112.462 114.554 0.010 0.000 3.186 271 T HA 0.215 4.565 4.350 0.000 0.000 0.257 271 T C 0.272 174.973 174.700 0.001 0.000 1.029 271 T CA -0.378 61.727 62.100 0.010 0.000 0.916 271 T CB -0.238 68.638 68.868 0.013 0.000 1.041 271 T HN -0.041 nan 8.240 nan 0.000 0.562 272 L N 2.432 123.654 121.223 -0.002 0.000 2.540 272 L HA 0.471 4.811 4.340 0.000 0.000 0.276 272 L C 1.292 178.152 176.870 -0.017 0.000 1.212 272 L CA 1.792 56.625 54.840 -0.011 0.000 0.893 272 L CB -0.422 41.630 42.059 -0.012 0.000 1.138 272 L HN 0.571 nan 8.230 nan 0.000 0.491 273 G N 3.478 112.263 108.800 -0.025 0.000 2.179 273 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 273 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 273 G C 0.418 175.289 174.900 -0.049 0.000 0.977 273 G CA 0.335 45.411 45.100 -0.040 0.000 0.641 273 G HN 0.795 nan 8.290 nan 0.000 0.533 274 M N 2.592 122.170 119.600 -0.037 0.000 2.238 274 M HA 0.459 4.939 4.480 0.000 0.000 0.347 274 M C 0.993 177.242 176.300 -0.085 0.000 1.173 274 M CA 0.721 56.000 55.300 -0.036 0.000 1.147 274 M CB 0.514 33.111 32.600 -0.005 0.000 1.547 274 M HN 0.395 nan 8.290 nan 0.000 0.455 275 T N 2.702 117.197 114.554 -0.098 0.000 2.794 275 T HA 0.429 4.779 4.350 0.000 0.000 0.304 275 T C -0.261 174.389 174.700 -0.083 0.000 0.973 275 T CA -0.965 61.029 62.100 -0.178 0.000 0.972 275 T CB -0.302 68.457 68.868 -0.181 0.000 0.952 275 T HN 0.436 nan 8.240 nan 0.000 0.509 276 V N 3.292 123.152 119.914 -0.089 0.000 2.427 276 V HA 0.574 4.694 4.120 0.000 0.000 0.268 276 V C 0.697 176.736 176.094 -0.091 0.000 1.046 276 V CA -0.648 61.626 62.300 -0.044 0.000 0.970 276 V CB 0.033 31.837 31.823 -0.032 0.000 1.001 276 V HN 1.126 nan 8.190 nan 0.000 0.476 277 A N 3.708 126.460 122.820 -0.112 0.000 2.330 277 A HA 0.612 4.932 4.320 0.000 0.000 0.327 277 A C -0.372 176.993 177.584 -0.364 0.000 1.155 277 A CA -0.551 51.290 52.037 -0.327 0.000 0.803 277 A CB 1.004 19.661 19.000 -0.571 0.000 1.208 277 A HN 0.723 nan 8.150 nan 0.000 0.477 278 D N 2.249 122.426 120.400 -0.371 0.000 2.479 278 D HA 0.378 5.018 4.640 0.000 0.000 0.218 278 D C -0.326 175.812 176.300 -0.271 0.000 1.131 278 D CA -0.245 53.620 54.000 -0.226 0.000 0.916 278 D CB -0.180 40.548 40.800 -0.120 0.000 1.022 278 D HN 0.323 nan 8.370 nan 0.000 0.515 279 F N 1.519 121.445 119.950 -0.040 0.000 2.811 279 F HA 0.203 4.730 4.527 -0.000 0.000 0.301 279 F C 1.226 177.015 175.800 -0.018 0.000 1.151 279 F CA -0.153 57.816 58.000 -0.051 0.000 1.412 279 F CB -0.093 38.873 39.000 -0.057 0.000 1.113 279 F HN -0.010 nan 8.300 nan 0.000 0.579 280 R N 1.780 122.362 120.500 0.138 0.000 2.538 280 R HA 0.022 4.362 4.340 0.000 0.000 0.282 280 R C -0.222 176.119 176.300 0.068 0.000 1.009 280 R CA 0.022 56.177 56.100 0.092 0.000 1.063 280 R CB -0.202 30.134 30.300 0.060 0.000 0.945 280 R HN 0.165 nan 8.270 nan 0.000 0.414 281 N N 3.794 122.530 118.700 0.061 0.000 2.419 281 N HA 0.602 5.342 4.740 0.000 0.000 0.277 281 N C -2.453 173.077 175.510 0.033 0.000 1.006 281 N CA -1.348 51.729 53.050 0.046 0.000 