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 3nz2_1_L DATA FIRST_RESID 4 DATA SEQUENCE SELEKXLKGE HFDGASAEIE ALRSQAGRLK LEINQSLDEA ERYALQRELF DATA SEQUENCE GHLGHKSCVQ PPFHCEFGKT IRIGDHTFIN XNVVXLDGAP ITIGDHVLIG DATA SEQUENCE PSTQFYTASH SLDYRRRQAW ETICKPIVIE DDVWIGGNVV INQGVTIGAR DATA SEQUENCE SVVAANSVVN QDVPPDTLVG GTPARILRSL KD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.607 174.600 0.012 0.000 1.055 4 S CA 0.000 58.203 58.200 0.006 0.000 1.107 4 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 5 E N 0.366 120.584 120.200 0.030 0.000 2.160 5 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 5 E C 1.640 178.223 176.600 -0.028 0.000 0.991 5 E CA 1.605 58.042 56.400 0.061 0.000 0.810 5 E CB -0.236 29.527 29.700 0.104 0.000 0.742 5 E HN 0.604 nan 8.360 nan 0.000 0.466 6 L N 0.857 122.035 121.223 -0.075 0.000 2.005 6 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 6 L C 2.154 178.914 176.870 -0.183 0.000 1.072 6 L CA 2.185 56.922 54.840 -0.171 0.000 0.744 6 L CB -0.743 41.240 42.059 -0.128 0.000 0.895 6 L HN 0.156 nan 8.230 nan 0.000 0.433 7 E N -0.192 119.946 120.200 -0.104 0.000 2.085 7 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 7 E C 0.800 177.352 176.600 -0.081 0.000 0.994 7 E CA 0.805 57.154 56.400 -0.086 0.000 0.801 7 E CB -0.007 29.665 29.700 -0.046 0.000 0.743 7 E HN 0.500 nan 8.360 nan 0.000 0.453 11 K N 0.314 120.668 120.400 -0.077 0.000 2.417 11 K HA 0.487 4.807 4.320 -0.000 0.000 0.196 11 K C 1.125 177.713 176.600 -0.020 0.000 1.023 11 K CA 0.628 56.892 56.287 -0.039 0.000 1.122 11 K CB 0.215 32.698 32.500 -0.028 0.000 0.850 11 K HN 0.339 nan 8.250 nan 0.000 0.521 12 G N 1.538 110.327 108.800 -0.018 0.000 2.136 12 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 12 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 12 G C -0.230 174.666 174.900 -0.007 0.000 0.989 12 G CA 0.061 45.157 45.100 -0.007 0.000 0.682 12 G HN 0.396 nan 8.290 nan 0.000 0.522 13 E N -0.689 119.532 120.200 0.035 0.000 2.227 13 E HA 0.574 4.924 4.350 -0.000 0.000 0.268 13 E C 0.365 177.063 176.600 0.162 0.000 0.990 13 E CA -0.926 55.510 56.400 0.059 0.000 0.856 13 E CB 0.828 30.579 29.700 0.085 0.000 1.159 13 E HN 0.513 nan 8.360 nan 0.000 0.401 14 H N 0.638 119.794 119.070 0.144 0.000 2.771 14 H HA 0.237 4.793 4.556 -0.000 0.000 0.364 14 H C -0.526 174.922 175.328 0.199 0.000 1.133 14 H CA 0.668 56.769 56.048 0.087 0.000 1.423 14 H CB 0.360 30.124 29.762 0.004 0.000 1.425 14 H HN 0.293 nan 8.280 nan 0.000 0.606 15 F N -1.514 118.545 119.950 0.181 0.000 2.741 15 F HA 0.278 4.805 4.527 -0.000 0.000 0.313 15 F C -1.378 174.484 175.800 0.104 0.000 1.153 15 F CA -1.334 56.729 58.000 0.106 0.000 0.931 15 F CB 1.161 40.200 39.000 0.066 0.000 1.335 15 F HN 0.279 nan 8.300 nan 0.000 0.460 16 D N 0.891 121.473 120.400 0.304 0.000 2.443 16 D HA 0.263 4.903 4.640 -0.000 0.000 0.221 16 D C 1.114 177.616 176.300 0.337 0.000 1.097 16 D CA 0.142 54.260 54.000 0.197 0.000 0.865 16 D CB 1.742 42.622 40.800 0.132 0.000 1.034 16 D HN 0.901 nan 8.370 nan 0.000 0.511 17 G N 2.783 111.786 108.800 0.339 0.000 2.479 17 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 17 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 17 G C 1.319 176.380 174.900 0.268 0.000 1.115 17 G CA 0.822 46.169 45.100 0.413 0.000 0.757 17 G HN 0.559 nan 8.290 nan 0.000 0.560 18 A N 0.102 123.032 122.820 0.183 0.000 2.168 18 A HA 0.318 4.638 4.320 -0.000 0.000 0.215 18 A C 1.730 179.381 177.584 0.111 0.000 1.152 18 A CA 0.854 52.966 52.037 0.125 0.000 0.716 18 A CB -0.305 18.739 19.000 0.074 0.000 0.794 18 A HN 0.368 nan 8.150 nan 0.000 0.465 19 S N -0.567 115.209 115.700 0.126 0.000 2.558 19 S HA 0.293 4.763 4.470 -0.000 0.000 0.288 19 S C 1.483 176.135 174.600 0.086 0.000 1.318 19 S CA 0.150 58.406 58.200 0.094 0.000 1.056 19 S CB 0.770 64.026 63.200 0.093 0.000 0.853 19 S HN 0.784 nan 8.310 nan 0.000 0.505 20 A N 4.353 127.210 122.820 0.063 0.000 1.908 20 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 20 A C 1.956 179.576 177.584 0.059 0.000 1.181 20 A CA 1.824 53.895 52.037 0.057 0.000 0.627 20 A CB -0.889 18.136 19.000 0.041 0.000 0.818 20 A HN 1.021 nan 8.150 nan 0.000 0.445 21 E N -0.096 120.133 120.200 0.049 0.000 2.077 21 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 21 E C 1.871 178.508 176.600 0.061 0.000 0.989 21 E CA 1.441 57.865 56.400 0.040 0.000 0.800 21 E CB -0.537 29.173 29.700 0.017 0.000 0.746 21 E HN 0.628 nan 8.360 nan 0.000 0.452 22 I N 1.388 122.004 120.570 0.076 0.000 2.252 22 I HA -0.215 3.954 4.170 -0.000 0.000 0.245 22 I C 2.409 178.661 176.117 0.225 0.000 1.102 22 I CA 1.416 62.801 61.300 0.142 0.000 1.385 22 I CB -0.233 37.850 38.000 0.139 0.000 1.064 22 I HN 0.131 nan 8.210 nan 0.000 0.414 23 E N 0.881 121.176 120.200 0.158 0.000 2.072 23 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 23 E C 2.355 179.016 176.600 0.102 0.000 0.985 23 E CA 1.264 57.742 56.400 0.129 0.000 0.801 23 E CB -0.175 29.583 29.700 0.097 0.000 0.750 23 E HN 0.501 nan 8.360 nan 0.000 0.452 24 A N 1.116 123.989 122.820 0.088 0.000 1.902 24 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 24 A C 2.146 179.778 177.584 0.079 0.000 1.181 24 A CA 1.027 53.104 52.037 0.067 0.000 0.623 24 A CB -0.497 18.534 19.000 0.051 0.000 0.818 24 A HN 0.229 nan 8.150 nan 0.000 0.443 25 L N -0.117 121.178 121.223 0.119 0.000 2.046 25 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 25 L C 2.403 179.372 176.870 0.165 0.000 1.077 25 L CA 2.293 57.228 54.840 0.158 0.000 0.747 25 L CB -0.673 41.516 42.059 0.216 0.000 0.896 25 L HN 0.457 nan 8.230 nan 0.000 0.432 26 R N -1.136 119.461 120.500 0.161 0.000 2.096 26 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 26 R C 2.169 178.461 176.300 -0.014 0.000 1.127 26 R CA 1.533 57.626 56.100 -0.012 0.000 0.968 26 R CB -0.145 30.126 30.300 -0.049 0.000 0.861 26 R HN 0.438 nan 8.270 nan 0.000 0.440 27 S N 0.494 116.207 115.700 0.022 0.000 2.383 27 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 27 S C 1.745 176.349 174.600 0.007 0.000 1.026 27 