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 3fin_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVRL 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.302 177.300 0.004 0.000 1.155 12 P CA 0.000 63.102 63.100 0.004 0.000 0.800 12 P CB 0.000 31.702 31.700 0.004 0.000 0.726 13 K N 0.693 121.095 120.400 0.004 0.000 2.248 13 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 13 K C 1.683 178.285 176.600 0.004 0.000 1.044 13 K CA 2.094 58.383 56.287 0.003 0.000 0.933 13 K CB -0.857 31.645 32.500 0.003 0.000 0.723 13 K HN 0.552 nan 8.250 nan 0.000 0.475 14 G N 0.945 109.748 108.800 0.005 0.000 2.744 14 G HA2 0.039 3.999 3.960 -0.000 0.000 0.211 14 G HA3 0.039 3.999 3.960 -0.000 0.000 0.211 14 G C 0.596 175.498 174.900 0.005 0.000 1.143 14 G CA 0.417 45.520 45.100 0.006 0.000 0.788 14 G HN 0.225 nan 8.290 nan 0.000 0.534 15 V N -1.785 118.131 119.914 0.004 0.000 2.686 15 V HA 0.740 4.860 4.120 -0.000 0.000 0.295 15 V C -0.318 175.776 176.094 0.000 0.000 1.057 15 V CA -0.782 61.519 62.300 0.002 0.000 1.012 15 V CB 1.806 33.630 31.823 0.001 0.000 1.006 15 V HN -0.055 nan 8.190 nan 0.000 0.477 16 S N 3.345 119.044 115.700 -0.001 0.000 2.395 16 S HA 0.388 4.858 4.470 -0.000 0.000 0.207 16 S C -0.465 174.133 174.600 -0.002 0.000 1.454 16 S CA -0.469 57.730 58.200 -0.001 0.000 1.211 16 S CB 0.920 64.119 63.200 -0.002 0.000 1.093 16 S HN 0.770 nan 8.310 nan 0.000 0.472 17 V N 3.636 123.548 119.914 -0.002 0.000 2.381 17 V HA 0.188 4.307 4.120 -0.000 0.000 0.257 17 V C 0.416 176.508 176.094 -0.003 0.000 1.057 17 V CA -0.196 62.102 62.300 -0.003 0.000 1.013 17 V CB -0.094 31.727 31.823 -0.003 0.000 1.069 17 V HN 0.605 nan 8.190 nan 0.000 0.484 18 E N 3.663 123.861 120.200 -0.003 0.000 2.249 18 E HA 0.536 4.886 4.350 -0.000 0.000 0.280 18 E C -0.684 175.914 176.600 -0.003 0.000 1.016 18 E CA -0.393 56.005 56.400 -0.003 0.000 0.830 18 E CB 2.494 32.192 29.700 -0.003 0.000 1.081 18 E HN 0.397 nan 8.360 nan 0.000 0.395 19 V N 1.316 121.229 119.914 -0.001 0.000 2.604 19 V HA 0.736 4.856 4.120 -0.000 0.000 0.305 19 V C 0.054 176.148 176.094 0.000 0.000 1.043 19 V CA -0.609 61.691 62.300 -0.001 0.000 0.888 19 V CB 1.584 33.407 31.823 0.000 0.000 0.995 19 V HN 0.845 nan 8.190 nan 0.000 0.429 20 A N 4.988 127.809 122.820 0.000 0.000 2.486 20 A HA 0.929 5.249 4.320 -0.000 0.000 0.277 20 A C -2.120 175.465 177.584 0.003 0.000 1.282 20 A CA -1.264 50.774 52.037 0.001 0.000 0.784 20 A CB 0.423 19.423 19.000 0.000 0.000 1.350 20 A HN 0.607 nan 8.150 nan 0.000 0.454 21 P HA -0.066 nan 4.420 nan 0.000 0.202 21 P C 1.027 178.331 177.300 0.007 0.000 1.121 21 P CA 2.244 65.347 63.100 0.006 0.000 0.939 21 P CB 0.050 31.753 31.700 0.005 0.000 0.761 22 G N -1.987 106.816 108.800 0.006 0.000 3.774 22 G HA2 0.238 4.198 3.960 -0.000 0.000 0.287 22 G HA3 0.238 4.198 3.960 -0.000 0.000 0.287 22 G C 0.173 175.075 174.900 0.003 0.000 1.030 22 G CA -0.174 44.929 45.100 0.006 0.000 0.824 22 G HN 0.124 nan 8.290 nan 0.000 0.518 23 R N -1.039 119.461 120.500 0.001 0.000 2.836 23 R HA 0.710 5.050 4.340 -0.000 0.000 0.269 23 R C -1.721 174.577 176.300 -0.003 0.000 1.010 23 R CA -0.759 55.340 56.100 -0.002 0.000 0.930 23 R CB 2.754 33.053 30.300 -0.002 0.000 1.218 23 R HN -0.035 nan 8.270 nan 0.000 0.473 24 V N 1.945 121.856 119.914 -0.005 0.000 2.569 24 V HA 0.289 4.408 4.120 -0.000 0.000 0.301 24 V C -0.919 175.171 176.094 -0.007 0.000 1.044 24 V CA -0.945 61.352 62.300 -0.006 0.000 0.874 24 V CB 1.931 33.750 31.823 -0.008 0.000 1.002 24 V HN 0.620 nan 8.190 nan 0.000 0.424 25 K N 4.036 124.433 120.400 -0.006 0.000 2.266 25 K HA 0.574 4.894 4.320 -0.000 0.000 0.274 25 K C -0.847 175.748 176.600 -0.007 0.000 1.090 25 K CA -0.432 55.851 56.287 -0.007 0.000 0.925 25 K CB 1.700 34.197 32.500 -0.005 0.000 1.225 25 K HN 0.438 nan 8.250 nan 0.000 0.458 26 V N 4.404 124.313 119.914 -0.009 0.000 2.364 26 V HA 0.186 4.305 4.120 -0.000 0.000 0.272 26 V C -0.052 176.037 176.094 -0.009 0.000 1.036 26 V CA -0.710 61.585 62.300 -0.008 0.000 0.880 26 V CB 0.683 32.501 31.823 -0.009 0.000 0.991 26 V HN 0.639 nan 8.190 nan 0.000 0.460 27 K N 3.199 123.594 120.400 -0.007 0.000 2.118 27 K HA 0.901 5.221 4.320 -0.000 0.000 0.254 27 K C 0.248 176.845 176.600 -0.005 0.000 0.961 27 K CA -0.530 55.753 56.287 -0.007 0.000 0.876 27 K CB 2.183 34.680 32.500 -0.005 0.000 1.077 27 K HN 0.871 nan 8.250 nan 0.000 0.440 28 G N 0.451 109.248 108.800 -0.005 0.000 2.430 28 G HA2 0.183 4.143 3.960 -0.000 0.000 0.300 28 G HA3 0.183 4.143 3.960 -0.000 0.000 0.300 28 G C -2.572 172.329 174.900 0.001 0.000 1.330 28 G CA -0.910 44.190 45.100 -0.001 0.000 0.813 28 G HN 0.255 nan 8.290 nan 0.000 0.487 29 P HA -0.100 nan 4.420 nan 0.000 0.221 29 P C 1.440 178.746 177.300 0.010 0.000 1.141 29 P CA 1.196 64.303 63.100 0.012 0.000 0.794 29 P CB 0.315 32.028 31.700 0.022 0.000 0.764 30 K N -1.914 118.485 120.400 -0.001 0.000 2.225 30 K HA 0.383 4.703 4.320 -0.000 0.000 0.204 30 K C 1.263 177.846 176.600 -0.028 0.000 1.047 30 K CA 1.069 57.344 56.287 -0.020 0.000 0.970 30 K CB 0.054 32.529 32.500 -0.042 0.000 0.939 30 K HN 0.173 nan 8.250 nan 0.000 0.472 31 G N 0.568 109.353 108.800 -0.025 0.000 2.325 31 G HA2 0.099 4.059 3.960 -0.000 0.000 0.297 31 G HA3 0.099 4.059 3.960 -0.000 0.000 0.297 31 G C -1.842 173.046 174.900 -0.021 0.000 1.448 31 G CA -0.742 44.343 45.100 -0.024 0.000 0.838 31 G HN -0.021 nan 8.290 nan 0.000 0.579 32 E N -0.635 119.555 120.200 -0.018 0.000 2.266 32 E HA 0.699 5.049 4.350 -0.000 