0.923 281 N CB 1.238 39.752 38.487 0.045 0.000 1.140 281 N HN 0.412 nan 8.380 nan 0.000 0.488 282 P HA 0.015 nan 4.420 nan 0.000 0.536 282 P C -1.416 175.899 177.300 0.025 0.000 0.769 282 P CA -0.472 62.644 63.100 0.025 0.000 2.032 282 P CB 0.038 31.752 31.700 0.023 0.000 2.050 283 R N 1.603 122.119 120.500 0.025 0.000 2.522 283 R HA 0.194 4.534 4.340 0.000 0.000 0.284 283 R C -1.005 175.307 176.300 0.019 0.000 1.032 283 R CA -0.882 55.229 56.100 0.018 0.000 1.049 283 R CB -0.060 30.252 30.300 0.020 0.000 0.956 283 R HN 0.152 nan 8.270 nan 0.000 0.422 284 P HA -0.333 nan 4.420 nan 0.000 0.224 284 P C -0.709 176.630 177.300 0.065 0.000 1.130 284 P CA 1.539 64.660 63.100 0.035 0.000 0.976 284 P CB 0.029 31.742 31.700 0.022 0.000 0.781 285 E N -1.773 118.453 120.200 0.044 0.000 7.387 285 E HA -0.249 4.101 4.350 0.000 0.000 0.318 285 E C -1.126 175.559 176.600 0.142 0.000 0.824 285 E CA 0.237 56.657 56.400 0.034 0.000 1.347 285 E CB -1.682 28.063 29.700 0.075 0.000 0.927 285 E HN 0.579 nan 8.360 nan 0.000 0.269 286 H N 0.003 119.085 119.070 0.019 0.000 3.359 286 H HA -0.105 4.451 4.556 0.000 0.000 0.377 286 H C -0.923 174.429 175.328 0.039 0.000 1.264 286 H CA 0.967 57.033 56.048 0.030 0.000 1.271 286 H CB -1.314 28.464 29.762 0.027 0.000 1.531 286 H HN 0.694 nan 8.280 nan 0.000 0.437 287 C N 3.018 122.378 119.300 0.099 0.000 2.446 287 C HA 0.389 4.849 4.460 0.000 0.000 0.329 287 C C 1.597 176.624 174.990 0.062 0.000 1.166 287 C CA -0.149 58.911 59.018 0.070 0.000 1.341 287 C CB -0.103 27.637 27.740 -0.000 0.000 1.970 287 C HN 0.954 nan 8.230 nan 0.000 0.452 288 H N 2.774 121.865 119.070 0.035 0.000 2.563 288 H HA 0.242 4.798 4.556 -0.000 0.000 0.272 288 H C 0.538 175.871 175.328 0.007 0.000 1.005 288 H CA 1.031 57.099 56.048 0.034 0.000 1.171 288 H CB -0.074 29.724 29.762 0.060 0.000 1.351 288 H HN 0.671 nan 8.280 nan 0.000 0.602 289 T N -1.425 112.905 114.554 -0.373 0.000 2.916 289 T HA 0.485 4.835 4.350 0.000 0.000 0.292 289 T C -0.798 173.796 174.700 -0.175 0.000 1.055 289 T CA -1.053 60.855 62.100 -0.321 0.000 1.009 289 T CB 2.766 71.424 68.868 -0.350 0.000 1.118 289 T HN 0.600 nan 8.240 nan 0.000 0.497 290 Q N 0.002 119.715 119.800 -0.145 0.000 2.386 290 Q HA 0.626 4.966 4.340 0.000 0.000 0.274 290 Q C -1.487 174.460 176.000 -0.088 0.000 1.011 290 Q CA -1.256 54.483 55.803 -0.106 0.000 0.867 290 Q CB 2.077 30.767 28.738 -0.081 0.000 1.409 290 Q HN 0.840 nan 8.270 nan 0.000 0.395 291 V N -0.794 119.092 119.914 -0.046 0.000 2.732 291 V HA 0.983 5.103 4.120 0.000 0.000 0.310 291 V C -0.062 176.062 176.094 0.050 0.000 1.053 291 V CA -0.313 62.008 62.300 0.035 0.000 0.957 291 V CB 1.214 33.115 31.823 0.129 0.000 1.018 291 V HN 0.966 nan 8.190 nan 0.000 0.452 292 A N 2.797 125.655 122.820 0.064 0.000 2.310 292 A HA 0.744 5.064 4.320 0.000 0.000 0.299 292 A C 0.440 178.115 177.584 0.152 0.000 1.147 292 A CA -0.119 51.947 52.037 0.048 0.000 0.818 292 A CB 1.304 20.287 19.000 -0.028 0.000 1.096 292 A HN 1.180 nan 8.150 nan 0.000 0.495 293 V N 1.704 121.694 119.914 