S CA 1.180 59.388 58.200 0.012 0.000 0.981 27 S CB -0.119 63.095 63.200 0.022 0.000 0.818 27 S HN 0.451 nan 8.310 nan 0.000 0.472 28 Q N 0.880 120.691 119.800 0.017 0.000 2.079 28 Q HA -0.059 4.280 4.340 -0.000 0.000 0.200 28 Q C 2.217 178.213 176.000 -0.007 0.000 0.974 28 Q CA 1.273 57.080 55.803 0.007 0.000 0.840 28 Q CB -0.296 28.452 28.738 0.017 0.000 0.898 28 Q HN 0.539 nan 8.270 nan 0.000 0.430 29 A N 0.647 123.466 122.820 -0.001 0.000 1.873 29 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 29 A C 2.282 179.851 177.584 -0.025 0.000 1.186 29 A CA 1.519 53.547 52.037 -0.016 0.000 0.616 29 A CB -1.405 17.591 19.000 -0.008 0.000 0.823 29 A HN 0.594 nan 8.150 nan 0.000 0.442 30 G N 0.071 108.854 108.800 -0.029 0.000 2.553 30 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.218 30 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.218 30 G C 1.761 176.654 174.900 -0.012 0.000 1.195 30 G CA 1.524 46.611 45.100 -0.021 0.000 0.779 30 G HN 0.670 nan 8.290 nan 0.000 0.577 31 R N 0.159 120.651 120.500 -0.014 0.000 2.083 31 R HA 0.021 4.361 4.340 -0.000 0.000 0.237 31 R C 2.602 178.888 176.300 -0.023 0.000 1.137 31 R CA 1.539 57.630 56.100 -0.014 0.000 0.951 31 R CB -0.501 29.791 30.300 -0.014 0.000 0.851 31 R HN 0.409 nan 8.270 nan 0.000 0.434 32 L N 0.693 121.894 121.223 -0.037 0.000 2.056 32 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 32 L C 2.785 179.617 176.870 -0.062 0.000 1.078 32 L CA 1.520 56.321 54.840 -0.064 0.000 0.749 32 L CB -0.377 41.623 42.059 -0.098 0.000 0.901 32 L HN 0.257 nan 8.230 nan 0.000 0.433 33 K N 0.214 120.592 120.400 -0.037 0.000 2.032 33 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 33 K C 2.123 178.725 176.600 0.004 0.000 1.048 33 K CA 1.545 57.830 56.287 -0.003 0.000 0.927 33 K CB -0.171 32.350 32.500 0.035 0.000 0.712 33 K HN 0.154 nan 8.250 nan 0.000 0.441 34 L N 0.952 122.178 121.223 0.006 0.000 2.156 34 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 34 L C 1.886 178.757 176.870 0.001 0.000 1.095 34 L CA 1.392 56.240 54.840 0.014 0.000 0.770 34 L CB -0.046 42.020 42.059 0.013 0.000 0.914 34 L HN 0.227 nan 8.230 nan 0.000 0.439 35 E N -0.083 120.109 120.200 -0.013 0.000 2.072 35 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 35 E C 2.207 178.794 176.600 -0.021 0.000 0.985 35 E CA 1.483 57.872 56.400 -0.018 0.000 0.801 35 E CB -0.138 29.546 29.700 -0.027 0.000 0.750 35 E HN 0.550 nan 8.360 nan 0.000 0.452 36 I N 1.866 122.415 120.570 -0.035 0.000 2.252 36 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 36 I C 1.779 177.886 176.117 -0.017 0.000 1.102 36 I CA 0.840 62.115 61.300 -0.040 0.000 1.385 36 I CB -0.203 37.753 38.000 -0.073 0.000 1.064 36 I HN 0.027 nan 8.210 nan 0.000 0.414 37 N N 0.508 119.205 118.700 -0.006 0.000 2.453 37 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 37 N C 1.208 176.726 175.510 0.013 0.000 1.041 37 N CA 0.940 53.993 53.050 0.005 0.000 0.900 37 N CB -0.068 38.428 38.487 0.015 0.000 0.961 37 N HN 0.533 nan 8.380 nan 0.000 0.443 38 Q N -0.955 118.851 119.800 0.010 0.000 2.171 38 Q HA 0.211 4.551 4.340 -0.000 0.000 0.218 38 Q C -0.219 175.785 176.000 0.007 0.000 0.822 38 Q CA -0.190 55.620 55.803 0.012 0.000 0.987 38 Q CB 0.933 29.678 28.738 0.013 0.000 1.144 38 Q HN -0.006 nan 8.270 nan 0.000 0.494 39 S N 0.304 116.006 115.700 0.003 0.000 2.565 39 S HA 0.256 4.726 4.470 -0.000 0.000 0.276 39 S C 0.656 175.261 174.600 0.008 0.000 1.326 39 S CA -0.326 57.876 58.200 0.003 0.000 1.045 39 S CB 0.510 63.709 63.200 -0.003 0.000 0.918 39 S HN 0.380 nan 8.310 nan 0.000 0.505 40 L N 2.562 123.790 121.223 0.009 0.000 2.640 40 L HA 0.318 4.658 4.340 -0.000 0.000 0.230 40 L C 0.319 177.196 176.870 0.012 0.000 1.123 40 L CA 0.020 54.867 54.840 0.011 0.000 0.900 40 L CB 0.163 42.229 42.059 0.011 0.000 1.146 40 L HN 0.548 nan 8.230 nan 0.000 0.484 41 D N 0.893 121.299 120.400 0.011 0.000 2.412 41 D HA -0.014 4.626 4.640 -0.000 0.000 0.224 41 D C 1.105 177.416 176.300 0.018 0.000 1.093 41 D CA 0.015 54.022 54.000 0.012 0.000 0.850 41 D CB 1.244 42.051 40.800 0.010 0.000 1.046 41 D HN 0.023 nan 8.370 nan 0.000 0.507 42 E N 3.492 123.704 120.200 0.020 0.000 2.097 42 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 42 E C 1.330 177.959 176.600 0.049 0.000 1.000 42 E CA 1.259 57.676 56.400 0.029 0.000 0.804 42 E CB 0.127 29.837 29.700 0.017 0.000 0.740 42 E HN 0.574 nan 8.360 nan 0.000 0.454 43 A N 1.171 124.012 122.820 0.035 0.000 1.930 43 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 43 A C 2.107 179.739 177.584 0.080 0.000 1.175 43 A CA 1.635 53.705 52.037 0.055 0.000 0.627 43 A CB -0.514 18.500 19.000 0.022 0.000 0.815 43 A HN 0.458 nan 8.150 nan 0.000 0.443 44 E N -0.170 120.056 120.200 0.043 0.000 2.072 44 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 44 E C 2.221 178.830 176.600 0.014 0.000 0.985 44 E CA 0.753 57.167 56.400 0.024 0.000 0.801 44 E CB -0.127 29.578 29.700 0.009 0.000 0.750 44 E HN 0.581 nan 8.360 nan 0.000 0.452 45 R N -0.431 120.082 120.500 0.021 0.000 2.080 45 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 45 R C 2.409 178.705 176.300 -0.007 0.000 1.137 45 R CA 1.725 57.823 56.100 -0.003 0.000 0.943 45 R CB -0.738 29.567 30.300 0.008 0.000 0.846 45 R HN 0.310 nan 8.270 nan 0.000 0.431 46 Y N 1.343 121.608 120.300 -0.058 0.000 2.081 46 Y HA -0.316 4.234 4.550 -0.000 0.000 0.280 46 Y C 2.414 178.276 175.900 -0.063 0.000 1.163 46 Y CA 1.763 59.829 58.100 -0.057 0.000 1.135 46 Y CB -0.499 37.934 38.460 -0.045 0.000 0.970 46 Y HN 0.109 nan 8.280 nan 0.000 0.498 47 A N 0.020 122.866 122.820 0.044 0.000 1.908 47 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 47 A C 2.283 179.788 177.584 -0.131 0.000 1.181 47 A CA 1.969 53.983 52.037 -0.038 0.000 0.627 47 A CB -1.182 17.836 19.000 0.029 0.000 0.818 47 A HN 0.570 nan 8.150 nan 0.000 0.445 48 L N -1.236 119.913 121.223 -0.123 0.000 2.141 48 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 48 L C 2.775 179.482 176.870 -0.272 0.000 1.094 48 L CA 1.223 55.968 54.840 -0.159 0.000 0.763 48 L CB -0.492 