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 3esx_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKKIGLFYGT QTGKTKSVAE IIRDEFGNDV VTLHDVSQAE VTDLNDYQYL DATA SEQUENCE IIGCPTWNIG KLQSDWEGLY SELDDVDFNG KLVAYFGTGD QIGYADNFQD DATA SEQUENCE AIGILEEKIS QRGGKTVGYW STDGYKFNDS KALRNGKFVG LALDEDNQSK DATA SEQUENCE LTDDRIKSWV AQLKSEFGL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.132 58.200 -0.113 0.000 1.107 1 S CB 0.000 62.989 63.200 -0.352 0.000 0.593 2 K N 1.273 121.747 120.400 0.123 0.000 2.219 2 K HA 0.258 4.576 4.320 -0.004 0.000 0.258 2 K C 1.079 177.811 176.600 0.220 0.000 1.008 2 K CA -0.082 56.311 56.287 0.177 0.000 0.928 2 K CB 0.590 33.212 32.500 0.202 0.000 0.983 2 K HN 0.666 nan 8.250 nan 0.000 0.484 3 K N 1.350 121.816 120.400 0.110 0.000 2.366 3 K HA 0.046 4.364 4.320 -0.004 0.000 0.198 3 K C 0.267 176.899 176.600 0.052 0.000 1.044 3 K CA 0.941 57.276 56.287 0.080 0.000 0.973 3 K CB 0.030 32.601 32.500 0.119 0.000 0.767 3 K HN 0.353 nan 8.250 nan 0.000 0.475 4 I N 1.599 122.150 120.570 -0.032 0.000 2.418 4 I HA 0.256 4.424 4.170 -0.004 0.000 0.287 4 I C -0.451 175.417 176.117 -0.415 0.000 1.008 4 I CA -1.025 60.147 61.300 -0.212 0.000 1.104 4 I CB 2.106 39.861 38.000 -0.408 0.000 1.264 4 I HN 0.026 nan 8.210 nan 0.000 0.438 5 G N 7.054 115.591 108.800 -0.438 0.000 2.370 5 G HA2 0.508 4.466 3.960 -0.004 0.000 0.317 5 G HA3 0.508 4.466 3.960 -0.004 0.000 0.317 5 G C -1.023 173.804 174.900 -0.121 0.000 1.162 5 G CA -0.310 44.358 45.100 -0.720 0.000 0.922 5 G HN 0.350 nan 8.290 nan 0.000 0.454 6 L N 3.899 125.009 121.223 -0.189 0.000 2.277 6 L HA 0.621 4.959 4.340 -0.004 0.000 0.284 6 L C -1.483 175.432 176.870 0.075 0.000 1.028 6 L CA -1.377 53.513 54.840 0.083 0.000 0.835 6 L CB 0.124 42.237 42.059 0.089 0.000 1.215 6 L HN 0.339 nan 8.230 nan 0.000 0.425 7 F N 6.875 126.988 119.950 0.272 0.000 2.361 7 F HA 0.434 4.959 4.527 -0.004 0.000 0.364 7 F C -0.047 175.981 175.800 0.380 0.000 1.117 7 F CA -0.536 57.616 58.000 0.254 0.000 1.071 7 F CB 0.859 40.004 39.000 0.242 0.000 1.188 7 F HN 0.485 nan 8.300 nan 0.000 0.464 8 Y N 0.885 121.399 120.300 0.356 0.000 2.524 8 Y HA 0.963 5.510 4.550 -0.004 0.000 0.344 8 Y C -0.235 175.797 175.900 0.220 0.000 1.012 8 Y CA -1.836 56.461 58.100 0.330 0.000 1.068 8 Y CB 1.336 39.957 38.460 0.268 0.000 1.249 8 Y HN 0.588 nan 8.280 nan 0.000 0.468 9 G N 0.163 109.236 108.800 0.456 0.000 2.511 9 G HA2 0.565 4.522 3.960 -0.004 0.000 0.318 9 G HA3 0.565 4.522 3.960 -0.004 0.000 0.318 9 G C -1.470 173.656 174.900 0.376 0.000 1.210 9 G CA -1.014 44.241 45.100 0.259 0.000 0.969 9 G HN 0.843 nan 8.290 nan 0.000 0.484 10 T N -0.639 114.061 114.554 0.243 0.000 3.159 10 T HA 0.297 4.645 4.350 -0.004 0.000 0.343 10 T C -0.037 174.704 174.700 0.068 0.000 1.364 10 T CA -0.496 61.735 62.100 0.219 0.000 1.102 10 T CB 1.841 70.866 68.868 0.263 0.000 1.263 10 T HN 0.321 nan 8.240 nan 0.000 0.477 11 Q N 1.579 121.387 119.800 0.014 0.000 2.304 11 Q HA 0.113 4.451 4.340 -0.004 0.000 0.204 11 Q C 1.836 177.818 176.000 -0.030 0.000 0.936 11 Q CA 1.619 57.295 55.803 -0.211 0.000 0.878 11 Q CB 0.316 28.519 28.738 -0.892 0.000 0.983 11 Q HN 0.868 nan 8.270 nan 0.000 0.516 12 T N -4.057 110.591 114.554 0.157 0.000 3.182 12 T HA 0.451 4.799 4.350 -0.004 0.000 0.277 12 T C 1.052 175.830 174.700 0.130 0.000 1.013 12 T CA 0.607 62.803 62.100 0.160 0.000 0.900 12 T CB 0.818 69.838 68.868 0.254 0.000 1.098 12 T HN 0.352 nan 8.240 nan 0.000 0.543 13 G N 2.199 111.072 108.800 0.122 0.000 2.241 13 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.244 13 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.244 13 G C 1.161 176.102 174.900 0.068 0.000 0.998 13 G CA 0.312 45.464 45.100 0.086 0.000 0.621 13 G HN 0.459 nan 8.290 nan 0.000 0.519 14 K N 0.431 120.887 120.400 0.094 0.000 2.026 14 K HA -0.047 4.271 4.320 -0.004 0.000 0.208 14 K C 2.450 179.083 176.600 0.056 0.000 1.048 14 K CA 1.919 58.246 56.287 0.068 0.000 0.929 14 K CB -1.053 31.494 32.500 0.078 0.000 0.713 14 K HN 0.446 nan 8.250 nan 0.000 0.439 15 T N 1.844 116.455 114.554 0.096 0.000 2.788 15 T HA -0.132 4.215 4.350 -0.004 0.000 0.268 15 T C 1.932 176.622 174.700 -0.015 0.000 1.044 15 T CA 1.463 63.637 62.100 0.123 0.000 1.139 15 T CB -0.031 68.944 68.868 0.178 0.000 0.867 15 T HN 0.317 nan 8.240 nan 0.000 0.454 16 K N 0.993 121.291 120.400 -0.170 0.000 2.032 16 K HA -0.107 4.211 4.320 -0.004 0.000 0.209 16 K C 2.542 178.972 176.600 -0.284 0.000 1.048 16 K CA 1.520 57.501 56.287 -0.511 0.000 0.927 16 K CB -0.209 32.134 32.500 -0.262 0.000 0.712 16 K HN 0.151 nan 8.250 nan 0.000 0.441 17 S N 0.548 116.174 115.700 -0.123 0.000 2.370 17 S HA -0.150 4.318 4.470 -0.004 0.000 0.226 17 S C 1.974 176.518 174.600 -0.093 0.000 1.033 17 S CA 1.529 59.680 58.200 -0.083 0.000 1.011 17 S CB -0.356 62.823 63.200 -0.037 0.000 0.852 17 S HN 0.448 nan 8.310 nan 0.000 0.457 18 V N 0.285 120.151 119.914 -0.080 0.000 2.453 18 V HA 0.072 4.190 4.120 -0.004 0.000 0.247 18 V C 2.287 178.248 176.094 -0.221 0.000 1.048 18 V CA 1.334 63.563 62.300 -0.117 0.000 1.049 18 V CB -1.402 30.377 31.823 -0.073 0.000 0.672 18 V HN 0.387 nan 8.190 nan 0.000 0.457 19 A N 0.514 123.218 122.820 -0.194 0.000 1.940 19 A HA -0.230 4.088 4.320 -0.004 0.000 0.219 19 A C 2.137 179.628 177.584 -0.154 0.000 1.176 19 A CA 2.124 54.038 52.037 -0.204 0.000 0.631 19 A CB -0.652 18.257 19.000 -0.151 0.000 0.814 19 A HN 0.694 nan 8.150 nan 0.000 0.446 20 E N -0.441 119.670 120.200 -0.149 0.000 2.072 20 E HA -0.109 4.238 4.350 -0.004 0.000 0.191 20 E C 1.843 178.403 176.600 -0.068 0.000 0.985 20 E CA 1.167 57.512 56.400 -0.091 0.000 0.801 20 E CB -0.255 29.394 29.700 -0.084 0.000 0.750 20 E HN 0.726 nan 8.360 nan 0.000 0.452 21 I N 0.808 121.327 120.570 -0.085 0.000 2.252 21 I HA -0.258 3.910 4.170 -0.004 0.000 0.245 21 I C 2.248 178.325 