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 3oi3_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 0.000 177.303 177.300 0.005 0.000 1.155 12 P CA 0.000 63.103 63.100 0.004 0.000 0.800 12 P CB 0.000 31.703 31.700 0.004 0.000 0.726 13 K N 0.901 121.304 120.400 0.004 0.000 2.668 13 K HA -0.314 4.006 4.320 -0.000 0.000 0.200 13 K C 1.822 178.424 176.600 0.004 0.000 0.763 13 K CA 2.688 58.977 56.287 0.004 0.000 1.047 13 K CB -1.692 30.811 32.500 0.005 0.000 1.288 13 K HN 0.502 nan 8.250 nan 0.000 0.608 14 G N 1.154 109.957 108.800 0.006 0.000 2.550 14 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.222 14 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.222 14 G C 0.964 175.866 174.900 0.003 0.000 1.113 14 G CA 1.518 46.621 45.100 0.006 0.000 0.748 14 G HN 0.422 nan 8.290 nan 0.000 0.585 15 V N -3.200 116.715 119.914 0.002 0.000 3.109 15 V HA 0.817 4.937 4.120 -0.000 0.000 0.317 15 V C -0.283 175.810 176.094 -0.002 0.000 1.074 15 V CA -0.816 61.483 62.300 -0.001 0.000 1.033 15 V CB 1.933 33.755 31.823 -0.003 0.000 1.111 15 V HN -0.007 nan 8.190 nan 0.000 0.458 16 S N 0.912 116.609 115.700 -0.004 0.000 2.737 16 S HA 0.455 4.925 4.470 -0.000 0.000 0.269 16 S C -0.773 173.824 174.600 -0.005 0.000 1.150 16 S CA -0.439 57.759 58.200 -0.003 0.000 1.077 16 S CB 1.331 64.529 63.200 -0.003 0.000 1.075 16 S HN 0.779 nan 8.310 nan 0.000 0.476 17 V N 4.147 124.058 119.914 -0.005 0.000 2.339 17 V HA 0.263 4.383 4.120 -0.000 0.000 0.261 17 V C 0.283 176.375 176.094 -0.004 0.000 1.058 17 V CA -0.347 61.950 62.300 -0.005 0.000 0.897 17 V CB 0.423 32.243 31.823 -0.006 0.000 1.052 17 V HN 0.682 nan 8.190 nan 0.000 0.480 18 E N 3.298 123.495 120.200 -0.004 0.000 2.301 18 E HA 0.424 4.774 4.350 -0.000 0.000 0.275 18 E C -0.714 175.885 176.600 -0.003 0.000 1.030 18 E CA -0.324 56.074 56.400 -0.003 0.000 0.852 18 E CB 2.430 32.129 29.700 -0.003 0.000 1.060 18 E HN 0.352 nan 8.360 nan 0.000 0.401 19 V N 2.311 122.224 119.914 -0.001 0.000 2.407 19 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 19 V C 0.172 176.267 176.094 0.002 0.000 1.018 19 V CA -0.563 61.737 62.300 0.000 0.000 0.842 19 V CB 1.286 33.111 31.823 0.002 0.000 0.996 19 V HN 0.769 nan 8.190 nan 0.000 0.426 20 A N 6.590 129.411 122.820 0.001 0.000 2.263 20 A HA 0.859 5.179 4.320 -0.000 0.000 0.318 20 A C -1.609 175.977 177.584 0.004 0.000 1.111 20 A CA -1.547 50.491 52.037 0.002 0.000 0.901 20 A CB 0.518 19.518 19.000 0.001 0.000 1.280 20 A HN 0.603 nan 8.150 nan 0.000 0.503 21 P HA -0.138 nan 4.420 nan 0.000 0.212 21 P C 0.932 178.237 177.300 0.008 0.000 1.174 21 P CA 2.380 65.484 63.100 0.007 0.000 0.934 21 P CB 0.094 31.798 31.700 0.006 0.000 0.791 22 G