41.494 42.059 -0.121 0.000 0.908 48 L HN 0.474 nan 8.230 nan 0.000 0.437 49 Q N -0.319 119.279 119.800 -0.336 0.000 2.170 49 Q HA -0.150 4.190 4.340 -0.000 0.000 0.203 49 Q C 2.235 177.960 176.000 -0.457 0.000 0.976 49 Q CA 1.099 56.587 55.803 -0.525 0.000 0.858 49 Q CB 0.022 28.525 28.738 -0.391 0.000 0.907 49 Q HN 0.358 nan 8.270 nan 0.000 0.433 50 R N 0.154 120.431 120.500 -0.372 0.000 2.237 50 R HA -0.130 4.210 4.340 -0.000 0.000 0.219 50 R C 1.572 177.767 176.300 -0.175 0.000 1.080 50 R CA 0.900 56.840 56.100 -0.266 0.000 0.995 50 R CB 0.105 30.239 30.300 -0.276 0.000 0.875 50 R HN 0.344 nan 8.270 nan 0.000 0.462 51 E N 0.058 120.139 120.200 -0.199 0.000 2.340 51 E HA -0.057 4.293 4.350 -0.000 0.000 0.198 51 E C 1.706 178.208 176.600 -0.162 0.000 0.961 51 E CA -0.076 56.241 56.400 -0.138 0.000 0.905 51 E CB 0.281 29.912 29.700 -0.116 0.000 0.884 51 E HN 0.057 nan 8.360 nan 0.000 0.491 52 L N 0.412 121.452 121.223 -0.306 0.000 2.027 52 L HA 0.087 4.427 4.340 -0.000 0.000 0.206 52 L C 0.164 176.895 176.870 -0.231 0.000 1.074 52 L CA 1.409 56.025 54.840 -0.374 0.000 0.745 52 L CB -0.228 41.398 42.059 -0.721 0.000 0.898 52 L HN -0.086 nan 8.230 nan 0.000 0.433 53 F N -0.770 119.135 119.950 -0.075 0.000 2.380 53 F HA 0.483 5.010 4.527 -0.000 0.000 0.319 53 F C 1.732 177.508 175.800 -0.039 0.000 1.113 53 F CA -0.723 57.238 58.000 -0.064 0.000 1.056 53 F CB 0.169 39.088 39.000 -0.135 0.000 1.289 53 F HN -0.097 nan 8.300 nan 0.000 0.515 54 G N -1.154 107.778 108.800 0.220 0.000 2.403 54 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 54 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 54 G C -0.420 174.578 174.900 0.163 0.000 1.154 54 G CA 0.996 46.176 45.100 0.133 0.000 0.784 54 G HN 0.643 nan 8.290 nan 0.000 0.538 55 H N -2.267 116.824 119.070 0.036 0.000 3.085 55 H HA 0.551 5.107 4.556 -0.000 0.000 0.356 55 H C -2.056 173.249 175.328 -0.038 0.000 1.178 55 H CA -0.901 55.144 56.048 -0.005 0.000 1.214 55 H CB 1.831 31.574 29.762 -0.031 0.000 1.881 55 H HN 0.133 nan 8.280 nan 0.000 0.538 56 L N 4.329 125.214 121.223 -0.564 0.000 2.476 56 L HA 0.764 5.104 4.340 -0.000 0.000 0.269 56 L C -0.389 176.235 176.870 -0.410 0.000 0.965 56 L CA 0.108 54.722 54.840 -0.376 0.000 0.845 56 L CB 1.705 43.645 42.059 -0.198 0.000 1.259 56 L HN 0.797 nan 8.230 nan 0.000 0.403 57 G N 2.121 110.802 108.800 -0.198 0.000 2.588 57 G HA2 0.164 4.124 3.960 -0.000 0.000 0.281 57 G HA3 0.164 4.124 3.960 -0.000 0.000 0.281 57 G C -0.733 174.199 174.900 0.053 0.000 1.236 57 G CA -0.538 44.530 45.100 -0.054 0.000 0.969 57 G HN 0.874 nan 8.290 nan 0.000 0.504 58 H N 0.642 119.666 119.070 -0.077 0.000 3.034 58 H HA 0.016 4.572 4.556 -0.000 0.000 0.324 58 H C 0.189 175.358 175.328 -0.266 0.000 1.015 58 H CA 0.477 56.442 56.048 -0.138 0.000 1.429 58 H CB 0.252 29.918 29.762 -0.161 0.000 1.429 58 H HN 0.409 nan 8.280 nan 0.000 0.585 59 K N 2.297 122.349 120.400 -0.580 0.000 3.129 59 K HA -0.147 4.173 4.320 -0.000 0.000 0.273 59 K C -0.671 175.791 176.600 -0.230 0.000 1.123 59 K CA 0.654 56.633 56.287 -0.514 0.000 0.800 59 K CB -1.778 30.349 32.500 -0.621 0.000 1.238 59 K HN 0.475 nan 8.250 nan 0.000 0.492 60 S N -0.102 115.536 115.700 -0.102 0.000 2.549 60 S HA 0.535 5.005 4.470 -0.000 0.000 0.297 60 S C 0.048 174.676 174.600 0.046 0.000 1.115 60 S CA -0.648 57.543 58.200 -0.015 0.000 1.059 60 S CB 2.020 65.200 63.200 -0.034 0.000 1.046 60 S HN 0.318 nan 8.310 nan 0.000 0.506 61 C N 2.725 122.032 119.300 0.012 0.000 2.408 61 C HA 0.696 5.156 4.460 -0.000 0.000 0.321 61 C C -0.350 174.472 174.990 -0.280 0.000 1.245 61 C CA -0.627 58.361 59.018 -0.050 0.000 1.523 61 C CB 0.683 28.465 27.740 0.070 0.000 2.178 61 C HN 0.640 nan 8.230 nan 0.000 0.488 62 V N 5.037 124.818 119.914 -0.221 0.000 2.349 62 V HA 0.305 4.425 4.120 -0.000 0.000 0.284 62 V C -0.490 175.476 176.094 -0.213 0.000 1.014 62 V CA -0.371 61.748 62.300 -0.303 0.000 0.826 62 V CB 1.229 32.862 31.823 -0.316 0.000 1.009 62 V HN 0.792 nan 8.190 nan 0.000 0.431 63 Q N 6.325 125.977 119.800 -0.246 0.000 2.286 63 Q HA 0.360 4.700 4.340 -0.000 0.000 0.257 63 Q C -2.324 173.661 176.000 -0.025 0.000 0.941 63 Q CA -1.830 53.906 55.803 -0.112 0.000 0.912 63 Q CB 1.699 30.378 28.738 -0.100 0.000 1.192 63 Q HN 0.424 nan 8.270 nan 0.000 0.410 64 P HA 0.187 nan 4.420 nan 0.000 0.272 64 P C -2.390 174.917 177.300 0.011 0.000 1.223 64 P CA -1.137 61.968 63.100 0.008 0.000 0.784 64 P CB -0.043 31.662 31.700 0.007 0.000 0.923 65 P HA 0.342 nan 4.420 nan 0.000 0.282 65 P C -1.347 175.830 177.300 -0.204 0.000 1.249 65 P CA -0.209 62.825 63.100 -0.109 0.000 0.806 65 P CB 0.628 32.261 31.700 -0.111 0.000 0.984 66 F N 2.643 122.338 119.950 -0.426 0.000 2.507 66 F HA 0.408 4.935 4.527 -0.000 0.000 0.325 66 F C -0.559 174.960 175.800 -0.467 0.000 1.116 66 F CA -0.526 57.266 58.000 -0.347 0.000 0.930 66 F CB 1.422 40.356 39.000 -0.110 0.000 1.146 66 F HN 0.288 nan 8.300 nan 0.000 0.447 67 H N 5.360 123.999 119.070 -0.718 0.000 2.547 67 H HA 0.595 5.151 4.556 -0.000 0.000 0.342 67 H C -0.493 174.490 175.328 -0.575 0.000 1.048 67 H CA -0.627 55.146 56.048 -0.460 0.000 1.204 67 H CB 1.294 30.916 29.762 -0.233 0.000 1.493 67 H HN 0.938 nan 8.280 nan 0.000 0.511 68 C N 0.618 119.816 119.300 -0.170 0.000 3.340 68 C HA 0.440 4.900 4.460 -0.000 0.000 0.333 68 C C 1.234 176.187 174.990 -0.062 0.000 1.464 68 C CA -0.684 58.290 59.018 -0.074 0.000 1.337 68 C CB 2.099 29.895 27.740 0.093 0.000 1.740 68 C HN 0.902 nan 8.230 nan 0.000 0.450 69 E N -1.022 119.120 120.200 -0.096 0.000 2.244 69 E HA 0.292 4.642 4.350 -0.000 0.000 0.196 69 E C 0.751 177.023 176.600 -0.548 0.000 0.939 69 E CA 0.835 57.002 56.400 -0.390 0.000 0.884 69 E CB 0.205 29.590 29.700 -0.525 0.000 0.850 69 E HN 0.740 nan 8.360 nan 0.000 0.481 70 F N -1.887 118.103 119.950 0.066 0.000 2.784 70 F HA 0.358 4.884 4.527 -0.000 0.000 0.316 70 F C 1.611 177.450 175.800 0.065 0.000 1.026 70 F CA 0.437 58.468 58.000 0.052 0.000 1.188 70 F CB 0.924 39.944 39.000 0.033 0.000 0.999 70 F HN 0.185 nan 8.300 nan 0.000 0.605 71 G N 0.549 109.520 