0.000 0.277 32 E C -0.571 176.018 176.600 -0.017 0.000 1.018 32 E CA -0.566 55.825 56.400 -0.015 0.000 0.840 32 E CB 1.021 30.714 29.700 -0.011 0.000 1.082 32 E HN 0.420 nan 8.360 nan 0.000 0.395 33 L N 2.414 123.628 121.223 -0.016 0.000 2.393 33 L HA 0.434 4.774 4.340 -0.000 0.000 0.260 33 L C -0.573 176.289 176.870 -0.013 0.000 1.002 33 L CA -1.093 53.737 54.840 -0.017 0.000 0.818 33 L CB 2.094 44.141 42.059 -0.021 0.000 1.369 33 L HN 0.428 nan 8.230 nan 0.000 0.412 34 E N 1.764 121.957 120.200 -0.012 0.000 2.115 34 E HA 0.279 4.628 4.350 -0.000 0.000 0.282 34 E C -0.883 175.711 176.600 -0.010 0.000 0.987 34 E CA -0.268 56.126 56.400 -0.010 0.000 0.797 34 E CB 2.187 31.882 29.700 -0.008 0.000 1.086 34 E HN 0.242 nan 8.360 nan 0.000 0.397 35 V N 6.203 126.111 119.914 -0.009 0.000 2.412 35 V HA 0.147 4.266 4.120 -0.000 0.000 0.270 35 V C -2.023 174.066 176.094 -0.008 0.000 1.169 35 V CA -1.503 60.791 62.300 -0.010 0.000 1.319 35 V CB 0.231 32.047 31.823 -0.012 0.000 1.467 35 V HN 0.429 nan 8.190 nan 0.000 0.535 36 P HA 0.115 nan 4.420 nan 0.000 0.264 36 P C -0.414 176.883 177.300 -0.005 0.000 1.183 36 P CA 0.722 63.819 63.100 -0.005 0.000 0.763 36 P CB 1.696 33.394 31.700 -0.004 0.000 0.807 37 V N 1.171 121.083 119.914 -0.003 0.000 3.156 37 V HA 0.394 4.514 4.120 -0.000 0.000 0.310 37 V C 0.498 176.594 176.094 0.003 0.000 1.234 37 V CA -0.986 61.313 62.300 -0.002 0.000 1.065 37 V CB 1.495 33.316 31.823 -0.005 0.000 1.088 37 V HN 0.627 nan 8.190 nan 0.000 0.451 38 S N 0.717 116.422 115.700 0.008 0.000 2.562 38 S HA 0.200 4.670 4.470 -0.000 0.000 0.281 38 S C -1.756 172.858 174.600 0.022 0.000 1.333 38 S CA -0.532 57.677 58.200 0.014 0.000 1.052 38 S CB 0.809 64.021 63.200 0.021 0.000 0.884 38 S HN 0.610 nan 8.310 nan 0.000 0.506 39 P HA 0.115 nan 4.420 nan 0.000 0.244 39 P C -0.347 176.975 177.300 0.037 0.000 1.211 39 P CA 0.558 63.673 63.100 0.025 0.000 0.760 39 P CB 0.079 31.792 31.700 0.021 0.000 0.961 40 E N -0.651 119.581 120.200 0.053 0.000 2.214 40 E HA 0.402 4.752 4.350 -0.000 0.000 0.274 40 E C 0.836 177.477 176.600 0.068 0.000 0.977 40 E CA -0.455 55.992 56.400 0.077 0.000 0.827 40 E CB 1.257 31.041 29.700 0.141 0.000 1.130 40 E HN -0.161 nan 8.360 nan 0.000 0.394 41 M N 0.427 120.062 119.600 0.057 0.000 2.960 41 M HA -0.251 4.228 4.480 -0.000 0.000 0.197 41 M C 0.651 176.969 176.300 0.030 0.000 0.614 41 M CA 1.542 56.870 55.300 0.047 0.000 0.753 41 M CB -1.257 31.380 32.600 0.063 0.000 2.701 41 M HN 0.747 nan 8.290 nan 0.000 0.285 42 R N 0.413 120.928 120.500 0.025 0.000 3.641 42 R HA -0.130 4.210 4.340 -0.000 0.000 0.286 42 R C -0.596 175.712 176.300 0.014 0.000 1.153 42 R CA 0.664 56.774 56.100 0.017 0.000 0.775 42 R CB -1.661 28.648 30.300 0.014 0.000 1.215 42 R HN 0.806 nan 8.270 nan 0.000 0.474 43 V N -1.027 118.897 119.914 0.016 0.000 2.446 43 V HA 0.324 4.444 4.120 -0.000 0.000 0.276 43 V C 1.199 177.296 176.094 0.005 0.000 1.030 43 V CA -0.162 62.145 62.300 0.012 0.000 1.033 43 V CB 1.231 33.060 31.823 0.010 0.000 0.993 43 V HN 0.076 nan 8.190 nan 0.000 0.477 44 V N 4.533 124.450 119.914 0.005 0.000 6.636 44 V HA 0.448 4.568 4.120 -0.000 0.000 0.271 44 V C 0.230 176.324 176.094 0.001 0.000 1.655 44 V CA -0.484 61.817 62.300 0.002 0.000 0.583 44 V CB 1.454 33.278 31.823 0.003 0.000 1.526 44 V HN 0.621 nan 8.190 nan 0.000 0.370 45 V N 2.395 122.309 119.914 0.001 0.000 2.304 45 V HA 0.404 4.524 4.120 -0.000 0.000 0.278 45 V C -0.781 175.315 176.094 0.002 0.000 1.018 45 V CA -0.459 61.841 62.300 0.001 0.000 0.814 45 V CB 0.915 32.739 31.823 0.000 0.000 1.021 45 V HN 0.823 nan 8.190 nan 0.000 0.440 46 E N 4.840 125.041 120.200 0.003 0.000 2.073 46 E HA 0.688 5.037 4.350 -0.000 0.000 0.269 46 E C -0.197 176.405 176.600 0.004 0.000 0.917 46 E CA -0.410 55.992 56.400 0.004 0.000 0.757 46 E CB 1.939 31.643 29.700 0.006 0.000 1.111 46 E HN 0.761 nan 8.360 nan 0.000 0.410 47 E N 0.814 121.016 120.200 0.003 0.000 6.233 47 E HA -0.116 4.233 4.350 -0.000 0.000 0.520 47 E C 0.316 176.918 176.600 0.003 0.000 1.391 47 E CA 0.295 56.697 56.400 0.003 0.000 2.902 47 E CB -1.296 28.407 29.700 0.004 0.000 1.065 47 E HN 0.622 nan 8.360 nan 0.000 0.314 48 G N 0.280 109.081 108.800 0.003 0.000 3.234 48 G HA2 0.354 4.314 3.960 -0.000 0.000 0.221 48 G HA3 0.354 4.314 3.960 -0.000 0.000 0.221 48 G C 0.259 175.160 174.900 0.002 0.000 1.229 48 G CA 0.994 46.096 45.100 0.002 0.000 0.909 48 G HN 0.572 nan 8.290 nan 0.000 0.510 49 V N -4.212 115.703 119.914 0.002 0.000 3.076 49 V HA 0.765 4.885 4.120 -0.000 0.000 0.311 49 V C -0.938 175.156 176.094 0.001 0.000 1.461 49 V CA -1.079 61.222 62.300 0.001 0.000 1.029 49 V CB 1.685 33.509 31.823 0.002 0.000 1.061 49 V HN -0.126 nan 8.190 nan 0.000 0.474 50 V N 0.763 120.677 119.914 -0.001 0.000 2.555 50 V HA 0.741 4.861 4.120 -0.000 0.000 0.302 50 V C -0.079 176.014 176.094 -0.003 0.000 1.038 50 V CA -0.537 61.761 62.300 -0.003 0.000 0.887 50 V CB 1.576 33.395 31.823 -0.006 0.000 0.991 50 V HN 0.952 nan 8.190 nan 0.000 0.434 51 R N 1.960 122.459 120.500 -0.001 0.000 2.912 51 R HA 0.941 5.280 4.340 -0.000 0.000 0.262 51 R C -1.796 174.502 176.300 -0.004 0.000 1.057 51 R CA -0.862 55.239 56.100 0.002 0.000 0.981 51 R CB 2.540 32.846 30.300 0.011 0.000 1.201 51 R HN 0.481 nan 8.270 nan 0.000 0.484 52 V N 0.835 120.750 119.914 0.000 0.000 2.817 52 V HA 0.289 4.409 4.120 -0.000 0.000 0.303 52 V C -0.557 175.577 176.094 0.066 0.000 1.151 52 V CA -0.767 61.527 62.300 -0.009 0.000 0.929 52 V CB 1.973 33.735 31.823 -0.101 0.000 1.030 52 V HN 0.672 nan 8.190 nan 0.000 0.427 53 E N 3.041 123.301 120.200 0.099 0.000 2.586 53 E HA 0.758 5.107 4.350 -0.000 0.000 0.232 53 E C -0.681 176.068 176.600 0.248 0.000 0.854 53 E CA -0.675 55.820 56.400 0.158 0.000 0.938 53 E CB 2.571 32.314 29.700 0.072 0.000 1.518 53 E HN 0.808 nan 8.360 nan 0.000 0.400 54 R N -1.180 119.396 120.500 0.128 0.000 2.728 54 R HA 0.433 4.773 4.340 -0.000 0.000 0.274 54 R C -2.453 173.804 176.300 -0.072 0.000 1.030 54 R CA -1.056 55.087 56.100 0.072 0.000 0.876 54 R CB 1.497 31.824 30.300 0.045 0.000 1.259 54 R HN 0.184 nan 8.270 nan 0.000 0.468 55 P HA 0.041 nan 4.420 nan 0.000 0.201 55 P C 0.371 177.522 177.300 -0.249 0.000 1.189 55 P CA 0.652 63.603 63.100 -0.248 0.000 0.889 55 P CB -0.094 31.395 31.700 -0.352 0.000 0.725 56 S N 0.066 115.538 115.700 -0.380 0.000 2.502 56 S HA 0.094 4.563 4.470 -0.000 0.000 0.251 56 S C 0.631 175.157 174.600 -0.122 0.000 1.254 56 S CA 0.210 58.290 58.200 -0.200 0.000 0.989 56 S CB -0.581 62.539 63.200 -0.133 0.000 1.015 56 S HN 0.161 nan 8.310 nan 0.000 0.529 57 D N -0.422 119.951 120.400 -0.046 0.000 2.562 57 D HA 0.204 4.844 4.640 -0.000 0.000 0.246 57 D C -0.737 175.574 176.300 0.020 0.000 1.347 57 D CA -0.099 53.885 54.000 -0.027 0.000 0.800 57 D CB 0.165 40.946 40.800 -0.033 0.000 1.111 57 D HN 0.595 nan 8.370 nan 0.000 0.508 58 E N 1.397 121.639 120.200 0.071 0.000 2.415 58 E HA 0.040 4.390 4.350 -0.000 0.000 0.263 58 E C 1.183 177.832 176.600 0.081 0.000 0.995 58 E CA -0.015 56.441 56.400 0.094 0.000 0.915 58 E CB 1.431 31.231 29.700 0.166 0.000 0.951 58 E HN 0.006 nan 8.360 nan 0.000 0.449 59 R N 3.357 123.883 120.500 0.043 0.000 2.226 59 R HA -0.238 4.101 4.340 -0.000 0.000 0.246 59 R C 1.643 177.958 176.300 0.025 0.000 1.161 59 R CA 1.523 57.641 56.100 0.030 0.000 0.997 59 R CB 0.103 30.414 30.300 0.018 0.000 0.870 59 R HN 0.476 nan 8.270 nan 0.000 0.465 60 R N -1.610 118.899 120.500 0.015 0.000 2.062 60 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 60 R C 2.035 178.284 176.300 -0.085 0.000 1.136 60 R CA 1.941 58.008 56.100 -0.054 0.000 0.948 60 R CB -0.388 29.848 30.300 -0.107 0.000 0.845 60 R HN 0.425 nan 8.270 nan 0.000 0.430 61 H N 0.450 119.532 119.070 0.021 0.000 2.284 61 H HA 0.006 4.562 4.556 -0.000 0.000 0.304 61 H C 2.040 177.406 175.328 0.063 0.000 1.069 61 H CA 1.523 57.594 56.048 0.039 0.000 1.327 61 H CB 0.066 29.840 29.762 0.021 0.000 1.387 61 H HN 0.037 nan 8.280 nan 0.000 0.498 62 K N 0.235 120.723 120.400 0.146 0.000 2.071 62 K HA -0.227 4.093 4.320 -0.000 0.000 0.217 62 K C 2.391 179.073 176.600 0.136 0.000 1.054 62 K CA 2.039 58.375 56.287 0.081 0.000 0.937 62 K CB -0.268 32.247 32.500 0.025 0.000 0.719 62 K HN 0.145 nan 8.250 nan 0.000 0.454 63 S N 1.246 116.997 115.700 0.085 0.000 2.356 63 S HA -0.093 4.377 4.470 -0.000 0.000 0.223 63 S C 1.964 176.604 174.600 0.066 0.000 1.032 63 S CA 1.152 59.390 58.200 0.063 0.000 1.005 63 S CB -0.227 62.989 63.200 0.028 0.000 0.867 63 S HN 0.200 nan 8.310 nan 0.000 0.449 64 L N 0.620 121.877 121.223 0.056 0.000 2.201 64 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 64 L C 1.512 178.436 176.870 0.090 0.000 1.105 64 L CA 0.619 55.483 54.840 0.040 0.000 0.775 64 L CB -0.479 41.572 42.059 -0.014 0.000 0.913 64 L HN 0.435 nan 8.230 nan 0.000 0.440 65 H N -0.281 118.815 119.070 0.044 0.000 2.508 65 H HA 0.227 4.783 4.556 -0.000 0.000 0.358 65 H C 1.074 176.421 175.328 0.031 0.000 1.212 65 H CA 0.587 56.665 56.048 0.050 0.000 1.356 65 H CB 1.582 31.385 29.762 0.069 0.000 1.525 65 H HN 0.132 nan 8.280 nan 0.000 0.578 66 G N 2.606 111.102 108.800 -0.506 0.000 2.674 66 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.236 66 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.236 66 G C 1.277 176.126 174.900 -0.085 0.000 1.178 66 G CA 0.852 45.852 45.100 -0.167 0.000 0.721 66 G HN 0.620 nan 8.290 nan 0.000 0.515 67 L N 1.362 122.565 121.223 -0.034 0.000 2.043 67 L HA 0.053 4.393 4.340 -0.000 0.000 0.212 67 L C 2.761 179.604 176.870 -0.044 0.000 1.075 67 L CA 3.574 58.402 54.840 -0.020 0.000 0.752 67 L CB -1.023 41.035 42.059 -0.002 0.000 0.891 67 L HN 0.420 nan 8.230 nan 0.000 0.432 68 T N -1.005 113.504 114.554 -0.076 0.000 2.942 68 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 68 T C 1.933 176.580 174.700 -0.088 0.000 1.062 68 T CA 1.012 63.069 62.100 -0.073 0.000 1.139 68 T CB -0.245 68.579 68.868 -0.074 0.000 0.883 68 T HN 0.332 nan 8.240 nan 0.000 0.468 69 R N 0.889 121.304 120.500 -0.141 0.000 2.119 69 R HA -0.175 4.165 4.340 -0.000 0.000 0.246 69 R C 2.197 178.460 176.300 -0.061 0.000 1.146 69 R CA 2.090 58.117 56.100 -0.122 0.000 0.962 69 R CB -0.485 29.726 30.300 -0.149 0.000 0.863 69 R HN 0.345 nan 8.270 nan 0.000 0.442 70 T N 1.107 115.632 114.554 -0.048 0.000 2.735 70 T HA -0.064 4.286 4.350 -0.000 0.000 0.256 70 T C 1.677 176.364 174.700 -0.023 0.000 1.042 70 T CA 0.802 62.888 62.100 -0.025 0.000 1.147 70 T CB -0.307 68.552 68.868 -0.015 0.000 0.865 70 T HN 0.010 nan 8.240 nan 0.000 0.421 71 L N 1.116 122.324 121.223 -0.025 0.000 2.054 71 L HA -0.232 4.108 4.340 -0.000 0.000 0.240 71 L C 2.394 179.253 176.870 -0.019 0.000 1.107 71 L CA 1.821 56.648 54.840 -0.021 0.000 0.833 71 L CB -1.177 40.868 42.059 -0.024 0.000 0.929 71 L HN 0.301 nan 8.230 nan 0.000 0.447 72 I N -1.370 119.186 120.570 -0.024 0.000 2.118 72 I HA -0.384 3.786 4.170 -0.000 0.000 0.241 72 I C 2.522 178.630 176.117 -0.016 0.000 1.070 72 I CA 1.543 62.831 61.300 -0.020 0.000 