176.117 -0.066 0.000 1.102 21 I CA 0.925 62.182 61.300 -0.072 0.000 1.385 21 I CB -0.216 37.736 38.000 -0.080 0.000 1.064 21 I HN 0.093 nan 8.210 nan 0.000 0.414 22 I N 0.354 120.866 120.570 -0.096 0.000 2.163 22 I HA -0.313 3.855 4.170 -0.004 0.000 0.243 22 I C 2.847 179.035 176.117 0.118 0.000 1.085 22 I CA 1.258 62.543 61.300 -0.026 0.000 1.347 22 I CB -0.469 37.460 38.000 -0.118 0.000 1.044 22 I HN 0.232 nan 8.210 nan 0.000 0.408 23 R N 1.117 121.657 120.500 0.066 0.000 2.083 23 R HA -0.208 4.130 4.340 -0.004 0.000 0.237 23 R C 1.685 178.039 176.300 0.090 0.000 1.137 23 R CA 2.127 58.281 56.100 0.091 0.000 0.951 23 R CB -0.660 29.647 30.300 0.011 0.000 0.851 23 R HN 0.327 nan 8.270 nan 0.000 0.434 24 D N 0.405 120.824 120.400 0.032 0.000 2.178 24 D HA -0.162 4.475 4.640 -0.004 0.000 0.201 24 D C 1.793 178.099 176.300 0.010 0.000 0.980 24 D CA 1.156 55.165 54.000 0.015 0.000 0.842 24 D CB -0.100 40.694 40.800 -0.010 0.000 0.948 24 D HN 0.304 nan 8.370 nan 0.000 0.472 25 E N -0.446 119.746 120.200 -0.014 0.000 2.107 25 E HA -0.081 4.266 4.350 -0.004 0.000 0.191 25 E C 1.740 178.264 176.600 -0.127 0.000 0.982 25 E CA 0.699 57.041 56.400 -0.097 0.000 0.809 25 E CB -0.270 29.325 29.700 -0.175 0.000 0.756 25 E HN 0.202 nan 8.360 nan 0.000 0.459 26 F N -0.052 119.880 119.950 -0.030 0.000 2.206 26 F HA 0.241 4.765 4.527 -0.004 0.000 0.298 26 F C 1.332 177.122 175.800 -0.015 0.000 1.090 26 F CA 1.371 59.357 58.000 -0.023 0.000 1.323 26 F CB -0.043 38.943 39.000 -0.023 0.000 1.028 26 F HN 0.143 nan 8.300 nan 0.000 0.492 27 G N 0.344 109.249 108.800 0.174 0.000 2.770 27 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.686 27 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.686 27 G C 0.405 175.350 174.900 0.075 0.000 1.180 27 G CA -0.211 44.946 45.100 0.094 0.000 0.767 27 G HN 0.307 nan 8.290 nan 0.000 0.646 28 N N 0.437 119.159 118.700 0.037 0.000 2.453 28 N HA -0.104 4.634 4.740 -0.004 0.000 0.183 28 N C 0.928 176.445 175.510 0.012 0.000 1.041 28 N CA 1.763 54.820 53.050 0.012 0.000 0.900 28 N CB 0.024 38.511 38.487 0.000 0.000 0.961 28 N HN 0.489 nan 8.380 nan 0.000 0.443 29 D N 0.297 120.713 120.400 0.027 0.000 2.269 29 D HA 0.004 4.642 4.640 -0.004 0.000 0.208 29 D C 1.859 178.178 176.300 0.032 0.000 0.963 29 D CA 0.418 54.436 54.000 0.029 0.000 0.864 29 D CB 0.350 41.170 40.800 0.033 0.000 0.936 29 D HN 0.173 nan 8.370 nan 0.000 0.505 30 V N -0.362 119.572 119.914 0.033 0.000 2.672 30 V HA 0.058 4.176 4.120 -0.004 0.000 0.242 30 V C 0.837 176.888 176.094 -0.072 0.000 1.059 30 V CA 0.427 62.732 62.300 0.009 0.000 1.081 30 V CB 0.751 32.610 31.823 0.060 0.000 0.752 30 V HN -0.131 nan 8.190 nan 0.000 0.472 31 V N 0.551 120.411 119.914 -0.090 0.000 2.555 31 V HA 0.550 4.667 4.120 -0.004 0.000 0.302 31 V C -0.140 175.860 176.094 -0.156 0.000 1.038 31 V CA -0.264 61.929 62.300 -0.177 0.000 0.887 31 V CB 1.696 33.409 31.823 -0.182 0.000 0.991 31 V HN 0.431 nan 8.190 nan 0.000 0.434 32 T N 4.915 119.309 114.554 -0.266 0.000 2.807 32 T HA 0.634 4.982 4.350 -0.004 0.000 0.279 32 T C -0.935 173.476 174.700 -0.482 0.000 0.993 32 T CA -0.569 61.338 62.100 -0.321 0.000 0.970 32 T CB 1.010 69.732 68.868 -0.244 0.000 0.950 32 T HN 0.250 nan 8.240 nan 0.000 0.441 33 L N 5.793 126.782 121.223 -0.390 0.000 2.305 33 L HA 0.455 4.793 4.340 -0.004 0.000 0.281 33 L C 0.282 176.807 176.870 -0.575 0.000 1.085 33 L CA 0.009 54.686 54.840 -0.271 0.000 0.813 33 L CB 0.427 42.485 42.059 -0.002 0.000 1.157 33 L HN 0.719 nan 8.230 nan 0.000 0.436 34 H N 1.975 120.824 119.070 -0.368 0.000 2.609 34 H HA 0.225 4.778 4.556 -0.004 0.000 0.344 34 H C -0.984 173.942 175.328 -0.669 0.000 1.040 34 H CA -0.826 54.917 56.048 -0.508 0.000 1.216 34 H CB 2.203 31.434 29.762 -0.885 0.000 1.529 34 H HN 0.455 nan 8.280 nan 0.000 0.519 35 D N 2.975 123.043 120.400 -0.555 0.000 2.317 35 D HA 0.005 4.643 4.640 -0.004 0.000 0.252 35 D C 1.407 177.479 176.300 -0.381 0.000 1.174 35 D CA -0.227 53.316 54.000 -0.762 0.000 0.866 35 D CB 1.587 42.127 40.800 -0.434 0.000 1.127 35 D HN 0.412 nan 8.370 nan 0.000 0.467 36 V N 2.097 121.758 119.914 -0.422 0.000 3.305 36 V HA -0.121 3.996 4.120 -0.004 0.000 0.269 36 V C 1.840 177.741 176.094 -0.321 0.000 1.157 36 V CA 1.487 63.549 62.300 -0.397 0.000 1.157 36 V CB -0.890 30.411 31.823 -0.870 0.000 0.772 36 V HN 0.525 nan 8.190 nan 0.000 0.498 37 S N 0.088 115.636 115.700 -0.252 0.000 2.447 37 S HA -0.142 4.326 4.470 -0.004 0.000 0.233 37 S C 1.791 176.319 174.600 -0.121 0.000 1.006 37 S CA 1.322 59.422 58.200 -0.166 0.000 0.957 37 S CB -0.373 62.751 63.200 -0.127 0.000 0.773 37 S HN 0.751 nan 8.310 nan 0.000 0.507 38 Q N 0.217 119.948 119.800 -0.116 0.000 2.317 38 Q HA 0.492 4.829 4.340 -0.004 0.000 0.220 38 Q C 0.625 176.595 176.000 -0.050 0.000 0.873 38 Q CA 0.200 55.962 55.803 -0.068 0.000 0.936 38 Q CB 0.714 29.424 28.738 -0.047 0.000 1.105 38 Q HN 0.674 nan 8.270 nan 0.000 0.520 39 A N 0.881 123.661 122.820 -0.066 0.000 2.264 39 A HA 0.422 4.740 4.320 -0.004 0.000 0.304 39 A C -0.146 177.390 177.584 -0.080 0.000 1.100 39 A CA -0.416 51.604 52.037 -0.029 0.000 0.839 39 A CB 0.732 19.772 19.000 0.067 0.000 1.121 39 A HN -0.029 nan 8.150 nan 0.000 0.496 40 E N -0.037 120.118 120.200 -0.074 0.000 2.320 40 E HA 0.249 4.597 4.350 -0.004 0.000 0.264 40 E C 0.826 177.348 176.600 -0.130 0.000 0.923 40 E CA -0.826 55.517 56.400 -0.096 0.000 0.796 40 E CB 1.669 31.326 29.700 -0.073 0.000 1.262 40 E HN 0.301 nan 8.360 nan 0.000 0.428 41 V N 1.803 121.647 119.914 -0.117 0.000 2.568 41 V HA -0.221 3.896 4.120 -0.004 0.000 0.253 41 V C 1.928 177.921 176.094 -0.167 0.000 1.072 41 V CA 2.859 65.087 62.300 -0.120 0.000 1.084 41 V CB -0.518 31.263 31.823 -0.069 0.000 0.676 41 V HN 0.843 nan 8.190 nan 0.000 0.469 42 T N -4.098 110.366 114.554 -0.150 0.000 3.113 42 T HA -0.054 4.294 4.350 -0.004 0.000 0.256 42 T C 1.345 175.953 174.700 -0.153 0.000 1.131 42 T CA 0.803 62.807 62.100 -0.158 0.000 1.074 42 T CB -0.320 68.475 68.868 -0.121 0.000 0.944 42 T HN 0.457 nan 8.240 nan 0.000 0.516 43 D N 1.564 121.871 120.400 -0.155 0.000 2.269 43 D HA 0.084 4.721 4.640 -0.004 0.000 0.208 43 D C 1.861 178.044 176.300 -0.196 0.000 0.963 43 D CA 0.491 54.424 54.000 -0.111 0.000 0.864 43 D CB -0.142 40.648 40.800 -0.017 0.000 0.936 43 D HN 0.415 nan 8.370 nan 0.000 0.505 44 L N 1.118 122.115 121.223 -0.377 0.000 2.465 44 L HA -0.088 4.250 4.340 -0.004 0.000 0.224 44 L C 1.377 178.206 176.870 -0.069 0.000 1.145 44 L CA 0.626 55.203 54.840 -0.437 0.000 0.834 44 L CB -0.309 41.615 42.059 -0.224 0.000 0.944 44 L HN 0.059 nan 8.230 nan 0.000 0.451 45 N N -2.565 116.083 118.700 -0.086 0.000 2.203 45 N HA -0.066 4.672 4.740 -0.004 0.000 0.207 45 N C 0.717 176.213 175.510 -0.023 0.000 1.130 45 N CA 0.048 53.079 53.050 -0.033 0.000 0.861 45 N CB -0.028 38.372 38.487 -0.144 0.000 1.005 45 N HN 0.061 nan 8.380 nan 0.000 0.507 46 D N -0.114 120.285 120.400 -0.001 0.000 2.224 46 D HA -0.029 4.608 4.640 -0.004 0.000 0.205 46 D C -0.307 175.807 176.300 -0.311 0.000 0.965 46 D CA 0.982 54.877 54.000 -0.174 0.000 0.852 46 D CB -0.011 40.626 40.800 -0.271 0.000 0.947 46 D HN 0.383 nan 8.370 nan 0.000 0.494 47 Y N 0.208 120.515 120.300 0.011 0.000 2.457 47 Y HA 0.209 4.756 4.550 -0.004 0.000 0.333 47 Y C 1.595 177.405 175.900 -0.149 0.000 1.119 47 Y CA -0.850 57.227 58.100 -0.037 0.000 1.143 47 Y CB 1.283 39.756 38.460 0.022 0.000 1.230 47 Y HN -0.322 nan 8.280 nan 0.000 0.469 48 Q N 0.964 120.689 119.800 -0.125 0.000 2.077 48 Q HA -0.175 4.162 4.340 -0.004 0.000 0.206 48 Q C -0.840 174.721 176.000 -0.732 0.000 0.989 48 Q CA 1.770 57.281 55.803 -0.486 0.000 0.853 48 Q CB 0.060 28.399 28.738 -0.665 0.000 0.907 48 Q HN 0.653 nan 8.270 nan 0.000 0.418 49 Y N -0.836 119.328 120.300 -0.225 0.000 2.485 49 Y HA 0.489 5.037 4.550 -0.003 0.000 0.345 49 Y C -0.765 174.944 175.900 -0.318 0.000 0.998 49 Y CA -1.318 56.476 58.100 -0.510 0.000 1.059 49 Y CB 1.543 39.175 38.460 -1.379 0.000 1.234 49 Y HN 0.044 nan 8.280 nan 0.000 0.461 50 L N 4.011 125.210 121.223 -0.040 0.000 2.365 50 L HA 0.718 5.056 4.340 -0.004 0.000 0.273 50 L C -1.435 175.497 176.870 0.103 0.000 1.000 50 L CA -0.735 54.150 54.840 0.074 0.000 0.819 50 L CB 1.178 43.297 42.059 0.100 0.000 1.284 50 L HN 0.576 nan 8.230 nan 0.000 0.418 51 I N 5.948 126.611 120.570 0.155 0.000 2.418 51 I HA 0.405 4.573 4.170 -0.004 0.000 0.287 51 I C -0.775 175.480 176.117 0.230 0.000 1.008 51 I CA -0.604 60.824 61.300 0.213 0.000 1.104 51 I CB 1.774 39.975 38.000 0.335 0.000 1.264 51 I HN 0.394 nan 8.210 nan 0.000 0.438 52 I N 5.098 125.666 120.570 -0.004 0.000 2.336 52 I HA 0.422 4.590 4.170 -0.004 0.000 0.292 52 I C 0.618 176.622 176.117 -0.188 0.000 0.991 52 I CA -0.187 61.100 61.300 -0.022 0.000 1.227 52 I CB 1.289 39.111 38.000 -0.298 0.000 1.366 52 I HN 0.606 nan 8.210 nan 0.000 0.466 53 G N 4.932 113.610 108.800 -0.203 0.000 2.478 53 G HA2 0.530 4.487 3.960 -0.004 0.000 0.317 53 G HA3 0.530 4.487 3.960 -0.004 0.000 0.317 53 G C -1.323 173.435 174.900 -0.237 0.000 1.259 53 G CA -0.313 44.243 45.100 -0.906 0.000 0.933 53 G HN 0.682 nan 8.290 nan 0.000 0.478 54 C N 5.078 124.169 119.300 -0.347 0.000 2.752 54 C HA 0.730 5.188 4.460 -0.004 0.000 0.360 54 C C -2.551 172.383 174.990 -0.094 0.000 1.081 54 C CA -1.352 57.614 59.018 -0.086 0.000 1.272 54 C CB 2.126 29.720 27.740 -0.243 0.000 1.754 54 C HN 0.624 nan 8.230 nan 0.000 0.483 55 P HA 0.331 nan 4.420 nan 0.000 0.279 55 P C -0.764 176.572 177.300 0.059 0.000 1.252 55 P CA 0.165 63.294 63.100 0.049 0.000 0.811 55 P CB 0.907 32.752 31.700 0.243 0.000 1.035 56 T N 1.977 116.454 114.554 -0.128 0.000 2.767 56 T HA 0.342 4.690 4.350 -0.004 0.000 0.288 56 T C -0.691 173.835 174.700 -0.290 0.000 0.963 56 T CA 0.101 62.113 62.100 -0.147 0.000 1.019 56 T CB 0.202 68.940 68.868 -0.217 0.000 0.923 56 T HN 0.365 nan 8.240 nan 0.000 0.468 57 W N 1.291 122.502 121.300 -0.149 0.000 2.882 57 W HA 0.410 5.068 4.660 -0.004 0.000 0.345 57 W C 0.048 176.479 176.519 -0.147 0.000 1.125 57 W CA -0.782 56.471 57.345 -0.154 0.000 1.167 57 W CB 0.861 30.271 29.460 -0.083 0.000 1.431 57 W HN 0.564 nan 8.180 nan 0.000 0.543 58 N N 2.674 121.460 118.700 0.143 0.000 2.705 58 N HA -0.241 4.497 4.740 -0.004 0.000 0.255 58 N C -0.494 175.039 175.510 0.038 0.000 1.008 58 N CA 1.590 54.704 53.050 0.107 0.000 0.742 58 N CB -1.661 36.916 38.487 0.150 0.000 0.906 58 N HN 0.671 nan 8.380 nan 0.000 0.541 59 I N -2.146 118.398 120.570 -0.044 0.000 7.533 59 I HA -0.281 3.886 4.170 -0.004 0.000 0.126 59 I C 1.180 177.309 176.117 0.019 0.000 1.830 59 I CA 1.011 62.337 61.300 0.043 0.000 2.068 59 I CB -1.706 36.380 38.000 0.144 0.000 3.648 59 I HN 0.617 nan 8.210 nan 0.000 0.179 60 G N 2.876 111.658 108.800 -0.029 0.000 2.147 60 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.244 60 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.244 60 G C 0.101 174.982 174.900 -0.032 0.000 1.005 60 G CA 0.590 45.678 45.100 -0.022 0.000 0.713 60 G HN 0.615 nan 8.290 nan 0.000 0.515 61 K N -0.745 119.645 120.400 -0.018 0.000 2.238 61 K HA 0.741 5.059 4.320 -0.004 0.000 0.239 61 K C 0.715 177.325 176.600 0.016 0.000 0.987 61 K CA -1.037 55.243 56.287 -0.012 0.000 0.857 61 K CB 1.428 33.938 32.500 0.016 0.000 1.154 61 K HN 0.122 nan 8.250 nan 0.000 0.439 62 L N 1.930 123.148 121.223 -0.007 0.000 2.417 62 L HA 0.102 4.440 4.340 -0.004 0.000 0.268 62 L C 0.834 177.780 176.870 0.126 0.000 1.158 62 L CA -0.429 54.436 54.840 0.042 0.000 0.819 62 L CB 0.421 42.490 42.059 0.018 0.000 1.112 62 L HN 0.551 nan 8.230 nan 0.000 0.458 63 Q N 1.635 121.553 119.800 0.197 0.000 2.304 63 Q HA -0.081 4.256 4.340 -0.004 0.000 0.301 63 Q C 1.192 177.236 176.000 0.074 