108.800 0.285 0.000 2.990 71 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.225 71 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.225 71 G C 1.541 176.604 174.900 0.273 0.000 1.304 71 G CA 0.777 46.035 45.100 0.262 0.000 0.816 71 G HN 0.142 nan 8.290 nan 0.000 0.528 72 K N 1.393 121.908 120.400 0.192 0.000 2.366 72 K HA 0.082 4.402 4.320 -0.000 0.000 0.198 72 K C 2.682 179.344 176.600 0.103 0.000 1.044 72 K CA 1.718 58.083 56.287 0.131 0.000 0.973 72 K CB -0.607 31.940 32.500 0.078 0.000 0.767 72 K HN 0.752 nan 8.250 nan 0.000 0.475 73 T N -0.837 113.779 114.554 0.103 0.000 3.007 73 T HA 0.052 4.402 4.350 -0.000 0.000 0.270 73 T C 1.161 175.895 174.700 0.056 0.000 1.107 73 T CA 0.336 62.468 62.100 0.054 0.000 1.118 73 T CB -0.191 68.706 68.868 0.048 0.000 0.889 73 T HN -0.021 nan 8.240 nan 0.000 0.506 74 I N 1.770 122.397 120.570 0.094 0.000 2.342 74 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 74 I C 0.243 176.328 176.117 -0.053 0.000 1.010 74 I CA -0.787 60.512 61.300 -0.000 0.000 1.308 74 I CB 1.050 39.039 38.000 -0.018 0.000 1.400 74 I HN -0.059 nan 8.210 nan 0.000 0.488 75 R N 6.772 127.216 120.500 -0.093 0.000 2.621 75 R HA 0.763 5.103 4.340 -0.000 0.000 0.292 75 R C -1.228 175.000 176.300 -0.120 0.000 0.969 75 R CA -0.753 55.312 56.100 -0.057 0.000 0.887 75 R CB 2.491 32.791 30.300 -0.000 0.000 1.180 75 R HN 0.524 nan 8.270 nan 0.000 0.450 76 I N 1.292 121.802 120.570 -0.100 0.000 2.499 76 I HA 0.348 4.518 4.170 -0.000 0.000 0.288 76 I C 0.714 176.828 176.117 -0.005 0.000 1.048 76 I CA -0.684 60.527 61.300 -0.148 0.000 1.062 76 I CB 2.261 40.051 38.000 -0.350 0.000 1.238 76 I HN 0.732 nan 8.210 nan 0.000 0.426 77 G N 3.928 112.724 108.800 -0.008 0.000 2.485 77 G HA2 0.198 4.158 3.960 -0.000 0.000 0.260 77 G HA3 0.198 4.158 3.960 -0.000 0.000 0.260 77 G C -0.524 174.362 174.900 -0.023 0.000 1.459 77 G CA -0.279 44.836 45.100 0.025 0.000 1.060 77 G HN 0.516 nan 8.290 nan 0.000 0.546 78 D N -0.510 119.854 120.400 -0.060 0.000 2.253 78 D HA 0.277 4.917 4.640 -0.000 0.000 0.249 78 D C 0.138 176.277 176.300 -0.269 0.000 1.049 78 D CA -0.173 53.709 54.000 -0.197 0.000 0.929 78 D CB 0.457 41.147 40.800 -0.184 0.000 1.176 78 D HN 0.468 nan 8.370 nan 0.000 0.437 79 H N -0.721 118.249 119.070 -0.167 0.000 2.626 79 H HA -0.153 4.403 4.556 -0.000 0.000 0.317 79 H C -0.415 174.846 175.328 -0.111 0.000 1.140 79 H CA 0.782 56.718 56.048 -0.186 0.000 1.134 79 H CB -1.914 27.639 29.762 -0.350 0.000 1.486 79 H HN 0.119 nan 8.280 nan 0.000 0.417 80 T N 1.014 115.575 114.554 0.010 0.000 2.824 80 T HA 0.483 4.833 4.350 -0.000 0.000 0.282 80 T C -0.399 174.362 174.700 0.102 0.000 0.993 80 T CA -0.602 61.533 62.100 0.058 0.000 0.967 80 T CB 1.477 70.342 68.868 -0.005 0.000 0.960 80 T HN 0.279 nan 8.240 nan 0.000 0.441 81 F N 4.323 124.273 119.950 0.000 0.000 2.493 81 F HA 0.721 5.248 4.527 -0.000 0.000 0.329 81 F C -1.250 174.563 175.800 0.022 0.000 1.126 81 F CA -1.038 56.963 58.000 0.002 0.000 0.937 81 F CB 0.760 39.763 39.000 0.004 0.000 1.146 81 F HN 0.427 nan 8.300 nan 0.000 0.442 82 I N 6.212 126.401 120.570 -0.636 0.000 2.410 82 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 82 I C -0.144 175.633 176.117 -0.567 0.000 1.009 82 I CA -0.757 60.322 61.300 -0.369 0.000 1.111 82 I CB 1.214 39.078 38.000 -0.225 0.000 1.262 82 I HN 0.607 nan 8.210 nan 0.000 0.443 86 V N 0.928 120.903 119.914 0.101 0.000 2.715 86 V HA 0.398 4.518 4.120 -0.000 0.000 0.299 86 V C 0.694 176.762 176.094 -0.043 0.000 1.054 86 V CA -0.109 62.259 62.300 0.114 0.000 1.077 86 V CB 1.377 33.352 31.823 0.255 0.000 0.972 86 V HN -0.046 nan 8.190 nan 0.000 0.484 90 D N 0.567 121.130 120.400 0.273 0.000 2.772 90 D HA 0.135 4.775 4.640 -0.000 0.000 0.272 90 D C 1.323 177.801 176.300 0.296 0.000 1.314 90 D CA 0.030 54.188 54.000 0.264 0.000 0.835 90 D CB 0.929 41.878 40.800 0.248 0.000 1.080 90 D HN 0.503 nan 8.370 nan 0.000 0.482 91 G N -0.079 108.891 108.800 0.283 0.000 2.470 91 G HA2 0.149 4.109 3.960 -0.000 0.000 0.220 91 G HA3 0.149 4.109 3.960 -0.000 0.000 0.220 91 G C 0.657 175.474 174.900 -0.139 0.000 1.121 91 G CA 0.628 45.726 45.100 -0.002 0.000 0.766 91 G HN 0.603 nan 8.290 nan 0.000 0.553 92 A N -0.454 122.358 122.820 -0.014 0.000 2.354 92 A HA 0.792 5.112 4.320 -0.000 0.000 0.321 92 A C -2.807 174.779 177.584 0.002 0.000 1.125 92 A CA -1.665 50.352 52.037 -0.033 0.000 0.799 92 A CB 1.328 20.324 19.000 -0.006 0.000 1.293 92 A HN 0.012 nan 8.150 nan 0.000 0.452 93 P HA 0.276 nan 4.420 nan 0.000 0.266 93 P C -0.997 176.312 177.300 0.015 0.000 1.195 93 P CA 0.596 63.695 63.100 -0.002 0.000 0.768 93 P CB 0.287 31.978 31.700 -0.014 0.000 0.838 94 I N 2.311 122.883 120.570 0.004 0.000 2.439 94 I HA 0.233 4.403 4.170 -0.000 0.000 0.283 94 I C -0.281 175.807 176.117 -0.050 0.000 1.023 94 I CA -0.293 60.998 61.300 -0.015 0.000 1.100 94 I CB 1.778 39.751 38.000 -0.045 0.000 1.238 94 I HN 0.143 nan 8.210 nan 0.000 0.445 95 T N 6.980 121.516 114.554 -0.031 0.000 2.779 95 T HA 0.669 5.019 4.350 -0.000 0.000 0.280 95 T C -0.225 174.454 174.700 -0.035 0.000 0.987 95 T CA -0.362 61.715 62.100 -0.038 0.000 0.966 95 T CB 1.537 70.393 68.868 -0.021 0.000 0.933 95 T HN 0.273 nan 8.240 nan 0.000 0.442 96 I N 1.902 122.437 120.570 -0.059 0.000 2.545 96 I HA 0.565 4.735 4.170 -0.000 0.000 0.292 96 I C 0.887 176.991 176.117 -0.021 0.000 1.040 96 I CA -0.874 60.402 61.300 -0.041 0.000 1.068 96 I CB 2.197 40.137 38.000 -0.101 0.000 1.251 96 I HN 0.756 nan 8.210 nan 0.000 0.424 97 G N 3.354 112.163 108.800 0.015 0.000 2.543 97 G HA2 0.289 4.249 3.960 -0.000 0.000 0.267 97 G HA3 0.289 4.249 3.960 -0.000 0.000 0.267 97 G C -0.820 174.098 174.900 0.031 0.000 1.406 97 G CA -0.308 44.808 45.100 0.027 0.000 1.048 97 G HN 0.489 nan 8.290 nan 0.000 0.548 98 D N -0.990 119.439 120.400 0.048 0.000 2.264 98 D HA 0.386 5.026 4.640 -0.000 0.000 0.249 98 D C -0.017 176.345 176.300 0.103 0.000 1.070 98 D CA 0.206 54.214 54.000 0.013 0.000 0.912 98 D CB 0.552 41.366 40.800 0.024 0.000 1.193 98 D HN 0.579 nan 8.370 nan 0.000 0.427 99 H N -1.564 