N -1.667 107.137 108.800 0.007 0.000 4.331 22 G HA2 0.296 4.256 3.960 -0.000 0.000 0.299 22 G HA3 0.296 4.256 3.960 -0.000 0.000 0.299 22 G C -0.013 174.889 174.900 0.003 0.000 1.158 22 G CA -0.242 44.862 45.100 0.007 0.000 0.916 22 G HN 0.116 nan 8.290 nan 0.000 0.553 23 R N -1.099 119.402 120.500 0.002 0.000 2.817 23 R HA 0.687 5.027 4.340 -0.000 0.000 0.268 23 R C -1.834 174.465 176.300 -0.002 0.000 1.027 23 R CA -0.870 55.229 56.100 -0.001 0.000 0.928 23 R CB 2.525 32.824 30.300 -0.002 0.000 1.228 23 R HN -0.046 nan 8.270 nan 0.000 0.469 24 V N 2.308 122.219 119.914 -0.005 0.000 2.555 24 V HA 0.205 4.325 4.120 -0.000 0.000 0.283 24 V C -0.830 175.259 176.094 -0.008 0.000 1.020 24 V CA -0.883 61.413 62.300 -0.006 0.000 0.883 24 V CB 1.558 33.376 31.823 -0.009 0.000 1.030 24 V HN 0.597 nan 8.190 nan 0.000 0.448 25 K N 3.113 123.509 120.400 -0.007 0.000 2.298 25 K HA 0.580 4.900 4.320 -0.000 0.000 0.280 25 K C -0.580 176.014 176.600 -0.009 0.000 1.032 25 K CA -0.308 55.974 56.287 -0.008 0.000 0.958 25 K CB 1.695 34.191 32.500 -0.006 0.000 0.978 25 K HN 0.377 nan 8.250 nan 0.000 0.472 26 V N 4.597 124.504 119.914 -0.012 0.000 2.325 26 V HA 0.137 4.257 4.120 -0.000 0.000 0.280 26 V C -0.326 175.759 176.094 -0.014 0.000 1.016 26 V CA -0.870 61.422 62.300 -0.013 0.000 0.818 26 V CB 0.826 32.639 31.823 -0.016 0.000 1.019 26 V HN 0.674 nan 8.190 nan 0.000 0.434 27 K N 2.738 123.132 120.400 -0.011 0.000 2.154 27 K HA 0.733 5.053 4.320 -0.000 0.000 0.264 27 K C 0.461 177.054 176.600 -0.012 0.000 1.008 27 K CA -0.172 56.108 56.287 -0.011 0.000 0.937 27 K CB 1.663 34.159 32.500 -0.008 0.000 1.002 27 K HN 0.765 nan 8.250 nan 0.000 0.469 28 G N 0.743 109.535 108.800 -0.013 0.000 2.687 28 G HA2 0.357 4.317 3.960 -0.000 0.000 0.291 28 G HA3 0.357 4.317 3.960 -0.000 0.000 0.291 28 G C -2.549 172.346 174.900 -0.008 0.000 1.420 28 G CA -0.934 44.159 45.100 -0.011 0.000 0.796 28 G HN 0.288 nan 8.290 nan 0.000 0.485 29 P HA 0.204 nan 4.420 nan 0.000 0.249 29 P C 1.001 178.301 177.300 -0.001 0.000 1.229 29 P CA 0.416 63.517 63.100 0.002 0.000 0.788 29 P CB 0.627 32.333 31.700 0.011 0.000 1.072 30 K N -0.449 119.941 120.400 -0.016 0.000 2.274 30 K HA 0.398 4.718 4.320 -0.000 0.000 0.219 30 K C 1.101 177.671 176.600 -0.049 0.000 1.058 30 K CA 1.137 57.401 56.287 -0.038 0.000 0.920 30 K CB -0.084 32.376 32.500 -0.067 0.000 1.124 30 K HN 0.126 nan 8.250 nan 0.000 0.464 31 G N -0.079 108.691 108.800 -0.050 0.000 2.782 31 G HA2 0.443 4.403 3.960 -0.000 0.000 0.304 31 G HA3 0.443 4.403 3.960 -0.000 0.000 0.304 31 G C -1.676 173.204 174.900 -0.034 0.000 1.315 31 G CA -0.387 44.687 45.100 -0.044 0.000 0.791 31 G HN 0.037 nan 8.290 nan 0.000 0.519 32 