1.327 72 I CB -0.688 37.298 38.000 -0.023 0.000 1.034 72 I HN 0.411 nan 8.210 nan 0.000 0.405 73 A N 0.966 123.775 122.820 -0.017 0.000 2.104 73 A HA -0.267 4.053 4.320 -0.000 0.000 0.223 73 A C 1.962 179.542 177.584 -0.007 0.000 1.164 73 A CA 2.292 54.322 52.037 -0.012 0.000 0.659 73 A CB -0.797 18.195 19.000 -0.012 0.000 0.808 73 A HN 0.566 nan 8.150 nan 0.000 0.465 74 N N -0.336 118.359 118.700 -0.009 0.000 2.368 74 N HA 0.054 4.794 4.740 -0.000 0.000 0.176 74 N C 1.890 177.395 175.510 -0.008 0.000 1.021 74 N CA 1.136 54.182 53.050 -0.006 0.000 0.888 74 N CB -0.472 38.010 38.487 -0.007 0.000 0.995 74 N HN 0.467 nan 8.380 nan 0.000 0.437 75 A N 1.274 124.087 122.820 -0.011 0.000 1.972 75 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 75 A C 2.403 179.981 177.584 -0.009 0.000 1.169 75 A CA 1.034 53.063 52.037 -0.013 0.000 0.635 75 A CB -0.605 18.387 19.000 -0.013 0.000 0.810 75 A HN 0.055 nan 8.150 nan 0.000 0.446 76 V N 0.286 120.197 119.914 -0.006 0.000 2.238 76 V HA -0.276 3.843 4.120 -0.000 0.000 0.235 76 V C 2.313 178.408 176.094 0.002 0.000 1.037 76 V CA 2.262 64.561 62.300 -0.002 0.000 0.991 76 V CB -0.806 31.016 31.823 -0.002 0.000 0.638 76 V HN 0.583 nan 8.190 nan 0.000 0.457 77 K N 0.462 120.865 120.400 0.005 0.000 2.242 77 K HA -0.219 4.100 4.320 -0.000 0.000 0.206 77 K C 2.063 178.673 176.600 0.017 0.000 1.045 77 K CA 1.522 57.817 56.287 0.013 0.000 0.930 77 K CB -0.768 31.740 32.500 0.013 0.000 0.726 77 K HN 0.619 nan 8.250 nan 0.000 0.462 78 G N 1.418 110.219 108.800 0.003 0.000 2.433 78 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 78 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 78 G C 1.667 176.559 174.900 -0.014 0.000 1.186 78 G CA 1.278 46.372 45.100 -0.010 0.000 0.779 78 G HN 0.277 nan 8.290 nan 0.000 0.543 79 V N -1.298 118.610 119.914 -0.010 0.000 2.515 79 V HA 0.018 4.138 4.120 -0.000 0.000 0.250 79 V C 1.899 178.003 176.094 0.017 0.000 1.058 79 V CA 1.878 64.174 62.300 -0.008 0.000 1.064 79 V CB -0.709 31.110 31.823 -0.007 0.000 0.675 79 V HN 0.137 nan 8.190 nan 0.000 0.461 80 S N 1.371 117.087 115.700 0.026 0.000 3.544 80 S HA 0.216 4.685 4.470 -0.000 0.000 0.227 80 S C 0.074 174.720 174.600 0.076 0.000 1.387 80 S CA 0.165 58.389 58.200 0.040 0.000 1.182 80 S CB -1.417 61.799 63.200 0.027 0.000 1.243 80 S HN 0.841 nan 8.310 nan 0.000 0.467 81 E N 0.096 120.370 120.200 0.122 0.000 2.689 81 E HA -0.137 4.213 4.350 -0.000 0.000 0.165 81 E C 0.138 176.922 176.600 0.307 0.000 1.609 81 E CA 0.245 56.820 56.400 0.292 0.000 0.674 81 E CB -1.435 28.395 29.700 0.216 0.000 1.103 81 E HN 0.611 nan 8.360 nan 0.000 0.373 82 G N 1.012 109.936 108.800 0.206 0.000 2.468 82 G HA2 0.520 4.480 3.960 -0.000 0.000 0.315 82 G HA3 0.520 4.480 3.960 -0.000 0.000 0.315 82 G C -0.623 174.349 174.900 0.119 0.000 1.203 82 G CA -0.307 44.884 45.100 0.152 0.000 0.962 82 G HN 0.203 nan 8.290 nan 0.000 0.476 83 Y N 1.759 122.036 120.300 -0.040 0.000 2.725 83 Y HA 0.518 5.068 4.550 -0.000 0.000 0.112 83 Y C 1.540 177.398 175.900 -0.069 0.000 0.888 83 Y CA 0.068 58.135 58.100 -0.055 0.000 1.840 83 Y CB -0.551 37.877 38.460 -0.054 0.000 1.177 83 Y HN 0.865 nan 8.280 nan 0.000 0.263 84 S N 1.540 117.333 115.700 0.153 0.000 3.610 84 S HA -0.258 4.211 4.470 -0.000 0.000 0.853 84 S C -0.457 174.117 174.600 -0.044 0.000 1.303 84 S CA 0.649 58.862 58.200 0.023 0.000 0.756 84 S CB -0.669 62.537 63.200 0.010 0.000 0.420 84 S HN 0.820 nan 8.310 nan 0.000 0.328 85 K N 0.549 120.896 120.400 -0.089 0.000 1.819 85 K HA 0.009 4.329 4.320 -0.000 0.000 0.524 85 K C -0.873 175.622 176.600 -0.175 0.000 1.802 85 K CA 0.059 56.246 56.287 -0.167 0.000 1.003 85 K CB -0.399 31.981 32.500 -0.201 0.000 1.773 85 K HN 0.885 nan 8.250 nan 0.000 0.383 86 E N 4.626 124.740 120.200 -0.143 0.000 2.248 86 E HA 0.595 4.944 4.350 -0.000 0.000 0.272 86 E C -0.226 176.323 176.600 -0.085 0.000 1.008 86 E CA -0.688 55.657 56.400 -0.092 0.000 0.856 86 E CB 1.891 31.568 29.700 -0.038 0.000 1.120 86 E HN 0.384 nan 8.360 nan 0.000 0.397 87 L N 0.388 121.600 121.223 -0.019 0.000 2.403 87 L HA 0.508 4.848 4.340 -0.000 0.000 0.253 87 L C -0.312 176.616 176.870 0.097 0.000 1.045 87 L CA -1.079 53.792 54.840 0.051 0.000 0.845 87 L CB 1.267 43.349 42.059 0.039 0.000 1.447 87 L HN 0.331 nan 8.230 nan 0.000 0.411 88 L N 0.622 121.948 121.223 0.172 0.000 2.563 88 L HA 0.600 4.940 4.340 -0.000 0.000 0.255 88 L C -0.113 176.882 176.870 0.208 0.000 1.444 88 L CA -0.385 54.554 54.840 0.164 0.000 1.526 88 L CB 1.563 43.706 42.059 0.141 0.000 1.929 88 L HN 0.697 nan 8.230 nan 0.000 0.563 89 I N -2.769 117.934 120.570 0.221 0.000 3.854 89 I HA 0.520 4.690 4.170 -0.000 0.000 0.289 89 I C -1.592 174.669 176.117 0.240 0.000 1.131 89 I CA -0.622 60.835 61.300 0.263 0.000 1.425 89 I CB 0.790 38.911 38.000 0.201 0.000 1.074 89 I HN 0.507 nan 8.210 nan 0.000 0.378 90 K N 0.296 120.799 120.400 0.171 0.000 8.681 90 K HA 0.453 4.773 4.320 -0.000 0.000 1.082 90 K C -0.298 176.215 176.600 -0.145 0.000 1.283 90 K CA 0.925 57.237 56.287 0.041 0.000 0.887 90 K CB -1.071 31.452 32.500 0.038 0.000 2.061 90 K HN 2.142 nan 8.250 nan 0.000 0.389 91 G N 1.296 109.977 108.800 -0.198 0.000 2.395 91 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.201 91 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.201 91 G C 0.021 174.769 174.900 -0.252 0.000 1.206 91 G CA -0.182 44.687 45.100 -0.385 0.000 1.210 91 G HN 0.368 nan 8.290 nan 0.000 0.557 92 I N 1.631 122.014 120.570 -0.311 0.000 6.378 92 