117.580 119.070 0.123 0.000 2.791 99 H HA -0.131 4.425 4.556 -0.000 0.000 0.302 99 H C -0.660 174.727 175.328 0.098 0.000 1.198 99 H CA -0.054 56.058 56.048 0.107 0.000 1.145 99 H CB -1.332 28.475 29.762 0.075 0.000 1.385 99 H HN -0.005 nan 8.280 nan 0.000 0.409 100 V N 1.476 121.498 119.914 0.180 0.000 2.481 100 V HA 0.378 4.498 4.120 -0.000 0.000 0.286 100 V C 0.590 176.804 176.094 0.200 0.000 1.042 100 V CA -0.572 61.834 62.300 0.178 0.000 0.928 100 V CB 1.742 33.646 31.823 0.135 0.000 0.986 100 V HN 0.202 nan 8.190 nan 0.000 0.462 101 L N 5.996 127.365 121.223 0.243 0.000 2.333 101 L HA 0.652 4.992 4.340 -0.000 0.000 0.280 101 L C -0.740 176.358 176.870 0.380 0.000 1.004 101 L CA -0.303 54.711 54.840 0.289 0.000 0.820 101 L CB 1.687 43.822 42.059 0.128 0.000 1.247 101 L HN 0.435 nan 8.230 nan 0.000 0.416 102 I N 2.133 122.914 120.570 0.353 0.000 2.418 102 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 102 I C 0.748 177.060 176.117 0.325 0.000 1.008 102 I CA -0.341 61.156 61.300 0.330 0.000 1.104 102 I CB 1.971 40.150 38.000 0.299 0.000 1.264 102 I HN 0.684 nan 8.210 nan 0.000 0.438 103 G N 6.151 115.142 108.800 0.317 0.000 2.599 103 G HA2 0.438 4.398 3.960 -0.000 0.000 0.264 103 G HA3 0.438 4.398 3.960 -0.000 0.000 0.264 103 G C -2.734 172.291 174.900 0.209 0.000 1.200 103 G CA -1.241 44.032 45.100 0.289 0.000 0.896 103 G HN 0.276 nan 8.290 nan 0.000 0.536 104 P HA 0.128 nan 4.420 nan 0.000 0.266 104 P C 0.340 177.706 177.300 0.111 0.000 1.195 104 P CA 0.469 63.655 63.100 0.143 0.000 0.768 104 P CB 0.920 32.699 31.700 0.131 0.000 0.838 105 S N -0.928 114.835 115.700 0.105 0.000 3.380 105 S HA -0.152 4.318 4.470 -0.000 0.000 0.300 105 S C 0.492 175.127 174.600 0.057 0.000 1.255 105 S CA 1.259 59.509 58.200 0.083 0.000 0.963 105 S CB -2.540 60.700 63.200 0.067 0.000 1.106 105 S HN 0.631 nan 8.310 nan 0.000 0.629 106 T N 3.291 117.889 114.554 0.073 0.000 2.919 106 T HA 0.337 4.687 4.350 -0.000 0.000 0.302 106 T C 0.272 174.970 174.700 -0.002 0.000 1.031 106 T CA -0.131 61.968 62.100 -0.000 0.000 1.127 106 T CB 0.563 69.442 68.868 0.017 0.000 0.952 106 T HN 0.169 nan 8.240 nan 0.000 0.540 107 Q N 1.961 121.635 119.800 -0.211 0.000 2.312 107 Q HA 0.467 4.807 4.340 -0.000 0.000 0.263 107 Q C -1.183 174.487 176.000 -0.550 0.000 0.995 107 Q CA -0.342 55.285 55.803 -0.294 0.000 0.853 107 Q CB 1.902 30.320 28.738 -0.533 0.000 1.300 107 Q HN 0.609 nan 8.270 nan 0.000 0.448 108 F N 1.943 121.714 119.950 -0.299 0.000 2.477 108 F HA 0.340 4.867 4.527 -0.000 0.000 0.335 108 F C -0.630 175.150 175.800 -0.033 0.000 1.130 108 F CA -0.847 57.038 58.000 -0.192 0.000 0.948 108 F CB 1.209 40.190 39.000 -0.032 0.000 1.154 108 F HN 0.353 nan 8.300 nan 0.000 0.439 109 Y N 1.597 121.980 120.300 0.139 0.000 2.863 109 Y HA 0.165 4.715 4.550 -0.000 0.000 0.348 109 Y C 1.432 177.381 175.900 0.081 0.000 1.028 109 Y CA -1.798 56.356 58.100 0.090 0.000 1.213 109 Y CB 0.472 38.955 38.460 0.038 0.000 1.120 109 Y HN 0.661 nan 8.280 nan 0.000 0.598 110 T N -1.702 112.999 114.554 0.246 0.000 2.977 110 T HA 0.130 4.480 4.350 -0.000 0.000 0.271 110 T C 0.900 175.669 174.700 0.114 0.000 1.105 110 T CA 0.646 62.840 62.100 0.156 0.000 1.116 110 T CB 0.009 68.954 68.868 0.129 0.000 0.878 110 T HN 0.438 nan 8.240 nan 0.000 0.509 111 A N 0.179 123.069 122.820 0.116 0.000 2.304 111 A HA 0.743 5.063 4.320 -0.000 0.000 0.301 111 A C 0.179 177.712 177.584 -0.084 0.000 1.132 111 A CA -0.581 51.467 52.037 0.018 0.000 0.819 111 A CB 1.173 20.185 19.000 0.021 0.000 1.094 111 A HN 0.371 nan 8.150 nan 0.000 0.492 112 S N -0.478 115.086 115.700 -0.227 0.000 2.611 112 S HA 0.636 5.106 4.470 -0.000 0.000 0.268 112 S C -1.434 172.867 174.600 -0.499 0.000 1.156 112 S CA -0.696 57.336 58.200 -0.280 0.000 0.817 112 S CB 0.973 64.128 63.200 -0.075 0.000 1.122 112 S HN 0.820 nan 8.310 nan 0.000 0.466 113 H N 0.034 119.114 119.070 0.017 0.000 2.907 113 H HA 0.491 5.047 4.556 -0.000 0.000 0.361 113 H C -0.304 175.045 175.328 0.035 0.000 1.194 113 H CA -0.634 55.432 56.048 0.030 0.000 1.152 113 H CB 1.490 31.266 29.762 0.024 0.000 1.867 113 H HN 0.555 nan 8.280 nan 0.000 0.561 114 S N 0.242 116.055 115.700 0.189 0.000 2.576 114 S HA 0.101 4.571 4.470 -0.000 0.000 0.276 114 S C 1.494 176.157 174.600 0.104 0.000 1.339 114 S CA -0.652 57.618 58.200 0.117 0.000 1.039 114 S CB 0.243 63.502 63.200 0.098 0.000 0.902 114 S HN 0.510 nan 8.310 nan 0.000 0.516 115 L N 1.646 122.916 121.223 0.078 0.000 2.141 115 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 115 L C 0.974 177.892 176.870 0.081 0.000 1.094 115 L CA 0.740 55.623 54.840 0.073 0.000 0.763 115 L CB -0.420 41.673 42.059 0.058 0.000 0.908 115 L HN 0.673 nan 8.230 nan 0.000 0.437 116 D N -0.058 120.375 120.400 0.055 0.000 2.342 116 D HA -0.097 4.543 4.640 -0.000 0.000 0.260 116 D C 1.093 177.384 176.300 -0.015 0.000 1.278 116 D CA -0.153 53.857 54.000 0.018 0.000 0.910 116 D CB 0.650 41.427 40.800 -0.038 0.000 1.079 116 D HN 0.248 nan 8.370 nan 0.000 0.496 117 Y N 3.472 123.782 120.300 0.017 0.000 2.298 117 Y HA -0.160 4.390 4.550 -0.000 0.000 0.287 117 Y C 1.929 177.837 175.900 0.013 0.000 1.164 117 Y CA 0.963 59.070 58.100 0.011 0.000 1.229 117 Y CB -0.326 38.137 38.460 0.005 0.000 0.977 117 Y HN 0.293 nan 8.280 nan 0.000 0.538 118 R N 0.613 120.531 120.500 -0.971 0.000 2.148 118 R HA 0.026 4.366 4.340 -0.000 0.000 0.227 118 R C 1.738 177.883 176.300 -0.258 0.000 1.103 118 R CA 1.182 56.883 56.100 -0.666 0.000 0.983 118 R CB -0.093 29.848 30.300 -0.599 0.000 0.874 118 R HN 0.385 nan 8.270 nan 0.000 0.451 119 R N -0.760 119.641 120.500 -0.166 0.000 2.359 119 R HA 0.162 4.502 4.340 -0.000 0.000 0.231 119 R C 0.991 177.299 176.300 0.013 0.000 0.913 119 R CA 0.098 56.161 56.100 -0.062 0.000 1.075 119 R CB 0.468 30.754 30.300 -0.023 0.000 1.087 119 R HN 0.057 nan 8.270 nan 0.000 0.515 120 R N -0.204 120.311 120.500 0.026 0.000 2.437 120 R HA 0.114 4.454 4.340 -0.000 0.000 0.257 120 R C 1.182 177.553 176.300 0.118 0.000 0.927 120 R CA 0.035 56.183 56.100 0.080 0.000 1.078 120 R CB 0.581 30.911 