E N -0.452 119.730 120.200 -0.030 0.000 2.199 32 E HA 0.619 4.969 4.350 -0.000 0.000 0.265 32 E C -1.061 175.524 176.600 -0.025 0.000 0.882 32 E CA -0.507 55.878 56.400 -0.024 0.000 0.759 32 E CB 1.718 31.407 29.700 -0.017 0.000 1.148 32 E HN 0.282 nan 8.360 nan 0.000 0.412 33 L N 3.737 124.946 121.223 -0.024 0.000 2.372 33 L HA 0.386 4.726 4.340 -0.000 0.000 0.273 33 L C 0.060 176.919 176.870 -0.018 0.000 0.989 33 L CA -0.705 54.122 54.840 -0.023 0.000 0.841 33 L CB 1.607 43.649 42.059 -0.028 0.000 1.225 33 L HN 0.521 nan 8.230 nan 0.000 0.414 34 E N 1.927 122.118 120.200 -0.015 0.000 2.418 34 E HA 0.239 4.589 4.350 -0.000 0.000 0.261 34 E C -0.951 175.641 176.600 -0.012 0.000 1.070 34 E CA 0.014 56.407 56.400 -0.012 0.000 0.931 34 E CB 2.011 31.706 29.700 -0.009 0.000 0.954 34 E HN 0.225 nan 8.360 nan 0.000 0.439 35 V N 4.592 124.500 119.914 -0.010 0.000 2.482 35 V HA 0.203 4.323 4.120 -0.000 0.000 0.295 35 V C -2.303 173.786 176.094 -0.008 0.000 1.026 35 V CA -1.746 60.547 62.300 -0.011 0.000 0.856 35 V CB 1.585 33.400 31.823 -0.013 0.000 1.001 35 V HN 0.561 nan 8.190 nan 0.000 0.424 36 P HA 0.173 nan 4.420 nan 0.000 0.267 36 P C -0.505 176.791 177.300 -0.006 0.000 1.328 36 P CA 0.330 63.427 63.100 -0.006 0.000 0.990 36 P CB 0.857 32.553 31.700 -0.006 0.000 1.168 37 V N 2.477 122.388 119.914 -0.004 0.000 2.769 37 V HA 0.350 4.470 4.120 -0.000 0.000 0.312 37 V C 1.026 177.121 176.094 0.002 0.000 1.058 37 V CA -0.825 61.473 62.300 -0.003 0.000 0.952 37 V CB 1.776 33.597 31.823 -0.002 0.000 1.019 37 V HN 0.525 nan 8.190 nan 0.000 0.445 38 S N 3.105 118.808 115.700 0.004 0.000 2.566 38 S HA 0.120 4.590 4.470 -0.000 0.000 0.280 38 S C -1.427 173.183 174.600 0.017 0.000 1.343 38 S CA -0.284 57.921 58.200 0.008 0.000 1.036 38 S CB 0.763 63.968 63.200 0.009 0.000 0.866 38 S HN 0.632 nan 8.310 nan 0.000 0.526 39 P HA 0.051 nan 4.420 nan 0.000 0.221 39 P C -0.226 177.097 177.300 0.039 0.000 1.150 39 P CA 0.691 63.805 63.100 0.024 0.000 0.800 39 P CB 0.062 31.775 31.700 0.020 0.000 0.787 40 E N 0.608 120.840 120.200 0.054 0.000 1.881 40 E HA 0.139 4.489 4.350 -0.000 0.000 0.264 40 E C 0.506 177.165 176.600 0.099 0.000 1.243 40 E CA 0.420 56.875 56.400 0.093 0.000 0.965 40 E CB -0.114 29.677 29.700 0.151 0.000 1.055 40 E HN 0.060 nan 8.360 nan 0.000 0.412 41 M N 0.610 120.253 119.600 0.071 0.000 3.235 41 M HA -0.124 4.356 4.480 -0.000 0.000 0.266 41 M C 0.186 176.514 176.300 0.046 0.000 0.439 41 M CA -0.066 55.273 55.300 0.065 0.000 1.012 41 M CB -1.268 31.390 32.600 0.097 0.000 3.577 41 M HN 0.523 nan 8.290 nan 0.000 0.331 42 R N 1.421 121.942 120.500 0.035 0.000 2.916 42 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 42 R