I HA 0.468 4.637 4.170 -0.000 0.000 0.156 92 I C 2.638 178.856 176.117 0.168 0.000 1.051 92 I CA 1.067 62.357 61.300 -0.017 0.000 1.450 92 I CB -0.708 37.323 38.000 0.053 0.000 1.398 92 I HN 0.955 nan 8.210 nan 0.000 0.602 93 G N 0.113 109.080 108.800 0.278 0.000 3.324 93 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.232 93 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.232 93 G C -0.616 174.476 174.900 0.319 0.000 1.213 93 G CA 0.078 45.322 45.100 0.241 0.000 1.637 93 G HN 0.211 nan 8.290 nan 0.000 0.572 94 Y N 1.363 121.678 120.300 0.025 0.000 2.650 94 Y HA 0.401 4.951 4.550 -0.000 0.000 0.343 94 Y C 1.061 176.973 175.900 0.019 0.000 1.078 94 Y CA -1.321 56.792 58.100 0.022 0.000 1.356 94 Y CB -0.026 38.461 38.460 0.045 0.000 1.204 94 Y HN 0.509 nan 8.280 nan 0.000 0.508 95 R N 0.571 121.126 120.500 0.091 0.000 2.756 95 R HA 0.971 5.311 4.340 -0.000 0.000 0.273 95 R C -1.938 174.366 176.300 0.007 0.000 1.030 95 R CA -1.334 54.801 56.100 0.057 0.000 0.887 95 R CB 1.113 31.448 30.300 0.059 0.000 1.274 95 R HN 0.323 nan 8.270 nan 0.000 0.461 96 A N 0.901 123.727 122.820 0.011 0.000 2.520 96 A HA 0.678 4.998 4.320 -0.000 0.000 0.298 96 A C -1.216 176.367 177.584 -0.002 0.000 1.051 96 A CA -0.970 51.061 52.037 -0.010 0.000 0.690 96 A CB 1.924 20.922 19.000 -0.003 0.000 1.281 96 A HN 0.628 nan 8.150 nan 0.000 0.402 97 R N 1.656 122.145 120.500 -0.020 0.000 2.312 97 R HA 0.305 4.645 4.340 -0.000 0.000 0.310 97 R C -1.065 175.222 176.300 -0.021 0.000 1.064 97 R CA -0.873 55.219 56.100 -0.013 0.000 0.983 97 R CB 1.293 31.582 30.300 -0.018 0.000 1.139 97 R HN 0.617 nan 8.270 nan 0.000 0.536 98 L N 4.020 125.242 121.223 -0.002 0.000 2.737 98 L HA -0.059 4.281 4.340 -0.000 0.000 0.275 98 L C -0.265 176.596 176.870 -0.016 0.000 1.179 98 L CA 0.834 55.674 54.840 -0.001 0.000 0.970 98 L CB 0.502 42.582 42.059 0.035 0.000 1.268 98 L HN 0.335 nan 8.230 nan 0.000 0.485 99 V N 7.637 127.527 119.914 -0.040 0.000 2.218 99 V HA 0.571 4.691 4.120 -0.000 0.000 0.261 99 V C 1.108 177.184 176.094 -0.031 0.000 1.142 99 V CA 0.444 62.721 62.300 -0.038 0.000 0.965 99 V CB -0.544 31.247 31.823 -0.055 0.000 1.190 99 V HN 1.165 nan 8.190 nan 0.000 0.478 100 G N 5.260 114.053 108.800 -0.011 0.000 2.543 100 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.286 100 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.286 100 G C 0.778 175.684 174.900 0.010 0.000 1.153 100 G CA 0.599 45.698 45.100 -0.002 0.000 0.968 100 G HN 0.535 nan 8.290 nan 0.000 0.544 101 R N 1.303 121.808 120.500 0.007 0.000 2.300 101 R HA 0.582 4.922 4.340 -0.000 0.000 0.199 101 R C 1.103 177.411 176.300 0.014 0.000 0.920 101 R CA 0.866 56.986 56.100 0.034 0.000 1.046 101 R CB 0.262 30.581 30.300 0.032 0.000 0.984 101 R HN 0.827 nan 8.270 nan 0.000 0.493 102 A N 0.777 123.554 122.820 -0.072 0.000 2.387 102 A HA 0.727 5.047 4.320 -0.000 0.000 0.303 102 A C -0.734 176.703 177.584 -0.245 0.000 1.145 102 A CA -0.873 51.027 52.037 -0.229 0.000 0.801 102 A CB 1.098 19.979 19.000 -0.198 0.000 1.342 102 A HN 0.195 nan 8.150 nan 0.000 0.440 103 L N -2.168 118.815 121.223 -0.400 0.000 2.257 103 L HA 0.897 5.237 4.340 -0.000 0.000 0.257 103 L C -0.416 176.321 176.870 -0.222 0.000 1.033 103 L CA -0.620 54.064 54.840 -0.260 0.000 0.835 103 L CB 2.121 44.039 42.059 -0.234 0.000 1.398 103 L HN 0.790 nan 8.230 nan 0.000 0.429 104 E N 2.877 122.986 120.200 -0.152 0.000 3.132 104 E HA 0.244 4.594 4.350 -0.000 0.000 0.241 104 E C -1.496 175.028 176.600 -0.126 0.000 1.196 104 E CA -0.694 55.621 56.400 -0.142 0.000 0.869 104 E CB 1.033 30.660 29.700 -0.121 0.000 1.387 104 E HN 0.649 nan 8.360 nan 0.000 0.393 105 L N 1.407 122.547 121.223 -0.138 0.000 2.326 105 L HA 0.559 4.898 4.340 -0.000 0.000 0.278 105 L C 0.185 176.941 176.870 -0.191 0.000 1.092 105 L CA -0.374 54.388 54.840 -0.130 0.000 0.810 105 L CB 0.018 42.012 42.059 -0.108 0.000 1.153 105 L HN 0.329 nan 8.230 nan 0.000 0.439 106 T N -0.032 114.417 114.554 -0.176 0.000 2.859 106 T HA 0.739 5.089 4.350 -0.000 0.000 0.281 106 T C -0.020 174.473 174.700 -0.345 0.000 1.005 106 T CA -0.587 61.384 62.100 -0.215 0.000 1.025 106 T CB 1.738 70.539 68.868 -0.111 0.000 0.977 106 T HN 0.946 nan 8.240 nan 0.000 0.458 107 V N -0.463 119.162 119.914 -0.483 0.000 2.818 107 V HA 0.699 4.819 4.120 -0.000 0.000 0.256 107 V C 1.012 176.844 176.094 -0.437 0.000 0.925 107 V CA -0.316 61.419 62.300 -0.941 0.000 0.908 107 V CB -0.046 31.122 31.823 -1.091 0.000 1.052 107 V HN 1.518 nan 8.190 nan 0.000 0.498 108 G N 2.864 111.641 108.800 -0.038 0.000 2.674 108 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.236 108 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.236 108 G C 0.001 175.081 174.900 0.301 0.000 1.178 108 G CA 0.772 46.032 45.100 0.268 0.000 0.721 108 G HN 0.891 nan 8.290 nan 0.000 0.515 109 F N 2.588 122.516 119.950 -0.037 0.000 2.623 109 F HA 0.289 4.816 4.527 -0.000 0.000 0.386 109 F C 2.064 177.879 175.800 0.025 0.000 1.068 109 F CA 0.119 58.117 58.000 -0.004 0.000 1.265 109 F CB 0.714 39.702 39.000 -0.019 0.000 1.026 109 F HN 0.341 nan 8.300 nan 0.000 0.568 110 S N 0.861 116.670 115.700 0.182 0.000 2.595 110 S HA -0.124 4.345 4.470 -0.000 0.000 0.235 110 S C 0.208 174.938 174.600 0.217 0.000 0.974 110 S CA 0.653 58.941 58.200 0.146 0.000 0.942 110 S CB -0.795 62.456 63.200 0.084 0.000 0.766 110 S HN 0.695 nan 8.310 nan 0.000 0.536 111 H N 1.916 121.057 119.070 0.118 0.000 3.108 111 H HA 0.444 5.000 4.556 -0.000 0.000 0.329 111 H C -2.779 172.597 175.328 0.081 0.000 0.978 111 H CA -1.657 54.441 56.048 0.084 0.000 1.413 111 H CB 1.393 31.198 29.762 0.072 0.000 1.670 111 H HN 0.019 nan 8.280 nan 0.000 0.512 112 P HA -0.064 nan 4.420 nan 0.000 0.267 112 P C -0.559 176.616 177.300 -0.209 0.000 1.195 112 P CA -0.007 62.964 63.100 -0.215 0.000 0.773 112 P CB 1.010 32.572 31.700 -0.230 0.000 0.837 113 V N 3.298 123.099 119.914 -0.188 0.000 2.370 113 V HA 0.121 4.241 4.120 -0.000 0.000 0.279 113 V C 0.519 176.523 176.094 -0.151 0.000 1.029 113 V CA -0.598 61.608 62.300 -0.158 0.000 0.870 113 V CB 1.641 33.329 31.823 -0.226 0.000 0.984 113 V HN 0.262 nan 8.190 nan 0.000 0.451 114 V N 6.375 126.219 119.914 -0.117 0.000 2.304 114 V HA 0.238 4.358 4.120 -0.000 0.000 0.269 114 V C 0.148 176.161 176.094 -0.134 0.000 1.036 114 V CA -0.451 61.775 62.300 -0.124 0.000 0.840 114 V CB 1.469 33.237 31.823 -0.091 0.000 1.036 114 V HN 0.630 nan 8.190 nan 0.000 0.466 115 V N 5.282 125.077 119.914 -0.199 0.000 2.405 115 V HA 0.146 4.265 4.120 -0.000 0.000 0.264 115 V C 0.802 176.749 176.094 -0.245 0.000 1.048 115 V CA -0.286 61.877 62.300 -0.228 0.000 0.966 115 V CB 0.964 32.586 31.823 -0.335 0.000 1.015 115 V HN 0.957 nan 8.190 nan 0.000 0.477 116 E N 8.142 128.256 120.200 -0.144 0.000 2.534 116 E HA -0.014 4.336 4.350 -0.000 0.000 0.264 116 E C -2.185 174.342 176.600 -0.123 0.000 0.981 116 E CA -1.014 55.322 56.400 -0.107 0.000 0.948 116 E CB 0.786 30.455 29.700 -0.052 0.000 0.934 116 E HN 0.449 nan 8.360 nan 0.000 0.459 117 P HA 0.236 nan 4.420 nan 0.000 0.291 117 P C -2.529 174.783 177.300 0.021 0.000 1.340 117 P CA -1.524 61.555 63.100 -0.036 0.000 0.799 117 P CB 0.886 32.567 31.700 -0.031 0.000 0.917 118 P HA 0.205 nan 4.420 nan 0.000 0.275 118 P C -0.190 177.137 177.300 0.044 0.000 1.228 118 P CA -0.139 62.995 63.100 0.057 0.000 0.786 118 P CB 1.341 33.090 31.700 0.082 0.000 0.927 119 E N 0.412 120.625 120.200 0.022 0.000 2.313 119 E HA 0.356 4.706 4.350 -0.000 0.000 0.276 119 E C 0.998 177.598 176.600 0.000 0.000 1.031 119 E CA 0.211 56.617 56.400 0.010 0.000 0.857 119 E CB -0.160 29.542 29.700 0.003 0.000 1.040 119 E HN 0.768 nan 8.360 nan 0.000 0.408 120 G N 4.053 112.848 108.800 -0.009 0.000 2.225 120 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.254 120 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.254 120 G C 0.181 175.055 174.900 -0.044 0.000 0.988 120 G CA 0.313 45.395 45.100 -0.030 0.000 0.625 120 G HN 0.524 nan 8.290 nan 0.000 0.527 121 I N 1.639 122.200 120.570 -0.015 0.000 2.404 121 I HA 0.506 4.676 4.170 -0.000 0.000 0.293 121 I C -0.123 176.007 176.117 0.021 0.000 0.992 121 I CA -0.715 60.573 61.300 -0.019 0.000 1.149 121 I CB 2.166 40.172 38.000 0.010 0.000 1.315 121 I HN -0.017 nan 8.210 nan 0.000 0.446 122 T N 5.381 119.925 114.554 -0.018 0.000 2.797 122 T HA 0.470 4.820 4.350 -0.000 0.000 0.279 122 T C -0.641 174.062 174.700 0.004 0.000 0.991 122 T CA -0.322 61.797 62.100 0.032 0.000 0.979 122 T CB 0.899 69.775 68.868 0.014 0.000 0.943 122 T HN 0.133 nan 8.240 nan 0.000 0.444 123 F N 2.821 122.769 119.950 -0.004 0.000 2.405 123 F HA 0.354 4.881 4.527 -0.000 0.000 0.355 123 F C 0.745 176.547 175.800 0.004 0.000 1.121 123 F CA -0.549 57.448 58.000 -0.004 0.000 1.112 123 F CB 1.042 40.034 39.000 -0.013 0.000 1.126 123 F HN 0.362 nan 8.300 nan 0.000 0.481 124 E N 4.100 124.338 120.200 0.062 0.000 2.155 124 E HA 0.285 4.635 4.350 -0.000 0.000 0.264 124 E C -1.035 175.611 176.600 0.077 0.000 0.886 124 E CA -0.515 55.924 56.400 0.065 0.000 0.752 124 E CB 2.398 32.109 29.700 0.018 0.000 1.133 124 E HN 0.208 nan 8.360 nan 0.000 0.414 125 V N 6.538 126.505 119.914 0.088 0.000 2.270 125 V HA 0.107 4.227 4.120 -0.000 0.000 0.263 125 V C -1.002 175.117 176.094 0.042 0.000 1.066 125 V CA -0.976 61.369 62.300 0.074 0.000 0.857 125 V CB 0.860 32.726 31.823 0.072 0.000 1.099 125 V HN 0.523 nan 8.190 nan 0.000 0.476 126 P HA 0.043 nan 4.420 nan 0.000 0.217 126 P C 0.325 177.636 177.300 0.018 0.000 1.151 126 P CA 1.114 64.224 63.100 0.016 0.000 0.828 126 P CB 1.085 32.789 31.700 0.007 0.000 0.788 127 E N -2.399 117.815 120.200 0.024 0.000 2.394 127 E HA 0.206 4.555 4.350 -0.000 0.000 0.266 127 E C -2.232 174.386 176.600 0.030 0.000 1.065 127 E CA -1.309 55.104 56.400 0.023 0.000 0.885 127 E CB 0.699 30.410 29.700 0.019 0.000 1.659 127 E HN -0.115 nan 8.360 nan 0.000 0.462 128 P HA -0.090 nan 4.420 nan 0.000 0.220 128 P C 1.043 178.373 177.300 0.049 0.000 1.152 128 P CA 1.563 64.685 63.100 0.036 0.000 0.812 128 P CB 0.331 32.051 31.700 0.034 0.000 0.792 129 T N -1.764 112.818 114.554 0.047 0.000 3.160 129 T HA 0.001 4.351 4.350 -0.000 0.000 0.210 129 T C 1.299 176.033 174.700 0.057 0.000 0.940 129 T CA -0.217 61.917 62.100 0.057 0.000 1.985 129 T CB -0.985 67.908 68.868 0.041 0.000 1.524 129 T HN -0.065 nan 8.240 nan 0.000 0.428 130 R N 0.865 121.390 120.500 0.041 0.000 2.678 130 R HA 0.304 4.644 4.340 -0.000 0.000 0.264 130 R C -1.448 174.874 176.300 0.036 0.000 0.995 130 R CA 0.172 56.294 56.100 0.036 0.000 1.098 130 R CB -0.190 30.121 30.300 0.018 0.000 0.949 130 R HN 0.422 nan 8.270 nan 0.000 0.422 131 V N 4.637 124.570 119.914 0.031 0.000 3.000 131 V HA 0.420 4.540 4.120 -0.000 0.000 0.300 131 V C -1.105 174.972 176.094 -0.029 0.000 1.251 131 V CA -0.886 61.429 62.300 0.024 0.000 0.972 131 V CB 2.255 34.120 31.823 0.071 0.000 1.065 131 V HN 0.970 nan 8.190 nan 0.000 0.431 132 R N 2.461 122.919 120.500 -0.071 0.000 2.725 132 R HA 0.895 5.235 4.340 -0.000 0.000 