0.127 0.000 3.097 293 V HA 0.215 4.335 4.120 0.000 0.000 0.223 293 V C 0.522 176.674 176.094 0.095 0.000 1.199 293 V CA 0.877 63.270 62.300 0.155 0.000 1.260 293 V CB -0.551 31.349 31.823 0.128 0.000 1.155 293 V HN 0.712 nan 8.190 nan 0.000 0.509 294 K N 0.733 121.177 120.400 0.074 0.000 2.182 294 K HA 0.653 4.973 4.320 0.000 0.000 0.262 294 K C -1.178 175.455 176.600 0.055 0.000 0.957 294 K CA -0.240 56.084 56.287 0.062 0.000 0.842 294 K CB 1.813 34.349 32.500 0.060 0.000 1.099 294 K HN 0.187 nan 8.250 nan 0.000 0.438 295 L N 2.222 123.475 121.223 0.051 0.000 2.317 295 L HA 0.390 4.730 4.340 0.000 0.000 0.281 295 L C -0.756 176.177 176.870 0.105 0.000 1.024 295 L CA -0.256 54.608 54.840 0.040 0.000 0.810 295 L CB 1.481 43.520 42.059 -0.034 0.000 1.240 295 L HN 0.558 nan 8.230 nan 0.000 0.427 296 D N 3.699 124.167 120.400 0.113 0.000 2.435 296 D HA -0.040 4.600 4.640 0.000 0.000 0.230 296 D C 1.014 177.459 176.300 0.243 0.000 1.215 296 D CA 0.080 54.175 54.000 0.158 0.000 0.947 296 D CB 0.073 40.946 40.800 0.121 0.000 1.048 296 D HN 0.577 nan 8.370 nan 0.000 0.512 297 F N 3.289 123.315 119.950 0.127 0.000 2.115 297 F HA -0.254 4.273 4.527 -0.000 0.000 0.300 297 F C 1.884 177.866 175.800 0.304 0.000 1.092 297 F CA 1.560 59.692 58.000 0.221 0.000 1.245 297 F CB 0.435 39.560 39.000 0.208 0.000 0.995 297 F HN 0.321 nan 8.300 nan 0.000 0.481 298 E N 0.369 120.846 120.200 0.462 0.000 2.047 298 E HA -0.223 4.127 4.350 0.000 0.000 0.191 298 E C 2.206 178.912 176.600 0.176 0.000 0.987 298 E CA 1.198 57.787 56.400 0.315 0.000 0.799 298 E CB -0.539 29.311 29.700 0.250 0.000 0.752 298 E HN 0.459 nan 8.360 nan 0.000 0.449 299 K N 0.047 120.535 120.400 0.148 0.000 2.097 299 K HA -0.156 4.164 4.320 0.000 0.000 0.206 299 K C 2.160 178.790 176.600 0.050 0.000 1.049 299 K CA 0.926 57.265 56.287 0.087 0.000 0.933 299 K CB -0.258 32.291 32.500 0.081 0.000 0.717 299 K HN 0.008 nan 8.250 nan 0.000 0.442 300 F N 0.370 120.266 119.950 -0.090 0.000 2.026 300 F HA -0.197 4.330 4.527 0.000 0.000 0.296 300 F C 1.561 177.199 175.800 -0.270 0.000 1.133 300 F CA 1.797 59.650 58.000 -0.244 0.000 1.188 300 F CB -0.787 37.964 39.000 -0.415 0.000 0.968 300 F HN 0.105 nan 8.300 nan 0.000 0.476 301 W N 0.608 121.625 121.300 -0.473 0.000 2.421 301 W HA -0.006 4.654 4.660 0.000 0.000 0.270 301 W C 2.593 178.905 176.519 -0.345 0.000 1.233 301 W CA 0.824 57.838 57.345 -0.551 0.000 1.226 301 W CB -0.909 28.296 29.460 -0.424 0.000 1.121 301 W HN 0.215 nan 8.180 nan 0.000 0.579 302 G N 0.453 109.246 108.800 -0.011 0.000 2.421 302 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 302 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 302 G C 1.420 176.279 174.900 -0.069 0.000 1.171 302 G CA 0.891 45.984 45.100 -0.012 0.000 0.775 302 G HN 0.178 nan 8.290 nan 0.000 0.543 303 L N 0.249 121.390 121.223 -0.138 0.000 2.042 303 L HA -0.119 4.221 4.340 0.000 0.000 0.210 303 L C 3.017 179.786 176.870 -0.168 0.000 1.076 303 L CA 0.579 55.331 54.840 -0.147 0.000 0.749 303 L CB -0.494 41.467 42.059 -0.164 0.000 0.893 303 L HN 0.108 nan 8.230 nan 0.000 0.432 304 V N 0.029 119.785 119.914 -0.264 0.000 2.237 304 V HA -0.294 3.826 4.120 0.000 0.000 0.245 304 V C 2.381 178.445 176.094 -0.049 0.000 1.046 304 V CA 1.762 63.954 62.300 -0.180 0.000 1.007 304 V CB -0.452 31.244 31.823 -0.211 0.000 0.638 304 V HN 0.318 nan 8.190 nan 0.000 0.445 305 L N 0.261 121.478 121.223 -0.010 0.000 2.079 305 L HA -0.246 4.094 4.340 0.000 0.000 0.210 305 L C 2.375 179.235 176.870 -0.018 0.000 1.081 305 L CA 2.187 57.026 54.840 -0.002 0.000 0.752 305 L CB -0.706 41.353 42.059 0.000 0.000 0.896 305 L HN 0.456 nan 8.230 nan 0.000 0.433 306 D N -0.176 120.206 120.400 -0.031 0.000 2.144 306 D HA -0.192 4.448 4.640 0.000 0.000 0.199 306 D C 2.123 178.401 176.300 -0.037 0.000 0.984 306 D CA 1.280 55.261 54.000 -0.032 0.000 0.834 306 D CB 0.158 40.935 40.800 -0.037 0.000 0.955 306 D HN 0.284 nan 8.370 nan 0.000 0.465 307 A N 0.053 122.847 122.820 -0.043 0.000 1.897 307 A HA -0.026 4.294 4.320 0.000 0.000 0.215 307 A C 2.374 179.940 177.584 -0.029 0.000 1.181 307 A CA 0.746 52.756 52.037 -0.045 0.000 0.620 307 A CB -0.797 18.177 19.000 -0.044 0.000 0.821 307 A HN 0.355 nan 8.150 nan 0.000 0.443 308 L N -0.557 120.660 121.223 -0.010 0.000 2.042 308 L HA -0.245 4.095 4.340 0.000 0.000 0.210 308 L C 2.636 179.506 176.870 -0.001 0.000 1.076 308 L CA 1.836 56.681 54.840 0.009 0.000 0.749 308 L CB -0.553 41.518 42.059 0.020 0.000 0.893 308 L HN 0.523 nan 8.230 nan 0.000 0.432 309 E N -0.321 119.872 120.200 -0.011 0.000 2.072 309 E HA -0.203 4.147 4.350 0.000 0.000 0.191 309 E C 2.299 178.886 176.600 -0.023 0.000 0.985 309 E CA 0.946 57.338 56.400 -0.014 0.000 0.801 309 E CB 0.002 29.693 29.700 -0.015 0.000 0.750 309 E HN 0.442 nan 8.360 nan 0.000 0.452 310 R N 0.408 120.886 120.500 -0.037 0.000 2.115 310 R HA -0.058 4.282 4.340 0.000 0.000 0.230 310 R C 2.362 178.623 176.300 -0.065 0.000 1.111 310 R CA 0.895 56.963 56.100 -0.053 0.000 0.976 310 R CB -0.263 29.995 30.300 -0.070 0.000 0.870 310 R HN 0.206 nan 8.270 nan 0.000 0.445 311 I N 0.396 120.927 120.570 -0.065 0.000 2.286 311 I HA -0.167 4.003 4.170 0.000 0.000 0.248 311 I C 1.699 177.806 176.117 -0.016 0.000 1.115 311 I CA 1.135 62.400 61.300 -0.059 0.000 1.392 311 I CB -0.726 37.269 38.000 -0.008 0.000 1.065 311 I HN 0.412 nan 8.210 nan 0.000 0.418 312 G N 0.915 109.711 108.800 -0.008 0.000 2.556 312 G HA2 -0.331 3.629 3.960 0.000 0.000 0.283 312 G HA3 -0.331 3.629 3.960 0.000 0.000 0.283 312 G C -0.110 174.798 174.900 0.014 0.000 1.177 312 G CA 0.344 45.445 45.100 0.001 0.000 0.978 312 G HN 0.353 nan 8.290 nan 0.000 0.554 313 D N 1.779 122.187 120.400 0.012 0.000 2.363 313 D HA 0.517 5.157 4.640 0.000 0.000 0.258 313 D C -1.199 175.109 176.300 0.014 0.000 1.259 313 D CA -0.529 53.481 54.000 0.016 0.000 0.921 313 D CB 0.854 41.661 40.800 0.012 0.000 1.201 313 D HN 0.498 nan 8.370 nan 0.000 0.524 314 P HA 0.000 nan 4.420 nan 0.000 0.216 314 P CA 0.000 63.112 63.100 0.020 0.000 0.800 314 P CB 0.000 31.721 31.700 0.036 0.000 0.726