0.000 1.063 63 Q CA 0.672 56.560 55.803 0.142 0.000 0.947 63 Q CB 1.096 29.969 28.738 0.225 0.000 1.201 63 Q HN 0.885 nan 8.270 nan 0.000 0.389 64 S N 3.632 119.293 115.700 -0.064 0.000 2.380 64 S HA -0.220 4.248 4.470 -0.004 0.000 0.229 64 S C 1.023 175.613 174.600 -0.016 0.000 1.043 64 S CA 1.767 59.935 58.200 -0.053 0.000 1.038 64 S CB -0.088 63.037 63.200 -0.125 0.000 0.872 64 S HN 0.732 nan 8.310 nan 0.000 0.456 65 D N 0.366 120.743 120.400 -0.038 0.000 2.117 65 D HA -0.060 4.578 4.640 -0.004 0.000 0.198 65 D C 1.560 177.827 176.300 -0.055 0.000 0.982 65 D CA 1.047 54.996 54.000 -0.084 0.000 0.828 65 D CB -0.370 40.330 40.800 -0.166 0.000 0.967 65 D HN 0.620 nan 8.370 nan 0.000 0.464 66 W N 1.841 123.147 121.300 0.010 0.000 2.402 66 W HA -0.082 4.576 4.660 -0.003 0.000 0.286 66 W C 2.469 179.026 176.519 0.064 0.000 1.221 66 W CA 0.414 57.786 57.345 0.044 0.000 1.257 66 W CB 0.058 29.547 29.460 0.048 0.000 1.120 66 W HN 0.044 nan 8.180 nan 0.000 0.551 67 E N -0.130 120.229 120.200 0.264 0.000 2.077 67 E HA -0.180 4.168 4.350 -0.004 0.000 0.193 67 E C 2.416 179.119 176.600 0.171 0.000 0.989 67 E CA 1.454 57.950 56.400 0.160 0.000 0.800 67 E CB -0.568 29.169 29.700 0.062 0.000 0.746 67 E HN 0.282 nan 8.360 nan 0.000 0.452 68 G N 0.722 109.589 108.800 0.113 0.000 2.422 68 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.218 68 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.218 68 G C 1.406 176.370 174.900 0.107 0.000 1.146 68 G CA 0.415 45.562 45.100 0.078 0.000 0.769 68 G HN 0.172 nan 8.290 nan 0.000 0.547 69 L N -0.552 120.753 121.223 0.137 0.000 2.376 69 L HA 0.134 4.472 4.340 -0.004 0.000 0.219 69 L C 2.238 179.266 176.870 0.264 0.000 1.133 69 L CA 0.435 55.370 54.840 0.160 0.000 0.816 69 L CB -0.883 41.237 42.059 0.102 0.000 0.933 69 L HN 0.365 nan 8.230 nan 0.000 0.449 70 Y N 0.625 121.037 120.300 0.187 0.000 2.070 70 Y HA -0.328 4.220 4.550 -0.004 0.000 0.280 70 Y C 2.649 178.614 175.900 0.108 0.000 1.148 70 Y CA 2.089 60.284 58.100 0.159 0.000 1.125 70 Y CB -0.285 38.245 38.460 0.118 0.000 0.975 70 Y HN 0.293 nan 8.280 nan 0.000 0.492 71 S N -0.651 115.124 115.700 0.126 0.000 2.562 71 S HA -0.034 4.434 4.470 -0.004 0.000 0.221 71 S C 1.416 176.012 174.600 -0.007 0.000 0.975 71 S CA 0.704 58.910 58.200 0.010 0.000 0.918 71 S CB -0.251 63.014 63.200 0.108 0.000 0.772 71 S HN 0.581 nan 8.310 nan 0.000 0.531 72 E N 1.116 121.329 120.200 0.021 0.000 2.427 72 E HA 0.127 4.474 4.350 -0.004 0.000 0.196 72 E C 1.393 177.986 176.600 -0.012 0.000 1.028 72 E CA 0.248 56.650 56.400 0.004 0.000 0.864 72 E CB -0.270 29.438 29.700 0.013 0.000 0.813 72 E HN 0.536 nan 8.360 nan 0.000 0.514 73 L N 1.042 122.258 121.223 -0.012 0.000 2.275 73 L HA -0.147 4.191 4.340 -0.004 0.000 0.215 73 L C 1.511 178.369 176.870 -0.019 0.000 1.119 73 L CA 0.542 55.390 54.840 0.014 0.000 0.790 73 L CB -0.171 41.913 42.059 0.042 0.000 0.919 73 L HN 0.011 nan 8.230 nan 0.000 0.443 74 D N -0.139 120.228 120.400 -0.055 0.000 2.263 74 D HA -0.200 4.437 4.640 -0.004 0.000 0.208 74 D C 1.486 177.763 176.300 -0.038 0.000 0.971 74 D CA 1.199 55.172 54.000 -0.045 0.000 0.867 74 D CB 0.003 40.776 40.800 -0.044 0.000 0.929 74 D HN 0.293 nan 8.370 nan 0.000 0.492 75 D N -0.607 119.763 120.400 -0.051 0.000 2.379 75 D HA 0.000 4.638 4.640 -0.004 0.000 0.208 75 D C -0.128 176.115 176.300 -0.094 0.000 1.065 75 D CA -0.083 53.881 54.000 -0.060 0.000 0.848 75 D CB 0.834 41.602 40.800 -0.054 0.000 0.949 75 D HN -0.094 nan 8.370 nan 0.000 0.509 76 V N 0.587 120.422 119.914 -0.131 0.000 2.539 76 V HA 0.438 4.556 4.120 -0.004 0.000 0.292 76 V C -1.139 174.803 176.094 -0.253 0.000 1.045 76 V CA -0.693 61.460 62.300 -0.244 0.000 0.945 76 V CB 1.830 33.418 31.823 -0.392 0.000 0.993 76 V HN 0.022 nan 8.190 nan 0.000 0.464 77 D N 4.199 124.438 120.400 -0.269 0.000 2.381 77 D HA 0.345 4.982 4.640 -0.004 0.000 0.235 77 D C 0.156 176.317 176.300 -0.232 0.000 1.068 77 D CA -0.264 53.640 54.000 -0.161 0.000 0.832 77 D CB 1.174 41.927 40.800 -0.080 0.000 1.101 77 D HN 0.402 nan 8.370 nan 0.000 0.515 78 F N 2.425 122.369 119.950 -0.011 0.000 2.615 78 F HA 0.110 4.635 4.527 -0.003 0.000 0.297 78 F C 1.518 177.318 175.800 -0.000 0.000 1.124 78 F CA 0.052 58.048 58.000 -0.005 0.000 1.451 78 F CB -0.412 38.595 39.000 0.011 0.000 1.103 78 F HN 0.426 nan 8.300 nan 0.000 0.569 79 N N 0.615 119.401 118.700 0.144 0.000 2.740 79 N HA -0.197 4.541 4.740 -0.004 0.000 0.248 79 N C 0.895 176.462 175.510 0.094 0.000 1.062 79 N CA 0.898 53.997 53.050 0.082 0.000 0.704 79 N CB -1.217 37.288 38.487 0.029 0.000 0.968 79 N HN 0.577 nan 8.380 nan 0.000 0.547 80 G N -0.816 108.058 108.800 0.123 0.000 2.148 80 G HA2 -0.393 3.564 3.960 -0.004 0.000 0.254 80 G HA3 -0.393 3.564 3.960 -0.004 0.000 0.254 80 G C 0.116 175.088 174.900 0.121 0.000 0.981 80 G CA 0.720 45.886 45.100 0.110 0.000 0.670 80 G HN 0.817 nan 8.290 nan 0.000 0.528 81 K N 0.005 120.488 120.400 0.138 0.000 2.436 81 K HA 0.356 4.673 4.320 -0.004 0.000 0.275 81 K C 0.434 177.133 176.600 0.165 0.000 0.999 81 K CA -0.649 55.717 56.287 0.132 0.000 0.980 81 K CB 0.098 32.689 32.500 0.153 0.000 0.919 81 K HN 0.020 nan 8.250 nan 0.000 0.484 82 L N 4.539 125.904 121.223 0.237 0.000 2.367 82 L HA 0.213 4.550 4.340 -0.004 0.000 0.275 82 L C -0.625 176.457 176.870 0.354 0.000 1.129 82 L CA 0.050 55.101 54.840 0.353 0.000 0.839 82 L CB 1.373 43.779 42.059 0.578 0.000 1.133 82 L HN 0.338 nan 8.230 nan 0.000 0.453 83 V N 2.757 122.828 119.914 0.261 0.000 2.638 83 V HA 0.853 4.971 4.120 -0.004 0.000 0.306 83 V C 0.019 176.146 176.094 0.056 0.000 1.052 83 V CA -0.842 61.512 62.300 0.091 0.000 0.885 83 V CB 1.490 33.226 31.823 -0.145 0.000 0.999 83 V HN 0.885 nan 8.190 nan 0.000 0.424 84 A N 3.837 126.688 122.820 0.052 0.000 2.299 84 A HA 0.994 5.311 4.320 -0.004 0.000 0.332 84 A C -1.617 175.910 