0.277 132 R C -1.952 174.178 176.300 -0.284 0.000 0.987 132 R CA -0.781 55.233 56.100 -0.143 0.000 0.901 132 R CB 2.168 32.414 30.300 -0.090 0.000 1.207 132 R HN 0.324 nan 8.270 nan 0.000 0.463 133 V N 1.765 121.465 119.914 -0.355 0.000 2.398 133 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 133 V C -0.286 175.658 176.094 -0.250 0.000 1.026 133 V CA -0.505 61.487 62.300 -0.514 0.000 0.868 133 V CB 1.658 33.145 31.823 -0.560 0.000 0.982 133 V HN 0.855 nan 8.190 nan 0.000 0.443 134 S N 2.817 118.405 115.700 -0.187 0.000 2.501 134 S HA 0.957 5.427 4.470 -0.000 0.000 0.301 134 S C 0.250 174.764 174.600 -0.143 0.000 1.096 134 S CA -0.274 57.901 58.200 -0.042 0.000 1.063 134 S CB 1.853 65.137 63.200 0.140 0.000 1.042 134 S HN 1.298 nan 8.310 nan 0.000 0.494 135 G N 0.815 109.474 108.800 -0.236 0.000 2.338 135 G HA2 0.435 4.395 3.960 -0.000 0.000 0.295 135 G HA3 0.435 4.395 3.960 -0.000 0.000 0.295 135 G C -2.106 172.625 174.900 -0.282 0.000 1.461 135 G CA -0.896 44.045 45.100 -0.265 0.000 0.817 135 G HN 0.533 nan 8.290 nan 0.000 0.556 136 I N 1.865 122.297 120.570 -0.230 0.000 2.307 136 I HA 0.678 4.848 4.170 -0.000 0.000 0.289 136 I C 0.332 176.389 176.117 -0.100 0.000 1.021 136 I CA -0.189 61.009 61.300 -0.171 0.000 1.224 136 I CB 1.302 39.209 38.000 -0.155 0.000 1.376 136 I HN 0.737 nan 8.210 nan 0.000 0.470 137 D N 3.909 124.265 120.400 -0.074 0.000 5.570 137 D HA -0.019 4.621 4.640 -0.000 0.000 0.354 137 D C 0.156 176.435 176.300 -0.035 0.000 1.917 137 D CA -0.035 53.936 54.000 -0.048 0.000 1.041 137 D CB 0.296 41.069 40.800 -0.045 0.000 1.718 137 D HN 0.423 nan 8.370 nan 0.000 0.689 138 K N -1.378 119.004 120.400 -0.031 0.000 2.510 138 K HA -0.104 4.216 4.320 -0.000 0.000 0.229 138 K C 1.137 177.729 176.600 -0.014 0.000 2.786 138 K CA 0.538 56.813 56.287 -0.020 0.000 1.420 138 K CB -0.760 31.734 32.500 -0.010 0.000 3.028 138 K HN 0.106 nan 8.250 nan 0.000 0.340 139 Q N 2.259 122.053 119.800 -0.010 0.000 2.325 139 Q HA -0.082 4.258 4.340 -0.000 0.000 0.211 139 Q C 1.269 177.266 176.000 -0.005 0.000 0.988 139 Q CA 1.886 57.687 55.803 -0.004 0.000 0.887 139 Q CB 0.108 28.844 28.738 -0.004 0.000 0.915 139 Q HN 0.257 nan 8.270 nan 0.000 0.440 140 K N -1.687 118.704 120.400 -0.015 0.000 2.141 140 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 140 K C 1.919 178.506 176.600 -0.021 0.000 1.045 140 K CA 0.777 57.054 56.287 -0.015 0.000 0.971 140 K CB 0.040 32.525 32.500 -0.026 0.000 0.795 140 K HN 0.028 nan 8.250 nan 0.000 0.459 141 V N 0.906 120.797 119.914 -0.039 0.000 2.229 141 V HA -0.168 3.952 4.120 -0.000 0.000 0.243 141 V C 2.303 178.369 176.094 -0.046 0.000 1.042 141 V CA 2.375 64.639 62.300 -0.060 0.000 1.000 141 V CB -0.734 31.046 31.823 -0.071 0.000 0.637 141 V HN 0.531 nan 8.190 nan 0.000 0.446 142 G N -1.413 107.372 108.800 -0.025 0.000 2.476 142 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.218 142 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.218 142 G C 1.518 176.428 174.900 0.017 0.000 1.164 142 G CA 0.926 46.026 45.100 -0.000 0.000 0.768 142 G HN 0.426 nan 8.290 nan 0.000 0.560 143 Q N 0.217 120.027 119.800 0.015 0.000 2.297 143 Q HA -0.047 4.293 4.340 -0.000 0.000 0.208 143 Q C 2.082 178.101 176.000 0.032 0.000 0.981 143 Q CA 0.684 56.502 55.803 0.025 0.000 0.876 143 Q CB -0.297 28.452 28.738 0.019 0.000 0.921 143 Q HN 0.352 nan 8.270 nan 0.000 0.446 144 V N 0.617 120.543 119.914 0.020 0.000 3.337 144 V HA 0.145 4.265 4.120 -0.000 0.000 0.343 144 V C 1.192 177.295 176.094 0.015 0.000 1.302 144 V CA 0.713 63.036 62.300 0.039 0.000 1.268 144 V CB -0.136 31.712 31.823 0.041 0.000 1.185 144 V HN 0.251 nan 8.190 nan 0.000 0.447 145 A N -0.046 122.785 122.820 0.018 0.000 2.108 145 A HA 0.474 4.794 4.320 -0.000 0.000 0.206 145 A C 2.199 179.834 177.584 0.085 0.000 1.212 145 A CA 1.067 53.114 52.037 0.017 0.000 0.843 145 A CB 0.024 19.061 19.000 0.062 0.000 0.902 145 A HN 0.508 nan 8.150 nan 0.000 0.477 146 A N 1.193 124.058 122.820 0.075 0.000 1.854 146 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 146 A C 1.672 179.293 177.584 0.062 0.000 1.192 146 A CA 1.450 53.529 52.037 0.070 0.000 0.611 146 A CB -0.953 18.080 19.000 0.055 0.000 0.832 146 A HN 0.644 nan 8.150 nan 0.000 0.442 147 N N -0.465 118.273 118.700 0.064 0.000 2.405 147 N HA -0.170 4.570 4.740 -0.000 0.000 0.189 147 N C 0.985 176.537 175.510 0.070 0.000 1.021 147 N CA 1.149 54.239 53.050 0.066 0.000 0.891 147 N CB -0.105 38.440 38.487 0.098 0.000 0.955 147 N HN 0.389 nan 8.380 nan 0.000 0.443 148 I N 0.362 120.981 120.570 0.082 0.000 4.791 148 I HA -0.015 4.155 4.170 -0.000 0.000 0.235 148 I C 2.237 178.384 176.117 0.051 0.000 1.007 148 I CA 0.391 61.737 61.300 0.077 0.000 1.764 148 I CB -1.368 36.695 38.000 0.105 0.000 1.526 148 I HN -0.028 nan 8.210 nan 0.000 0.462 149 R N 2.711 123.261 120.500 0.084 0.000 2.228 149 R HA -0.193 4.147 4.340 -0.000 0.000 0.259 149 R C 1.756 178.078 176.300 0.037 0.000 1.183 149 R CA 2.141 58.292 56.100 0.084 0.000 1.002 149 R CB -1.120 29.286 30.300 0.175 0.000 0.879 149 R HN 0.343 nan 8.270 nan 0.000 0.467 150 A N 0.863 123.708 122.820 0.041 0.000 2.225 150 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 150 A C 1.835 179.433 177.584 0.022 0.000 1.164 150 A CA 1.123 53.181 52.037 0.035 0.000 0.710 150 A CB -0.371 18.653 19.000 0.040 0.000 0.780 150 A HN 0.364 nan 8.150 nan 0.000 0.473 151 I N -1.506 119.048 120.570 -0.027 0.000 2.339 151 I HA 0.092 4.262 4.170 -0.000 0.000 0.245 151 I C 1.033 