30.300 0.051 0.000 1.161 120 R HN 0.230 nan 8.270 nan 0.000 0.529 121 Q N -0.095 119.743 119.800 0.062 0.000 2.378 121 Q HA 0.091 4.431 4.340 -0.000 0.000 0.205 121 Q C 1.075 177.057 176.000 -0.029 0.000 0.954 121 Q CA 0.863 56.699 55.803 0.054 0.000 0.901 121 Q CB 0.559 29.312 28.738 0.025 0.000 0.981 121 Q HN 0.166 nan 8.270 nan 0.000 0.483 122 A N -0.636 122.159 122.820 -0.042 0.000 2.507 122 A HA 0.087 4.407 4.320 -0.000 0.000 0.270 122 A C -0.742 176.836 177.584 -0.011 0.000 1.318 122 A CA -0.526 51.424 52.037 -0.145 0.000 0.924 122 A CB -0.238 18.688 19.000 -0.125 0.000 1.061 122 A HN 0.480 nan 8.150 nan 0.000 0.516 123 W N -0.007 121.276 121.300 -0.028 0.000 4.849 123 W HA -0.187 4.473 4.660 -0.000 0.000 0.358 123 W C -0.294 176.249 176.519 0.040 0.000 1.331 123 W CA 0.545 57.890 57.345 -0.000 0.000 0.844 123 W CB -2.569 26.896 29.460 0.007 0.000 2.434 123 W HN 0.568 nan 8.180 nan 0.000 1.458 124 E N -0.107 120.223 120.200 0.216 0.000 2.502 124 E HA 0.303 4.653 4.350 -0.000 0.000 0.261 124 E C 0.784 177.533 176.600 0.248 0.000 0.974 124 E CA 0.964 57.466 56.400 0.170 0.000 0.936 124 E CB 0.339 30.125 29.700 0.143 0.000 0.926 124 E HN -0.014 nan 8.360 nan 0.000 0.459 125 T N 3.201 117.781 114.554 0.043 0.000 2.921 125 T HA 0.492 4.842 4.350 -0.000 0.000 0.297 125 T C -0.291 174.363 174.700 -0.077 0.000 1.013 125 T CA -0.802 61.252 62.100 -0.077 0.000 0.990 125 T CB 0.501 69.333 68.868 -0.060 0.000 1.023 125 T HN 0.470 nan 8.240 nan 0.000 0.447 126 I N -0.302 120.213 120.570 -0.092 0.000 2.354 126 I HA 0.715 4.885 4.170 -0.000 0.000 0.292 126 I C -0.755 175.375 176.117 0.023 0.000 0.989 126 I CA -0.688 60.580 61.300 -0.053 0.000 1.188 126 I CB 0.748 38.679 38.000 -0.114 0.000 1.342 126 I HN 0.503 nan 8.210 nan 0.000 0.457 127 C N 5.902 125.254 119.300 0.086 0.000 2.319 127 C HA 0.552 5.012 4.460 -0.000 0.000 0.335 127 C C 0.284 175.289 174.990 0.024 0.000 1.274 127 C CA -0.433 58.620 59.018 0.059 0.000 1.806 127 C CB 0.683 28.458 27.740 0.059 0.000 2.329 127 C HN 0.773 nan 8.230 nan 0.000 0.524 128 K N 3.864 124.283 120.400 0.031 0.000 2.316 128 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 128 K C -2.640 173.983 176.600 0.038 0.000 0.934 128 K CA -1.319 54.984 56.287 0.025 0.000 0.802 128 K CB 2.029 34.542 32.500 0.023 0.000 1.171 128 K HN 0.387 nan 8.250 nan 0.000 0.426 129 P HA 0.133 nan 4.420 nan 0.000 0.272 129 P C -0.649 176.684 177.300 0.055 0.000 1.223 129 P CA 0.055 63.176 63.100 0.035 0.000 0.784 129 P CB 0.707 32.417 31.700 0.017 0.000 0.923 130 I N 1.229 121.843 120.570 0.073 0.000 2.433 130 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 130 I C -0.334 175.830 176.117 0.078 0.000 1.001 130 I CA -1.033 60.326 61.300 0.098 0.000 1.119 130 I CB 2.154 40.265 38.000 0.186 0.000 1.289 130 I HN -0.035 nan 8.210 nan 0.000 0.438 131 V N 6.841 126.799 119.914 0.073 0.000 2.444 131 V HA 0.448 4.568 4.120 -0.000 0.000 0.294 131 V C -0.323 175.816 176.094 0.075 0.000 1.022 131 V CA -0.579 61.755 62.300 0.057 0.000 0.850 131 V CB 1.796 33.641 31.823 0.036 0.000 0.992 131 V HN 0.371 nan 8.190 nan 0.000 0.426 132 I N 3.961 124.579 120.570 0.080 0.000 2.378 132 I HA 0.514 4.684 4.170 -0.000 0.000 0.291 132 I C 0.504 176.663 176.117 0.070 0.000 0.992 132 I CA -0.685 60.671 61.300 0.094 0.000 1.154 132 I CB 1.520 39.600 38.000 0.134 0.000 1.315 132 I HN 0.659 nan 8.210 nan 0.000 0.448 133 E N 3.618 123.859 120.200 0.069 0.000 2.322 133 E HA 0.197 4.547 4.350 -0.000 0.000 0.257 133 E C -0.697 175.951 176.600 0.080 0.000 1.155 133 E CA -0.860 55.577 56.400 0.062 0.000 0.936 133 E CB 0.867 30.599 29.700 0.052 0.000 1.130 133 E HN 0.407 nan 8.360 nan 0.000 0.465 134 D N 1.619 122.068 120.400 0.082 0.000 2.506 134 D HA -0.071 4.569 4.640 -0.000 0.000 0.234 134 D C -0.029 176.347 176.300 0.127 0.000 1.143 134 D CA 0.949 55.018 54.000 0.115 0.000 0.871 134 D CB 0.251 41.123 40.800 0.121 0.000 1.190 134 D HN 0.427 nan 8.370 nan 0.000 0.459 135 D N -0.654 119.847 120.400 0.169 0.000 3.090 135 D HA -0.157 4.483 4.640 -0.000 0.000 0.215 135 D C -0.317 176.070 176.300 0.144 0.000 1.140 135 D CA 0.366 54.455 54.000 0.147 0.000 0.937 135 D CB -1.047 39.804 40.800 0.086 0.000 1.108 135 D HN 0.108 nan 8.370 nan 0.000 0.420 136 V N 0.438 120.448 119.914 0.160 0.000 2.732 136 V HA 0.320 4.440 4.120 -0.000 0.000 0.297 136 V C 0.224 176.482 176.094 0.274 0.000 1.060 136 V CA -0.284 62.122 62.300 0.177 0.000 1.038 136 V CB 1.565 33.474 31.823 0.144 0.000 1.003 136 V HN 0.239 nan 8.190 nan 0.000 0.481 137 W N 6.782 128.118 121.300 0.059 0.000 2.393 137 W HA 0.634 5.294 4.660 -0.000 0.000 0.315 137 W C -1.061 175.490 176.519 0.054 0.000 1.009 137 W CA -1.765 55.618 57.345 0.063 0.000 1.313 137 W CB 0.654 30.141 29.460 0.046 0.000 1.269 137 W HN 0.370 nan 8.180 nan 0.000 0.420 138 I N 6.547 127.267 120.570 0.250 0.000 2.336 138 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 138 I C 1.339 177.461 176.117 0.007 0.000 0.991 138 I CA -0.504 60.802 61.300 0.009 0.000 1.227 138 I CB 0.939 38.983 38.000 0.075 0.000 1.366 138 I HN 0.561 nan 8.210 nan 0.000 0.466 139 G N 3.963 112.627 108.800 -0.226 0.000 2.631 139 G HA2 0.391 4.351 3.960 -0.000 0.000 0.271 139 G HA3 0.391 4.351 3.960 -0.000 0.000 0.271 139 G C 0.270 175.189 174.900 0.033 0.000 1.302 139 G CA -0.394 44.638 45.100 -0.114 0.000 1.002 139 G HN 0.748 nan 8.290 nan 0.000 0.519 140 G N -1.722 107.117 108.800 0.066 0.000 2.467 140 G HA2 0.331 4.291 3.960 -0.000 0.000 0.257 140 G HA3 0.331 4.291 3.960 -0.000 0.000 0.257 140 G C 0.459 175.369 174.900 0.017 0.000 1.227 140 G CA 0.336 45.479 45.100 0.072 0.000 0.835 140 G HN 1.009 nan 8.290 nan 0.000 0.556 141 N N -0.979 117.731 118.700 0.018 0.000 2.725 141 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 141 N C -0.002 175.475 175.510 -0.055 0.000 1.103 141 N CA 0.770 53.815 53.050 -0.009 0.000 0.707 141 N CB -0.878 37.611 38.487 0.004 0.000 1.043 141 N HN 0.371 nan 8.380 nan 0.000 0.553 142 V N 0.190 120.047 119.914 -0.095 0.000 2.644 142 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 