177.584 -0.096 0.000 1.131 84 A CA -0.514 51.586 52.037 0.104 0.000 0.844 84 A CB 1.303 20.395 19.000 0.153 0.000 1.251 84 A HN 0.759 nan 8.150 nan 0.000 0.486 85 Y N -0.720 119.805 120.300 0.374 0.000 2.504 85 Y HA 0.574 5.121 4.550 -0.004 0.000 0.344 85 Y C -0.581 175.352 175.900 0.056 0.000 1.023 85 Y CA -0.706 57.481 58.100 0.146 0.000 1.020 85 Y CB 2.041 40.458 38.460 -0.072 0.000 1.282 85 Y HN 0.773 nan 8.280 nan 0.000 0.454 86 F N -0.421 119.496 119.950 -0.055 0.000 2.613 86 F HA 1.050 5.574 4.527 -0.004 0.000 0.314 86 F C -0.528 175.127 175.800 -0.242 0.000 1.075 86 F CA -1.431 56.344 58.000 -0.375 0.000 0.945 86 F CB 1.932 40.620 39.000 -0.521 0.000 1.310 86 F HN 0.623 nan 8.300 nan 0.000 0.467 87 G N 0.193 108.823 108.800 -0.283 0.000 2.718 87 G HA2 0.552 4.509 3.960 -0.004 0.000 0.295 87 G HA3 0.552 4.509 3.960 -0.004 0.000 0.295 87 G C -1.560 173.212 174.900 -0.213 0.000 1.421 87 G CA -0.630 44.290 45.100 -0.299 0.000 0.902 87 G HN 0.984 nan 8.290 nan 0.000 0.501 88 T N -1.481 112.996 114.554 -0.128 0.000 2.907 88 T HA 0.866 5.214 4.350 -0.004 0.000 0.284 88 T C 0.463 175.072 174.700 -0.153 0.000 1.004 88 T CA -0.004 62.041 62.100 -0.091 0.000 1.063 88 T CB 2.015 70.880 68.868 -0.004 0.000 0.992 88 T HN 1.723 nan 8.240 nan 0.000 0.483 89 G N 0.214 108.968 108.800 -0.077 0.000 2.550 89 G HA2 0.485 4.443 3.960 -0.004 0.000 0.293 89 G HA3 0.485 4.443 3.960 -0.004 0.000 0.293 89 G C -2.093 172.928 174.900 0.202 0.000 1.402 89 G CA -0.744 44.338 45.100 -0.030 0.000 0.784 89 G HN 0.734 nan 8.290 nan 0.000 0.482 90 D N -0.006 120.546 120.400 0.253 0.000 2.408 90 D HA 0.198 4.836 4.640 -0.004 0.000 0.261 90 D C 1.482 177.890 176.300 0.179 0.000 1.190 90 D CA -0.520 53.606 54.000 0.210 0.000 0.910 90 D CB 1.317 42.245 40.800 0.213 0.000 1.097 90 D HN 0.504 nan 8.370 nan 0.000 0.522 91 Q N 2.594 122.281 119.800 -0.188 0.000 2.291 91 Q HA -0.093 4.245 4.340 -0.004 0.000 0.206 91 Q C 0.967 176.872 176.000 -0.159 0.000 0.976 91 Q CA 1.038 56.496 55.803 -0.574 0.000 0.875 91 Q CB 0.205 28.264 28.738 -1.132 0.000 0.927 91 Q HN 0.520 nan 8.270 nan 0.000 0.450 92 I N 0.728 121.248 120.570 -0.083 0.000 2.494 92 I HA 0.030 4.197 4.170 -0.004 0.000 0.250 92 I C 2.313 178.383 176.117 -0.079 0.000 1.112 92 I CA 0.818 62.083 61.300 -0.058 0.000 1.438 92 I CB -0.216 37.754 38.000 -0.049 0.000 1.111 92 I HN 0.335 nan 8.210 nan 0.000 0.431 93 G N -0.135 108.613 108.800 -0.087 0.000 2.511 93 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.217 93 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.217 93 G C 0.377 174.874 174.900 -0.671 0.000 1.133 93 G CA 0.431 45.340 45.100 -0.318 0.000 0.792 93 G HN 0.379 nan 8.290 nan 0.000 0.539 94 Y N -0.405 119.901 120.300 0.011 0.000 2.501 94 Y HA 0.532 5.079 4.550 -0.004 0.000 0.331 94 Y C 1.462 177.423 175.900 0.102 0.000 0.950 94 Y CA -0.666 57.461 58.100 0.044 0.000 1.120 94 Y CB 0.604 39.081 38.460 0.029 0.000 1.154 94 Y HN 0.111 nan 8.280 nan 0.000 0.630 95 A N -0.530 122.370 122.820 0.133 0.000 2.019 95 A HA -0.156 4.162 4.320 -0.004 0.000 0.219 95 A C 1.451 179.183 177.584 0.246 0.000 1.164 95 A CA 1.991 54.133 52.037 0.174 0.000 0.644 95 A CB -0.104 18.944 19.000 0.080 0.000 0.805 95 A HN 0.433 nan 8.150 nan 0.000 0.449 96 D N -0.986 119.529 120.400 0.191 0.000 2.339 96 D HA 0.069 4.707 4.640 -0.004 0.000 0.217 96 D C -0.016 176.407 176.300 0.204 0.000 1.050 96 D CA 0.476 54.583 54.000 0.178 0.000 0.856 96 D CB -0.046 40.820 40.800 0.109 0.000 0.922 96 D HN 0.549 nan 8.370 nan 0.000 0.518 97 N N -0.408 118.439 118.700 0.246 0.000 2.466 97 N HA 0.080 4.817 4.740 -0.004 0.000 0.272 97 N C -0.802 174.821 175.510 0.188 0.000 1.455 97 N CA -0.401 52.761 53.050 0.187 0.000 0.875 97 N CB 0.604 39.180 38.487 0.148 0.000 1.372 97 N HN -0.090 nan 8.380 nan 0.000 0.492 98 F N 2.776 122.773 119.950 0.077 0.000 2.494 98 F HA 0.109 4.633 4.527 -0.005 0.000 0.369 98 F C 0.728 176.426 175.800 -0.170 0.000 1.098 98 F CA 0.283 58.244 58.000 -0.066 0.000 1.154 98 F CB 0.210 39.124 39.000 -0.142 0.000 1.103 98 F HN 0.188 nan 8.300 nan 0.000 0.549 99 Q N 3.059 122.478 119.800 -0.634 0.000 2.503 99 Q HA -0.284 4.053 4.340 -0.004 0.000 0.267 99 Q C 0.913 176.701 176.000 -0.352 0.000 1.030 99 Q CA 1.104 56.499 55.803 -0.681 0.000 1.041 99 Q CB -1.818 26.258 28.738 -1.104 0.000 1.406 99 Q HN 0.756 nan 8.270 nan 0.000 0.524 100 D N 0.238 120.515 120.400 -0.204 0.000 2.116 100 D HA -0.146 4.491 4.640 -0.004 0.000 0.193 100 D C 1.783 177.989 176.300 -0.156 0.000 0.998 100 D CA 1.927 55.852 54.000 -0.124 0.000 0.836 100 D CB -0.134 40.624 40.800 -0.069 0.000 0.951 100 D HN 0.543 nan 8.370 nan 0.000 0.449 101 A N 0.919 123.634 122.820 -0.175 0.000 1.892 101 A HA -0.207 4.111 4.320 -0.004 0.000 0.218 101 A C 2.367 179.814 177.584 -0.228 0.000 1.188 101 A CA 2.045 53.979 52.037 -0.173 0.000 0.631 101 A CB -1.010 17.909 19.000 -0.135 0.000 0.822 101 A HN 0.466 nan 8.150 nan 0.000 0.447 102 I N -2.327 118.080 120.570 -0.272 0.000 2.394 102 I HA 0.013 4.180 4.170 -0.004 0.000 0.251 102 I C 2.239 178.137 176.117 -0.365 0.000 1.136 102 I CA 1.395 62.509 61.300 -0.309 0.000 1.425 102 I CB -0.963 36.860 38.000 -0.295 0.000 1.079 102 I HN 0.147 nan 8.210 nan 0.000 0.425 103 G N 1.876 110.515 108.800 -0.268 0.000 2.408 103 G HA2 -0.088 3.870 3.960 -0.004 0.000 0.217 103 G HA3 -0.088 3.870 3.960 -0.004 0.000 0.217 103 G C 1.689 176.485 174.900 -0.173 0.000 1.150 103 G CA 0.903 45.877 45.100 -0.210 0.000 0.776 103 G HN 0.453 nan 8.290 nan 0.000 0.542 104 I N 0.004 120.490 120.570 -0.139 0.000 2.252 104 I HA -0.086 4.081 4.170 -0.004 0.000 0.245 104 I C 2.512 178.620 176.117 -0.016 0.000 1.102 104 I CA 0.299 61.559 61.300 -0.066 0.000 1.385 104 I CB -0.130 37.813 38.000 -0.094 0.000 1.064 104 I HN 0.057 nan 8.210 nan 0.000 0.414 105 L N 0.470 121.624 121.223 -0.116 0.000 