177.094 176.117 -0.094 0.000 1.096 151 I CA 0.953 62.178 61.300 -0.124 0.000 1.408 151 I CB -0.923 36.937 38.000 -0.234 0.000 1.092 151 I HN 0.142 nan 8.210 nan 0.000 0.423 152 R N 1.220 121.686 120.500 -0.056 0.000 2.744 152 R HA 0.315 4.655 4.340 -0.000 0.000 0.279 152 R C 0.347 176.641 176.300 -0.010 0.000 0.977 152 R CA -0.701 55.401 56.100 0.003 0.000 0.906 152 R CB 1.775 32.073 30.300 -0.004 0.000 1.197 152 R HN -0.002 nan 8.270 nan 0.000 0.463 153 K N 3.549 123.956 120.400 0.010 0.000 3.015 153 K HA 0.438 4.758 4.320 -0.000 0.000 0.340 153 K C -2.024 174.489 176.600 -0.145 0.000 1.002 153 K CA -0.507 55.755 56.287 -0.042 0.000 1.190 153 K CB -0.172 32.328 32.500 0.001 0.000 1.241 153 K HN 0.421 nan 8.250 nan 0.000 0.507 154 P HA 0.100 nan 4.420 nan 0.000 0.425 154 P C 0.694 177.966 177.300 -0.046 0.000 0.789 154 P CA 0.364 63.351 63.100 -0.188 0.000 1.985 154 P CB 0.133 31.719 31.700 -0.190 0.000 1.007 155 S N 0.249 115.890 115.700 -0.098 0.000 3.110 155 S HA 0.234 4.704 4.470 -0.000 0.000 0.253 155 S C 0.933 175.467 174.600 -0.109 0.000 1.074 155 S CA 0.072 58.123 58.200 -0.248 0.000 1.201 155 S CB -2.004 61.093 63.200 -0.172 0.000 0.889 155 S HN 0.332 nan 8.310 nan 0.000 0.490 156 A N 1.520 124.327 122.820 -0.022 0.000 3.004 156 A HA 0.251 4.571 4.320 -0.000 0.000 0.252 156 A C 0.224 177.878 177.584 0.116 0.000 1.802 156 A CA -0.438 51.631 52.037 0.053 0.000 1.424 156 A CB -1.116 17.930 19.000 0.077 0.000 1.005 156 A HN 0.637 nan 8.150 nan 0.000 0.631 157 Y N 0.847 121.058 120.300 -0.147 0.000 3.001 157 Y HA -0.284 4.266 4.550 -0.000 0.000 0.207 157 Y C 0.824 176.718 175.900 -0.009 0.000 1.231 157 Y CA 1.065 59.099 58.100 -0.110 0.000 1.024 157 Y CB -2.419 36.029 38.460 -0.020 0.000 1.267 157 Y HN 0.873 nan 8.280 nan 0.000 0.501 158 H N -1.751 117.388 119.070 0.115 0.000 2.774 158 H HA -0.252 4.304 4.556 -0.000 0.000 0.321 158 H C 1.309 176.703 175.328 0.110 0.000 1.092 158 H CA 1.304 57.421 56.048 0.114 0.000 1.130 158 H CB -0.281 29.500 29.762 0.032 0.000 1.014 158 H HN 0.469 nan 8.280 nan 0.000 0.783 159 E N -0.950 119.429 120.200 0.298 0.000 3.834 159 E HA -0.162 4.187 4.350 -0.000 0.000 0.170 159 E C 0.133 176.853 176.600 0.199 0.000 1.044 159 E CA 1.866 58.359 56.400 0.155 0.000 2.612 159 E CB -0.900 28.839 29.700 0.065 0.000 1.615 159 E HN 0.549 nan 8.360 nan 0.000 0.553 160 K N 1.373 121.856 120.400 0.139 0.000 2.218 160 K HA 0.392 4.712 4.320 -0.000 0.000 0.250 160 K C 1.063 177.877 176.600 0.357 0.000 1.024 160 K CA 0.974 57.355 56.287 0.157 0.000 0.842 160 K CB -0.675 31.932 32.500 0.179 0.000 1.041 160 K HN 0.801 nan 8.250 nan 0.000 0.522 161 G N -0.060 109.011 108.800 0.450 0.000 2.825 161 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.684 161 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.684 161 G C -0.024 175.031 174.900 0.257 0.000 1.528 161 G CA -0.139 45.102 45.100 0.235 0.000 0.963 161 G HN 0.670 nan 8.290 nan 0.000 0.577 162 I N -1.093 119.532 120.570 0.090 0.000 2.664 162 I HA 0.882 5.051 4.170 -0.000 0.000 0.308 162 I C -0.157 176.007 176.117 0.078 0.000 0.984 162 I CA -1.133 60.290 61.300 0.206 0.000 1.213 162 I CB 1.489 39.565 38.000 0.126 0.000 1.379 162 I HN 0.515 nan 8.210 nan 0.000 0.501 163 Y N 1.657 122.051 120.300 0.156 0.000 2.805 163 Y HA 0.464 5.014 4.550 -0.000 0.000 0.323 163 Y C -0.085 175.997 175.900 0.303 0.000 1.279 163 Y CA -0.653 57.571 58.100 0.207 0.000 1.103 163 Y CB 0.375 38.919 38.460 0.140 0.000 1.324 163 Y HN 0.393 nan 8.280 nan 0.000 0.498 164 Y N -0.207 120.221 120.300 0.214 0.000 2.612 164 Y HA 0.475 5.025 4.550 -0.000 0.000 0.230 164 Y C 1.524 177.476 175.900 0.086 0.000 0.993 164 Y CA 1.107 59.273 58.100 0.111 0.000 1.082 164 Y CB -0.617 37.892 38.460 0.082 0.000 1.037 164 Y HN 0.577 nan 8.280 nan 0.000 0.471 165 A N -1.371 121.624 122.820 0.292 0.000 2.680 165 A HA 0.402 4.722 4.320 -0.000 0.000 0.183 165 A C 1.122 178.776 177.584 0.117 0.000 1.506 165 A CA 0.475 52.598 52.037 0.142 0.000 1.119 165 A CB -0.934 18.125 19.000 0.099 0.000 1.424 165 A HN 0.465 nan 8.150 nan 0.000 0.540 166 G N -0.006 108.888 108.800 0.157 0.000 2.570 166 G HA2 0.469 4.429 3.960 -0.000 0.000 0.276 166 G HA3 0.469 4.429 3.960 -0.000 0.000 0.276 166 G C -0.311 174.627 174.900 0.063 0.000 1.346 166 G CA -0.211 44.942 45.100 0.088 0.000 1.034 166 G HN 0.361 nan 8.290 nan 0.000 0.512 167 E N 0.376 120.597 120.200 0.034 0.000 2.212 167 E HA 0.333 4.683 4.350 -0.000 0.000 0.268 167 E C -1.867 174.749 176.600 0.027 0.000 0.902 167 E CA -1.354 55.048 56.400 0.004 0.000 0.779 167 E CB 1.809 31.494 29.700 -0.026 0.000 1.172 167 E HN 0.413 nan 8.360 nan 0.000 0.409 168 P HA 0.155 nan 4.420 nan 0.000 0.274 168 P C -1.060 176.219 177.300 -0.035 0.000 1.256 168 P CA -0.447 62.688 63.100 0.058 0.000 0.795 168 P CB 0.920 32.596 31.700 -0.040 0.000 1.038 169 V N 2.870 122.857 119.914 0.122 0.000 2.524 169 V HA 0.178 4.298 4.120 -0.000 0.000 0.297 169 V C 1.749 178.082 176.094 0.399 0.000 1.035 169 V CA -0.852 61.518 62.300 0.116 0.000 0.867 169 V CB 1.410 33.295 31.823 0.105 0.000 1.004 169 V HN 0.723 nan 8.190 nan 0.000 0.426 170 R N 4.924 125.547 120.500 0.205 0.000 2.224 170 R HA -0.170 4.170 4.340 -0.000 0.000 0.251 170 R C 0.348 176.706 176.300 0.096 0.000 1.123 170 R CA 2.884 59.090 56.100 0.177 0.000 0.944 170 R CB -1.549 28.730 30.300 -0.034 0.000 0.910 170 R HN 1.643 nan 8.270 nan 0.000 0.440 171 L N 0.000 121.292 121.223 0.114 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502