142 V C 0.676 176.626 176.094 -0.240 0.000 1.053 142 V CA -0.676 61.531 62.300 -0.156 0.000 0.987 142 V CB 1.880 33.594 31.823 -0.181 0.000 1.006 142 V HN -0.003 nan 8.190 nan 0.000 0.472 143 V N 5.421 125.191 119.914 -0.241 0.000 2.398 143 V HA 0.414 4.534 4.120 -0.000 0.000 0.286 143 V C -0.206 175.665 176.094 -0.372 0.000 1.026 143 V CA -0.508 61.577 62.300 -0.357 0.000 0.868 143 V CB 1.503 33.195 31.823 -0.219 0.000 0.982 143 V HN 0.536 nan 8.190 nan 0.000 0.443 144 I N 4.677 124.925 120.570 -0.536 0.000 2.328 144 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 144 I C 0.438 176.413 176.117 -0.237 0.000 1.012 144 I CA -0.305 60.765 61.300 -0.384 0.000 1.195 144 I CB 0.677 38.374 38.000 -0.505 0.000 1.350 144 I HN 0.625 nan 8.210 nan 0.000 0.464 145 N N 4.150 122.798 118.700 -0.087 0.000 2.327 145 N HA 0.193 4.933 4.740 -0.000 0.000 0.257 145 N C 0.224 175.769 175.510 0.059 0.000 1.281 145 N CA -0.540 52.534 53.050 0.041 0.000 0.942 145 N CB 0.562 39.086 38.487 0.061 0.000 1.199 145 N HN 0.589 nan 8.380 nan 0.000 0.532 146 Q N -0.473 119.379 119.800 0.087 0.000 2.394 146 Q HA 0.261 4.601 4.340 -0.000 0.000 0.248 146 Q C 0.541 176.572 176.000 0.051 0.000 0.992 146 Q CA -0.105 55.745 55.803 0.079 0.000 0.888 146 Q CB 0.764 29.543 28.738 0.068 0.000 1.257 146 Q HN 0.781 nan 8.270 nan 0.000 0.462 147 G N 0.713 109.543 108.800 0.048 0.000 2.168 147 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.263 147 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.263 147 G C -0.002 174.917 174.900 0.032 0.000 0.977 147 G CA 0.163 45.283 45.100 0.034 0.000 0.659 147 G HN 0.550 nan 8.290 nan 0.000 0.533 148 V N 0.808 120.744 119.914 0.038 0.000 2.607 148 V HA 0.634 4.754 4.120 -0.000 0.000 0.289 148 V C 0.685 176.802 176.094 0.038 0.000 1.053 148 V CA 0.342 62.659 62.300 0.029 0.000 0.996 148 V CB 1.724 33.557 31.823 0.016 0.000 0.995 148 V HN 0.273 nan 8.190 nan 0.000 0.476 149 T N 5.633 120.204 114.554 0.029 0.000 2.812 149 T HA 0.542 4.892 4.350 -0.000 0.000 0.282 149 T C -0.541 174.177 174.700 0.029 0.000 0.990 149 T CA -0.299 61.821 62.100 0.033 0.000 0.960 149 T CB 0.939 69.823 68.868 0.026 0.000 0.948 149 T HN 0.276 nan 8.240 nan 0.000 0.438 150 I N 3.240 123.834 120.570 0.040 0.000 2.312 150 I HA 0.347 4.517 4.170 -0.000 0.000 0.290 150 I C 1.274 177.415 176.117 0.039 0.000 1.008 150 I CA -0.693 60.627 61.300 0.034 0.000 1.226 150 I CB 0.517 38.544 38.000 0.045 0.000 1.371 150 I HN 0.715 nan 8.210 nan 0.000 0.468 151 G N 4.593 113.411 108.800 0.029 0.000 2.630 151 G HA2 0.325 4.285 3.960 -0.000 0.000 0.236 151 G HA3 0.325 4.285 3.960 -0.000 0.000 0.236 151 G C 0.388 175.314 174.900 0.042 0.000 1.248 151 G CA -0.239 44.880 45.100 0.031 0.000 0.844 151 G HN 0.857 nan 8.290 nan 0.000 0.588 152 A N 0.966 123.812 122.820 0.043 0.000 2.555 152 A HA 0.352 4.672 4.320 -0.000 0.000 0.233 152 A C 1.391 179.006 177.584 0.052 0.000 1.060 152 A CA 0.799 52.867 52.037 0.052 0.000 0.759 152 A CB -0.185 18.843 19.000 0.046 0.000 0.995 152 A HN 1.180 nan 8.150 nan 0.000 0.506 153 R N -0.202 120.338 120.500 0.066 0.000 3.875 153 R HA -0.142 4.198 4.340 -0.000 0.000 0.321 153 R C 0.070 176.410 176.300 0.066 0.000 1.196 153 R CA 0.900 57.039 56.100 0.066 0.000 0.868 153 R CB -2.469 27.858 30.300 0.044 0.000 1.333 153 R HN 0.614 nan 8.270 nan 0.000 0.522 154 S N -0.559 115.181 115.700 0.066 0.000 2.713 154 S HA 0.698 5.168 4.470 -0.000 0.000 0.283 154 S C 0.064 174.698 174.600 0.056 0.000 1.161 154 S CA -0.718 57.511 58.200 0.049 0.000 0.999 154 S CB 2.413 65.628 63.200 0.025 0.000 1.039 154 S HN 0.079 nan 8.310 nan 0.000 0.548 155 V N 1.862 121.774 119.914 -0.002 0.000 2.638 155 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 155 V C -0.882 175.110 176.094 -0.169 0.000 1.052 155 V CA -0.691 61.555 62.300 -0.090 0.000 0.885 155 V CB 1.829 33.585 31.823 -0.112 0.000 0.999 155 V HN 0.636 nan 8.190 nan 0.000 0.424 156 V N 3.916 123.681 119.914 -0.249 0.000 2.357 156 V HA 0.689 4.809 4.120 -0.000 0.000 0.284 156 V C 0.708 176.607 176.094 -0.325 0.000 1.018 156 V CA -0.562 61.600 62.300 -0.229 0.000 0.841 156 V CB 1.398 33.120 31.823 -0.169 0.000 0.991 156 V HN 1.037 nan 8.190 nan 0.000 0.437 157 A N 4.180 126.841 122.820 -0.264 0.000 2.448 157 A HA 0.650 4.970 4.320 -0.000 0.000 0.239 157 A C 0.971 178.435 177.584 -0.199 0.000 1.080 157 A CA 0.352 52.235 52.037 -0.258 0.000 0.779 157 A CB 0.188 19.085 19.000 -0.171 0.000 1.026 157 A HN 1.517 nan 8.150 nan 0.000 0.499 158 A N 0.962 123.683 122.820 -0.165 0.000 2.565 158 A HA 0.337 4.657 4.320 -0.000 0.000 0.237 158 A C 1.013 178.551 177.584 -0.077 0.000 1.053 158 A CA 0.964 52.943 52.037 -0.097 0.000 0.755 158 A CB -0.719 18.250 19.000 -0.052 0.000 0.980 158 A HN 2.047 nan 8.150 nan 0.000 0.506 159 N N 0.270 118.930 118.700 -0.066 0.000 2.800 159 N HA -0.169 4.571 4.740 -0.000 0.000 0.250 159 N C -0.074 175.398 175.510 -0.065 0.000 1.078 159 N CA 1.164 54.181 53.050 -0.054 0.000 0.804 159 N CB -1.722 36.745 38.487 -0.034 0.000 1.135 159 N HN 0.696 nan 8.380 nan 0.000 0.565 160 S N -0.516 115.131 115.700 -0.087 0.000 2.579 160 S HA 0.343 4.813 4.470 -0.000 0.000 0.275 160 S C 0.256 174.801 174.600 -0.092 0.000 1.345 160 S CA -0.314 57.833 58.200 -0.088 0.000 1.031 160 S CB 1.739 64.875 63.200 -0.107 0.000 0.892 160 S HN 0.177 nan 8.310 nan 0.000 0.529 161 V N 3.539 123.410 119.914 -0.072 0.000 2.334 161 V HA 0.260 4.380 4.120 -0.000 0.000 0.281 161 V C -0.319 175.734 176.094 -0.068 0.000 1.016 161 V CA -0.615 61.642 62.300 -0.072 0.000 0.832 161 V CB 1.354 33.156 31.823 -0.035 0.000 0.999 161 V HN 0.674 nan 8.190 nan 0.000 0.439 162 V N 5.716 125.575 119.914 -0.093 0.000 2.385 162 V HA 0.331 4.451 4.120 -0.000 0.000 0.269 162 V C 0.757 176.822 176.094 -0.048 0.000 1.043 162 V CA -0.275 61.981 62.300 -0.074 0.000 0.906 162 V CB 1.161 32.928 31.823 -0.094 0.000 0.995 162 V HN 0.849 nan 8.190 nan 0.000 0.467 163 N N 3.012 121.697 118.700 -0.025 0.000 2.294 163 N HA 0.131 4.871 4.740 -0.000 0.000 0.186 163 N C 0.290 175.799 175.510 -0.002 0.000 1.107 163 N