2.017 105 L HA -0.218 4.120 4.340 -0.004 0.000 0.208 105 L C 2.566 179.321 176.870 -0.192 0.000 1.073 105 L CA 1.772 56.532 54.840 -0.134 0.000 0.745 105 L CB -1.310 40.572 42.059 -0.295 0.000 0.894 105 L HN 0.305 nan 8.230 nan 0.000 0.432 106 E N -0.092 119.828 120.200 -0.468 0.000 2.085 106 E HA -0.280 4.068 4.350 -0.004 0.000 0.194 106 E C 2.040 178.494 176.600 -0.243 0.000 0.994 106 E CA 1.516 57.525 56.400 -0.650 0.000 0.801 106 E CB 0.193 29.303 29.700 -0.983 0.000 0.743 106 E HN 0.462 nan 8.360 nan 0.000 0.453 107 E N 1.042 121.149 120.200 -0.155 0.000 2.077 107 E HA -0.185 4.162 4.350 -0.004 0.000 0.193 107 E C 2.001 178.581 176.600 -0.032 0.000 0.989 107 E CA 1.738 58.102 56.400 -0.060 0.000 0.800 107 E CB -0.228 29.459 29.700 -0.023 0.000 0.746 107 E HN 0.003 nan 8.360 nan 0.000 0.452 108 K N 0.180 120.565 120.400 -0.025 0.000 2.057 108 K HA 0.012 4.330 4.320 -0.004 0.000 0.207 108 K C 2.056 178.624 176.600 -0.054 0.000 1.049 108 K CA 1.529 57.785 56.287 -0.052 0.000 0.931 108 K CB -0.411 32.020 32.500 -0.114 0.000 0.714 108 K HN 0.261 nan 8.250 nan 0.000 0.440 109 I N 0.110 120.627 120.570 -0.088 0.000 2.439 109 I HA -0.207 3.961 4.170 -0.004 0.000 0.251 109 I C 1.819 177.846 176.117 -0.149 0.000 1.139 109 I CA 0.873 62.046 61.300 -0.213 0.000 1.438 109 I CB -0.050 37.710 38.000 -0.399 0.000 1.085 109 I HN 0.091 nan 8.210 nan 0.000 0.427 110 S N 0.124 115.786 115.700 -0.064 0.000 2.371 110 S HA -0.190 4.278 4.470 -0.004 0.000 0.224 110 S C 1.909 176.524 174.600 0.025 0.000 1.029 110 S CA 1.012 59.208 58.200 -0.007 0.000 0.978 110 S CB -0.234 62.971 63.200 0.008 0.000 0.833 110 S HN 0.446 nan 8.310 nan 0.000 0.466 111 Q N 0.538 120.349 119.800 0.018 0.000 2.152 111 Q HA -0.051 4.287 4.340 -0.004 0.000 0.206 111 Q C 1.466 177.501 176.000 0.059 0.000 0.985 111 Q CA 0.977 56.798 55.803 0.030 0.000 0.863 111 Q CB -0.079 28.667 28.738 0.013 0.000 0.904 111 Q HN 0.224 nan 8.270 nan 0.000 0.422 112 R N -0.865 119.693 120.500 0.097 0.000 2.391 112 R HA 0.091 4.428 4.340 -0.004 0.000 0.249 112 R C 0.748 177.218 176.300 0.282 0.000 0.957 112 R CA 0.739 56.956 56.100 0.194 0.000 1.093 112 R CB 0.746 31.233 30.300 0.312 0.000 1.156 112 R HN 0.474 nan 8.270 nan 0.000 0.526 113 G N -0.392 108.513 108.800 0.175 0.000 2.195 113 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.224 113 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.224 113 G C 0.519 175.512 174.900 0.155 0.000 0.990 113 G CA -0.264 44.937 45.100 0.168 0.000 0.639 113 G HN 0.529 nan 8.290 nan 0.000 0.514 114 G N 0.336 109.179 108.800 0.072 0.000 2.441 114 G HA2 0.443 4.401 3.960 -0.004 0.000 0.243 114 G HA3 0.443 4.401 3.960 -0.004 0.000 0.243 114 G C -0.077 174.851 174.900 0.047 0.000 1.281 114 G CA -0.082 44.999 45.100 -0.032 0.000 0.854 114 G HN 0.195 nan 8.290 nan 0.000 0.560 115 K N 1.844 122.296 120.400 0.088 0.000 2.316 115 K HA 0.249 4.566 4.320 -0.004 0.000 0.267 115 K C 0.098 176.785 176.600 0.144 0.000 1.025 115 K CA -0.223 56.138 56.287 0.123 0.000 0.896 115 K CB 1.143 33.727 32.500 0.141 0.000 1.124 115 K HN 0.447 nan 8.250 nan 0.000 0.451 116 T N 2.102 116.744 114.554 0.146 0.000 2.851 116 T HA 0.226 4.574 4.350 -0.004 0.000 0.298 116 T C -0.204 174.530 174.700 0.056 0.000 0.977 116 T CA -0.173 61.998 62.100 0.117 0.000 1.126 116 T CB 1.019 69.914 68.868 0.044 0.000 0.916 116 T HN 0.187 nan 8.240 nan 0.000 0.529 117 V N 1.959 121.864 119.914 -0.016 0.000 2.925 117 V HA 0.724 4.842 4.120 -0.004 0.000 0.311 117 V C 0.425 176.437 176.094 -0.138 0.000 1.104 117 V CA 0.275 62.535 62.300 -0.067 0.000 0.954 117 V CB 1.934 33.706 31.823 -0.084 0.000 1.022 117 V HN 1.131 nan 8.190 nan 0.000 0.427 118 G N 3.566 112.331 108.800 -0.058 0.000 2.207 118 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.216 118 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.216 118 G C -0.380 174.756 174.900 0.393 0.000 1.053 118 G CA -0.088 45.087 45.100 0.124 0.000 0.764 118 G HN 0.714 nan 8.290 nan 0.000 0.495 119 Y N -0.658 119.844 120.300 0.337 0.000 2.702 119 Y HA 0.366 4.915 4.550 -0.003 0.000 0.336 119 Y C 1.046 177.221 175.900 0.459 0.000 1.235 119 Y CA 0.261 58.565 58.100 0.341 0.000 1.492 119 Y CB 0.570 39.148 38.460 0.198 0.000 1.308 119 Y HN 0.361 nan 8.280 nan 0.000 0.589 120 W N 3.499 125.023 121.300 0.372 0.000 2.632 120 W HA 0.380 5.039 4.660 -0.000 0.000 0.328 120 W C -0.446 176.255 176.519 0.304 0.000 1.044 120 W CA -1.100 56.432 57.345 0.313 0.000 1.225 120 W CB 2.001 31.581 29.460 0.199 0.000 1.396 120 W HN 0.488 nan 8.180 nan 0.000 0.499 121 S N 1.731 117.179 115.700 -0.419 0.000 2.562 121 S HA -0.004 4.464 4.470 -0.004 0.000 0.281 121 S C 1.303 175.868 174.600 -0.058 0.000 1.333 121 S CA 0.683 58.717 58.200 -0.278 0.000 1.052 121 S CB 1.118 64.097 63.200 -0.368 0.000 0.884 121 S HN 0.522 nan 8.310 nan 0.000 0.506 122 T N 0.910 115.447 114.554 -0.029 0.000 3.129 122 T HA 0.145 4.492 4.350 -0.004 0.000 0.251 122 T C 0.007 174.945 174.700 0.398 0.000 1.117 122 T CA -0.320 61.840 62.100 0.100 0.000 1.034 122 T CB -0.392 68.385 68.868 -0.152 0.000 0.968 122 T HN 0.528 nan 8.240 nan 0.000 0.526 123 D N 1.864 122.398 120.400 0.222 0.000 2.455 123 D HA 0.400 5.038 4.640 -0.004 0.000 0.241 123 D C 1.519 177.933 176.300 0.191 0.000 1.138 123 D CA 1.499 55.594 54.000 0.158 0.000 0.877 123 D CB 0.408 41.226 40.800 0.029 0.000 1.187 123 D HN 0.412 nan 8.370 nan 0.000 0.451 124 G N 1.220 110.072 108.800 0.087 0.000 2.159 124 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.256 124 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.256 124 G C -0.228 174.562 174.900 -0.182 0.000 0.977 124 G CA 0.050 45.104 45.100 -0.077 0.000 0.652 124 G HN 0.454 nan 8.290 nan 0.000 0.531 125 Y N -0.270 120.169 120.300 0.232 0.000 2.446 125 Y HA 0.667 5.215 4.550 -0.005 0.000 0.338 125 Y C 0.519 176.569 175.900 