CA 0.226 53.272 53.050 -0.006 0.000 0.884 163 N CB 0.796 39.284 38.487 0.002 0.000 1.030 163 N HN 0.726 nan 8.380 nan 0.000 0.482 164 Q N -0.033 119.763 119.800 -0.008 0.000 2.451 164 Q HA 0.327 4.667 4.340 -0.000 0.000 0.281 164 Q C -1.320 174.677 176.000 -0.005 0.000 1.099 164 Q CA -0.903 54.898 55.803 -0.003 0.000 0.806 164 Q CB 1.529 30.265 28.738 -0.003 0.000 1.419 164 Q HN -0.051 nan 8.270 nan 0.000 0.427 165 D N 0.611 121.012 120.400 0.001 0.000 2.515 165 D HA 0.066 4.706 4.640 -0.000 0.000 0.232 165 D C -0.788 175.511 176.300 -0.002 0.000 1.157 165 D CA 0.479 54.481 54.000 0.003 0.000 0.871 165 D CB 0.579 41.383 40.800 0.007 0.000 1.200 165 D HN 0.084 nan 8.370 nan 0.000 0.466 166 V N 3.695 123.608 119.914 -0.001 0.000 2.495 166 V HA 0.324 4.444 4.120 -0.000 0.000 0.298 166 V C -2.088 174.008 176.094 0.003 0.000 1.031 166 V CA -1.646 60.651 62.300 -0.004 0.000 0.871 166 V CB 1.907 33.724 31.823 -0.010 0.000 0.988 166 V HN 0.441 nan 8.190 nan 0.000 0.432 167 P HA 0.254 nan 4.420 nan 0.000 0.272 167 P C -2.639 174.667 177.300 0.010 0.000 1.223 167 P CA -1.334 61.770 63.100 0.006 0.000 0.784 167 P CB 0.000 31.702 31.700 0.003 0.000 0.923 168 P HA -0.018 nan 4.420 nan 0.000 0.272 168 P C -0.322 176.989 177.300 0.018 0.000 1.230 168 P CA 0.342 63.454 63.100 0.021 0.000 0.788 168 P CB 0.260 31.973 31.700 0.021 0.000 0.949 169 D N -1.249 119.165 120.400 0.024 0.000 2.699 169 D HA -0.101 4.539 4.640 -0.000 0.000 0.239 169 D C -0.616 175.694 176.300 0.016 0.000 1.136 169 D CA 1.169 55.183 54.000 0.022 0.000 0.668 169 D CB -1.609 39.202 40.800 0.018 0.000 1.060 169 D HN 0.396 nan 8.370 nan 0.000 0.429 170 T N 0.380 114.942 114.554 0.013 0.000 2.916 170 T HA 0.489 4.839 4.350 -0.000 0.000 0.305 170 T C -0.500 174.194 174.700 -0.010 0.000 1.119 170 T CA -0.733 61.368 62.100 0.002 0.000 1.008 170 T CB 2.516 71.382 68.868 -0.002 0.000 1.129 170 T HN 0.099 nan 8.240 nan 0.000 0.480 171 L N 4.424 125.634 121.223 -0.020 0.000 2.272 171 L HA 0.780 5.120 4.340 -0.000 0.000 0.289 171 L C -0.415 176.424 176.870 -0.052 0.000 1.032 171 L CA -0.412 54.400 54.840 -0.047 0.000 0.810 171 L CB 0.631 42.663 42.059 -0.045 0.000 1.205 171 L HN 0.597 nan 8.230 nan 0.000 0.422 172 V N 1.995 121.867 119.914 -0.070 0.000 3.046 172 V HA 1.116 5.236 4.120 -0.000 0.000 0.316 172 V C -0.115 175.926 176.094 -0.087 0.000 1.104 172 V CA -0.065 62.196 62.300 -0.065 0.000 1.006 172 V CB 1.418 33.208 31.823 -0.056 0.000 1.058 172 V HN 0.994 nan 8.190 nan 0.000 0.440 173 G N -0.831 107.924 108.800 -0.074 0.000 2.702 173 G HA2 0.853 4.813 3.960 -0.000 0.000 0.296 173 G HA3 0.853 4.813 3.960 -0.000 0.000 0.296 173 G C -0.302 174.562 174.900 -0.060 0.000 1.463 173 G CA 0.295 45.347 45.100 -0.080 0.000 0.890 173 G HN 2.342 nan 8.290 nan 0.000 0.534 174 G N -0.946 107.819 108.800 -0.059 0.000 2.384 174 G HA2 0.443 4.403 3.960 -0.000 0.000 0.668 174 G HA3 0.443 4.403 3.960 -0.000 0.000 0.668 174 G C -0.604 174.272 174.900 -0.040 0.000 1.280 174 G CA 0.008 45.082 45.100 -0.044 0.000 0.992 174 G HN 1.423 nan 8.290 nan 0.000 0.512 175 T N 3.019 117.556 114.554 -0.029 0.000 3.038 175 T HA 0.606 4.956 4.350 -0.000 0.000 0.344 175 T C -1.827 172.864 174.700 -0.015 0.000 1.054 175 T CA -0.415 61.671 62.100 -0.023 0.000 1.092 175 T CB 1.470 70.327 68.868 -0.018 0.000 1.031 175 T HN 0.748 nan 8.240 nan 0.000 0.482 176 P HA 0.607 nan 4.420 nan 0.000 0.274 176 P C -0.435 176.849 177.300 -0.026 0.000 1.246 176 P CA -0.714 62.375 63.100 -0.019 0.000 0.795 176 P CB 0.537 32.229 31.700 -0.012 0.000 1.006 177 A N 1.839 124.638 122.820 -0.035 0.000 2.477 177 A HA 0.367 4.687 4.320 -0.000 0.000 0.246 177 A C 0.731 178.295 177.584 -0.032 0.000 1.078 177 A CA -0.279 51.733 52.037 -0.041 0.000 0.770 177 A CB -0.147 18.820 19.000 -0.054 0.000 1.011 177 A HN 0.678 nan 8.150 nan 0.000 0.494 178 R N 2.439 122.920 120.500 -0.032 0.000 2.854 178 R HA 0.675 5.015 4.340 -0.000 0.000 0.271 178 R C -1.096 175.188 176.300 -0.028 0.000 0.996 178 R CA -0.846 55.239 56.100 -0.025 0.000 0.961 178 R CB 0.887 31.175 30.300 -0.021 0.000 1.182 178 R HN 0.513 nan 8.270 nan 0.000 0.479 179 I N 2.872 123.429 120.570 -0.022 0.000 2.618 179 I HA -0.062 4.108 4.170 -0.000 0.000 0.284 179 I C 1.006 177.109 176.117 -0.022 0.000 1.146 179 I CA 0.071 61.358 61.300 -0.022 0.000 1.425 179 I CB 0.598 38.589 38.000 -0.015 0.000 1.383 179 I HN 0.587 nan 8.210 nan 0.000 0.562 180 L N 5.251 126.458 121.223 -0.026 0.000 2.526 180 L HA 0.324 4.664 4.340 -0.000 0.000 0.210 180 L C 0.807 177.665 176.870 -0.019 0.000 1.048 180 L CA 0.120 54.945 54.840 -0.026 0.000 0.852 180 L CB 0.251 42.288 42.059 -0.037 0.000 1.128 180 L HN 0.591 nan 8.230 nan 0.000 0.482 181 R N -0.447 120.042 120.500 -0.018 0.000 2.629 181 R HA 0.279 4.619 4.340 -0.000 0.000 0.266 181 R C -1.191 175.105 176.300 -0.006 0.000 1.051 181 R CA -0.375 55.719 56.100 -0.010 0.000 0.895 181 R CB 2.070 32.365 30.300 -0.008 0.000 1.246 181 R HN -0.089 nan 8.270 nan 0.000 0.459 182 S N 3.158 118.857 115.700 -0.002 0.000 2.545 182 S HA 0.273 4.743 4.470 -0.000 0.000 0.275 182 S C 0.785 175.389 174.600 0.007 0.000 1.299 182 S CA -0.596 57.606 58.200 0.002 0.000 1.048 182 S CB 0.592 63.793 63.200 0.002 0.000 0.938 182 S HN 0.569 nan 8.310 nan 0.000 0.496 183 L N 3.512 124.742 121.223 0.011 0.000 2.640 183 L HA 0.338 4.678 4.340 -0.000 0.000 0.230 183 L C 0.968 177.848 176.870 0.017 0.000 1.123 183 L CA -0.022 54.828 54.840 0.018 0.000 0.900 183 L CB -0.125 41.951 42.059 0.028 0.000 1.146 183 L HN 0.477 nan 8.230 nan 0.000 0.484 184 K N 1.696 122.104 120.400 0.012 0.000 2.201 184 K HA 0.340 4.660 4.320 -0.000 0.000 0.278 184 K C -0.856 175.749 176.600 0.008 0.000 1.027 184 K CA 0.136 56.429 56.287 0.010 0.000 0.909 184 K CB 1.524 34.029 32.500 0.009 0.000 1.062 184 K HN 0.011 nan 8.250 nan 0.000 0.465 185 D N 0.000 120.404 120.400 0.007 0.000 6.856 185 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 185 D CA 0.000 54.003 54.000 0.005 0.000 0.868 185 D CB 0.000 40.803 40.800 0.005 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683