0.249 0.000 1.055 125 Y CA -0.990 57.277 58.100 0.278 0.000 1.101 125 Y CB 1.762 40.529 38.460 0.513 0.000 1.221 125 Y HN 0.003 nan 8.280 nan 0.000 0.460 126 K N 4.968 125.546 120.400 0.297 0.000 2.464 126 K HA 0.463 4.781 4.320 -0.004 0.000 0.252 126 K C -1.931 174.795 176.600 0.210 0.000 1.000 126 K CA -0.323 56.069 56.287 0.175 0.000 0.951 126 K CB 0.337 32.870 32.500 0.056 0.000 1.183 126 K HN 0.641 nan 8.250 nan 0.000 0.445 127 F N 0.844 120.785 119.950 -0.015 0.000 2.779 127 F HA 0.363 4.888 4.527 -0.004 0.000 0.316 127 F C -0.210 175.613 175.800 0.038 0.000 1.164 127 F CA -1.097 56.890 58.000 -0.021 0.000 0.924 127 F CB 0.822 39.800 39.000 -0.036 0.000 1.348 127 F HN 0.358 nan 8.300 nan 0.000 0.467 128 N N -0.705 117.972 118.700 -0.038 0.000 2.564 128 N HA 0.063 4.801 4.740 -0.004 0.000 0.202 128 N C -1.104 174.362 175.510 -0.073 0.000 1.052 128 N CA 0.392 53.363 53.050 -0.132 0.000 0.872 128 N CB 0.429 38.904 38.487 -0.020 0.000 1.303 128 N HN 0.677 nan 8.380 nan 0.000 0.440 129 D N -0.208 120.309 120.400 0.194 0.000 2.732 129 D HA 0.403 5.040 4.640 -0.004 0.000 0.229 129 D C -1.896 174.665 176.300 0.435 0.000 1.152 129 D CA -0.189 53.948 54.000 0.229 0.000 0.854 129 D CB 2.359 43.242 40.800 0.137 0.000 1.590 129 D HN 0.039 nan 8.370 nan 0.000 0.468 130 S N 1.522 117.437 115.700 0.358 0.000 2.562 130 S HA 0.243 4.710 4.470 -0.004 0.000 0.274 130 S C 0.050 174.747 174.600 0.161 0.000 1.160 130 S CA -0.619 57.758 58.200 0.296 0.000 0.933 130 S CB 1.099 64.549 63.200 0.417 0.000 1.100 130 S HN 0.385 nan 8.310 nan 0.000 0.468 131 K N 2.293 122.740 120.400 0.077 0.000 2.555 131 K HA 0.104 4.421 4.320 -0.004 0.000 0.193 131 K C 1.428 178.035 176.600 0.012 0.000 1.032 131 K CA 0.831 57.136 56.287 0.031 0.000 1.004 131 K CB -0.019 32.478 32.500 -0.005 0.000 0.804 131 K HN 0.566 nan 8.250 nan 0.000 0.496 132 A N 0.600 123.441 122.820 0.035 0.000 2.275 132 A HA 0.089 4.407 4.320 -0.004 0.000 0.212 132 A C 0.174 177.848 177.584 0.149 0.000 1.201 132 A CA 0.002 52.066 52.037 0.044 0.000 0.843 132 A CB 0.125 19.119 19.000 -0.011 0.000 0.873 132 A HN 0.034 nan 8.150 nan 0.000 0.492 133 L N 1.399 122.697 121.223 0.125 0.000 2.290 133 L HA 0.396 4.734 4.340 -0.004 0.000 0.284 133 L C -0.032 176.873 176.870 0.059 0.000 1.078 133 L CA 0.259 55.146 54.840 0.078 0.000 0.815 133 L CB 0.676 42.773 42.059 0.064 0.000 1.162 133 L HN 0.179 nan 8.230 nan 0.000 0.435 134 R N 4.386 124.920 120.500 0.057 0.000 2.521 134 R HA 0.286 4.624 4.340 -0.004 0.000 0.295 134 R C -0.534 175.741 176.300 -0.040 0.000 1.183 134 R CA -0.636 55.480 56.100 0.028 0.000 0.957 134 R CB 0.867 31.221 30.300 0.089 0.000 1.171 134 R HN 0.607 nan 8.270 nan 0.000 0.494 135 N N 1.709 120.381 118.700 -0.047 0.000 2.705 135 N HA -0.234 4.504 4.740 -0.004 0.000 0.255 135 N C 0.751 176.213 175.510 -0.080 0.000 1.008 135 N CA 1.595 54.605 53.050 -0.067 0.000 0.742 135 N CB -0.737 37.700 38.487 -0.083 0.000 0.906 135 N HN 1.096 nan 8.380 nan 0.000 0.541 136 G N -1.394 107.361 108.800 -0.075 0.000 2.175 136 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.244 136 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.244 136 G C -0.050 174.790 174.900 -0.100 0.000 0.982 136 G CA 0.652 45.700 45.100 -0.087 0.000 0.641 136 G HN 0.521 nan 8.290 nan 0.000 0.527 137 K N -0.559 119.795 120.400 -0.076 0.000 2.422 137 K HA 0.612 4.930 4.320 -0.004 0.000 0.251 137 K C -0.639 176.001 176.600 0.068 0.000 0.933 137 K CA -1.027 55.255 56.287 -0.008 0.000 0.798 137 K CB 1.445 33.989 32.500 0.073 0.000 1.238 137 K HN -0.041 nan 8.250 nan 0.000 0.428 138 F N 1.236 121.291 119.950 0.174 0.000 2.518 138 F HA -0.045 4.480 4.527 -0.003 0.000 0.359 138 F C 1.818 177.746 175.800 0.213 0.000 1.118 138 F CA -0.088 57.987 58.000 0.127 0.000 1.287 138 F CB 0.537 39.581 39.000 0.072 0.000 1.132 138 F HN 0.290 nan 8.300 nan 0.000 0.587 139 V N 2.222 122.322 119.914 0.310 0.000 2.568 139 V HA -0.062 4.056 4.120 -0.004 0.000 0.253 139 V C 1.163 177.274 176.094 0.028 0.000 1.072 139 V CA 2.083 64.438 62.300 0.092 0.000 1.084 139 V CB -0.842 30.912 31.823 -0.115 0.000 0.676 139 V HN 0.952 nan 8.190 nan 0.000 0.469 140 G N -1.979 106.882 108.800 0.102 0.000 2.489 140 G HA2 0.410 4.368 3.960 -0.004 0.000 0.305 140 G HA3 0.410 4.368 3.960 -0.004 0.000 0.305 140 G C -1.655 173.067 174.900 -0.296 0.000 1.311 140 G CA -0.571 44.566 45.100 0.062 0.000 0.813 140 G HN -0.030 nan 8.290 nan 0.000 0.480 141 L N 1.457 122.087 121.223 -0.989 0.000 2.562 141 L HA 0.581 4.918 4.340 -0.004 0.000 0.271 141 L C 0.759 177.056 176.870 -0.954 0.000 1.167 141 L CA -0.030 53.897 54.840 -1.522 0.000 0.917 141 L CB 0.039 40.703 42.059 -2.326 0.000 1.187 141 L HN 0.946 nan 8.230 nan 0.000 0.482 142 A N 7.238 129.519 122.820 -0.897 0.000 2.252 142 A HA 0.670 4.987 4.320 -0.004 0.000 0.309 142 A C -0.688 176.724 177.584 -0.287 0.000 1.285 142 A CA -0.553 51.027 52.037 -0.761 0.000 0.900 142 A CB 0.068 18.209 19.000 -1.432 0.000 1.157 142 A HN 0.736 nan 8.150 nan 0.000 0.536 143 L N 1.764 122.855 121.223 -0.219 0.000 2.330 143 L HA 0.604 4.942 4.340 -0.004 0.000 0.271 143 L C -0.444 176.463 176.870 0.063 0.000 1.013 143 L CA -0.677 54.139 54.840 -0.039 0.000 0.816 143 L CB 2.045 44.055 42.059 -0.081 0.000 1.287 143 L HN 0.620 nan 8.230 nan 0.000 0.435 144 D N 0.827 121.296 120.400 0.114 0.000 2.330 144 D HA 0.128 4.766 4.640 -0.004 0.000 0.249 144 D C 0.232 176.571 176.300 0.064 0.000 1.306 144 D CA -0.198 53.883 54.000 0.134 0.000 0.956 144 D CB 1.259 42.181 40.800 0.204 0.000 1.261 144 D HN 0.462 nan 8.370 nan 0.000 0.544 145 E N 1.314 121.539 120.200 0.041 0.000 2.358 145 E HA -0.057 4.291 4.350 -0.004 0.000 0.195 145 E C 0.643 177.258 176.600 0.025 0.000 1.010 145 E CA 0.487 56.903 56.400 0.026 0.000 0.856 145 E CB 0.568 30.282 29.700 0.023 0.000 0.795 145 E HN 0.535 nan 8.360 nan 0.000 0.504 146 D N 0.531 120.949 120.400 0.030 0.000 2.162 146 D HA -0.038 4.599 4.640 -0.004 0.000 0.203 146 D C 1.325 177.636 176.300 0.018 0.000 0.967 146 D CA 0.769 54.783 54.000 0.024 0.000 0.840 146 D CB 0.167 40.984 40.800 0.028 0.000 0.972 146 D HN 0.170 nan 8.370 nan 0.000 0.482 147 N N -0.268 118.443 118.700 0.019 0.000 2.382 147 N HA 0.055 4.792 4.740 -0.004 0.000 0.200 147 N C 0.384 175.894 175.510 -0.001 0.000 1.122 147 N CA 0.170 53.222 53.050 0.004 0.000 0.870 147 N CB 0.851 39.333 38.487 -0.008 0.000 1.176 147 N HN 0.137 nan 8.380 nan 0.000 0.474 148 Q N 0.469 120.273 119.800 0.008 0.000 2.139 148 Q HA 0.204 4.542 4.340 -0.004 0.000 0.301 148 Q C 0.607 176.609 176.000 0.003 0.000 0.874 148 Q CA -0.148 55.653 55.803 -0.003 0.000 1.116 148 Q CB 0.790 29.517 28.738 -0.019 0.000 1.278 148 Q HN 0.181 nan 8.270 nan 0.000 0.426 149 S N 0.624 116.328 115.700 0.006 0.000 2.419 149 S HA -0.240 4.227 4.470 -0.004 0.000 0.233 149 S C 1.816 176.414 174.600 -0.002 0.000 1.016 149 S CA 1.216 59.418 58.200 0.004 0.000 0.974 149 S CB -0.252 62.951 63.200 0.006 0.000 0.786 149 S HN 0.512 nan 8.310 nan 0.000 0.492 150 K N 1.442 121.840 120.400 -0.003 0.000 2.362 150 K HA 0.048 4.366 4.320 -0.004 0.000 0.200 150 K C 1.682 178.280 176.600 -0.003 0.000 1.046 150 K CA 1.086 57.370 56.287 -0.004 0.000 0.952 150 K CB -0.472 32.025 32.500 -0.005 0.000 0.753 150 K HN 0.433 nan 8.250 nan 0.000 0.466 151 L N 1.018 122.239 121.223 -0.004 0.000 2.529 151 L HA 0.058 4.395 4.340 -0.004 0.000 0.223 151 L C 1.846 178.721 176.870 0.008 0.000 1.113 151 L CA 0.208 55.050 54.840 0.003 0.000 0.861 151 L CB -0.072 41.981 42.059 -0.008 0.000 1.012 151 L HN 0.146 nan 8.230 nan 0.000 0.461 152 T N -0.555 113.996 114.554 -0.006 0.000 2.746 152 T HA -0.178 4.169 4.350 -0.004 0.000 0.267 152 T C 1.449 176.127 174.700 -0.036 0.000 1.039 152 T CA 1.441 63.526 62.100 -0.026 0.000 1.142 152 T CB -0.113 68.736 68.868 -0.031 0.000 0.866 152 T HN 0.303 nan 8.240 nan 0.000 0.444 153 D N 0.795 121.181 120.400 -0.023 0.000 2.097 153 D HA -0.104 4.534 4.640 -0.004 0.000 0.195 153 D C 1.973 178.268 176.300 -0.009 0.000 0.989 153 D CA 1.251 55.236 54.000 -0.024 0.000 0.827 153 D CB -0.378 40.412 40.800 -0.018 0.000 0.966 153 D HN 0.433 nan 8.370 nan 0.000 0.456 154 D N 0.171 120.580 120.400 0.013 0.000 2.178 154 D HA -0.091 4.546 4.640 -0.004 0.000 0.202 154 D C 2.045 178.395 176.300 0.084 0.000 0.974 154 D CA 0.772 54.798 54.000 0.043 0.000 0.841 154 D CB 0.260 41.090 40.800 0.049 0.000 0.953 154 D HN 0.017 nan 8.370 nan 0.000 0.478 155 R N -0.095 120.449 120.500 0.073 0.000 2.090 155 R HA 0.017 4.355 4.340 -0.004 0.000 0.228 155 R C 2.485 178.760 176.300 -0.043 0.000 1.110 155 R CA 0.821 56.974 56.100 0.087 0.000 0.973 155 R CB -0.306 30.012 30.300 0.030 0.000 0.869 155 R HN 0.341 nan 8.270 nan 0.000 0.440 156 I N 1.336 121.865 120.570 -0.068 0.000 2.179 156 I HA -0.296 3.872 4.170 -0.004 0.000 0.242 156 I C 2.198 178.317 176.117 0.003 0.000 1.088 156 I CA 1.548 62.816 61.300 -0.053 0.000 1.357 156 I CB -0.200 37.747 38.000 -0.088 0.000 1.051 156 I HN 0.110 nan 8.210 nan 0.000 0.409 157 K N 0.336 120.731 120.400 -0.007 0.000 2.063 157 K HA -0.144 4.173 4.320 -0.004 0.000 0.208 157 K C 2.286 178.899 176.600 0.021 0.000 1.048 157 K CA 1.750 58.023 56.287 -0.022 0.000 0.928 157 K CB -0.208 32.284 32.500 -0.014 0.000 0.713 157 K HN 0.165 nan 8.250 nan 0.000 0.442 158 S N 0.098 115.872 115.700 0.124 0.000 2.368 158 S HA -0.168 4.300 4.470 -0.004 0.000 0.225 158 S C 1.439 176.202 174.600 0.271 0.000 1.030 158 S CA 1.111 59.440 58.200 0.216 0.000 0.999 158 S CB -0.253 63.173 63.200 0.377 0.000 0.844 158 S HN 0.450 nan 8.310 nan 0.000 0.459 159 W N 1.990 123.311 121.300 0.034 0.000 2.436 159 W HA 0.015 4.671 4.660 -0.005 0.000 0.284 159 W C 1.893 178.363 176.519 -0.080 0.000 1.225 159 W CA 0.366 57.703 57.345 -0.013 0.000 1.271 159 W CB -0.464 28.818 29.460 -0.298 0.000 1.114 159 W HN -0.018 nan 8.180 nan 0.000 0.559 160 V N 1.158 120.970 119.914 -0.170 0.000 2.358 160 V HA -0.281 3.837 4.120 -0.004 0.000 0.246 160 V C 2.497 178.322 176.094 -0.448 0.000 1.047 160 V CA 2.151 64.120 62.300 -0.551 0.000 1.035 160 V CB -1.654 29.716 31.823 -0.754 0.000 0.658 160 V HN 0.238 nan 8.190 nan 0.000 0.452 161 A N -0.712 121.962 122.820 -0.242 0.000 1.908 161 A HA -0.323 3.994 4.320 -0.004 0.000 0.218 161 A C 2.268 179.784 177.584 -0.113 0.000 1.181 161 A CA 2.203 54.154 52.037 -0.144 0.000 0.627 161 A CB -0.564 18.398 19.000 -0.062 0.000 0.818 161 A HN 0.616 nan 8.150 nan 0.000 0.445 162 Q N -0.433 119.309 119.800 -0.097 0.000 2.084 162 Q HA -0.108 4.229 4.340 -0.004 0.000 0.202 162 Q C 1.936 177.797 176.000 -0.232 0.000 0.978 162 Q CA 1.454 57.202 55.803 -0.091 0.000 0.844 162 Q CB -0.196 28.563 28.738 0.035 0.000 0.898 162 Q HN 0.688 nan 8.270 nan 0.000 0.426 163 L N 0.184 121.169 121.223 -0.397 0.000 2.217 163 L HA -0.117 4.221 4.340 -0.004 0.000 0.211 163 L C 2.375 179.116 176.870 -0.216 0.000 1.107 163 L CA 0.870 55.401 54.840 -0.516 0.000 0.783 163 L CB -0.241 41.468 42.059 -0.584 0.000 0.919 163 L HN 0.156 nan 8.230 nan 0.000 0.442 164 K N -0.542 119.822 120.400 -0.060 0.000 2.097 164 K HA -0.170 4.147 4.320 -0.004 0.000 0.206 164 K C 2.421 179.012 176.600 -0.015 0.000 1.049 164 K CA 1.561 57.875 56.287 0.044 0.000 0.933 164 K CB -0.115 32.389 32.500 0.007 0.000 0.717 164 K HN 0.111 nan 8.250 nan 0.000 0.442 165 S N 0.897 116.558 115.700 -0.065 0.000 2.362 165 S HA -0.103 4.365 4.470 -0.004 0.000 0.221 165 S C 1.723 176.278 174.600 -0.075 0.000 1.032 165 S CA 0.992 59.161 58.200 -0.051 0.000 0.973 165 S CB 0.010 63.186 63.200 -0.041 0.000 0.849 165 S HN 0.239 nan 8.310 nan 0.000 0.465 166 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42.115 42.059 0.093 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502