C 0.166 176.482 176.300 0.025 0.000 0.833 42 R CA 0.957 57.072 56.100 0.025 0.000 0.566 42 R CB -1.040 29.272 30.300 0.020 0.000 1.058 42 R HN 0.420 nan 8.270 nan 0.000 0.498 43 V N 0.316 120.247 119.914 0.027 0.000 2.056 43 V HA 0.239 4.359 4.120 -0.000 0.000 0.267 43 V C 1.170 177.273 176.094 0.014 0.000 1.535 43 V CA -0.609 61.706 62.300 0.026 0.000 1.475 43 V CB 0.382 32.223 31.823 0.029 0.000 1.441 43 V HN 0.157 nan 8.190 nan 0.000 0.500 44 V N 2.877 122.798 119.914 0.013 0.000 4.031 44 V HA 0.204 4.324 4.120 -0.000 0.000 0.263 44 V C 0.933 177.030 176.094 0.006 0.000 0.872 44 V CA -0.230 62.075 62.300 0.008 0.000 0.854 44 V CB 0.464 32.292 31.823 0.008 0.000 1.183 44 V HN 0.491 nan 8.190 nan 0.000 0.390 45 V N 0.918 120.835 119.914 0.005 0.000 2.547 45 V HA 0.443 4.563 4.120 -0.000 0.000 0.299 45 V C -0.521 175.576 176.094 0.005 0.000 1.040 45 V CA -0.474 61.828 62.300 0.004 0.000 0.913 45 V CB 1.526 33.351 31.823 0.002 0.000 0.992 45 V HN 0.922 nan 8.190 nan 0.000 0.449 46 E N 4.111 124.314 120.200 0.006 0.000 2.220 46 E HA 0.575 4.925 4.350 -0.000 0.000 0.256 46 E C -0.281 176.322 176.600 0.006 0.000 0.881 46 E CA -0.561 55.843 56.400 0.007 0.000 0.766 46 E CB 2.079 31.785 29.700 0.010 0.000 1.187 46 E HN 0.756 nan 8.360 nan 0.000 0.419 47 E N 0.975 121.178 120.200 0.005 0.000 4.986 47 E HA -0.217 4.133 4.350 -0.000 0.000 0.189 47 E C 0.509 177.111 176.600 0.004 0.000 1.463 47 E CA 0.883 57.286 56.400 0.004 0.000 2.419 47 E CB -0.735 28.968 29.700 0.005 0.000 2.049 47 E HN 0.735 nan 8.360 nan 0.000 0.476 48 G N 0.098 108.900 108.800 0.003 0.000 3.318 48 G HA2 0.340 4.300 3.960 -0.000 0.000 0.230 48 G HA3 0.340 4.300 3.960 -0.000 0.000 0.230 48 G C -0.055 174.846 174.900 0.003 0.000 1.317 48 G CA 0.770 45.872 45.100 0.003 0.000 1.197 48 G HN 0.627 nan 8.290 nan 0.000 0.514 49 V N -4.476 115.440 119.914 0.003 0.000 3.226 49 V HA 0.726 4.846 4.120 -0.000 0.000 0.304 49 V C -0.946 175.149 176.094 0.001 0.000 1.336 49 V CA -1.199 61.102 62.300 0.002 0.000 1.066 49 V CB 1.970 33.794 31.823 0.002 0.000 1.087 49 V HN -0.163 nan 8.190 nan 0.000 0.451 50 V N 1.727 121.639 119.914 -0.002 0.000 2.417 50 V HA 0.687 4.807 4.120 -0.000 0.000 0.291 50 V C 0.079 176.169 176.094 -0.007 0.000 1.024 50 V CA -0.402 61.895 62.300 -0.005 0.000 0.861 50 V CB 1.476 33.294 31.823 -0.009 0.000 0.985 50 V HN 1.001 nan 8.190 nan 0.000 0.436 51 R N 2.605 123.103 120.500 -0.003 0.000 2.892 51 R HA 0.869 5.209 4.340 -0.000 0.000 0.265 51 R C -1.873 174.424 176.300 -0.005 0.000 1.025 51 R CA -0.579 55.521 56.100 -0.000 0.000 0.982 51 R CB 2.381 32.690 30.300 0.016 0.000 1.185 51 R HN 0.486 nan 8.270 nan 0.000 0.484 52 V N 2.110 122.019 119.914 -0.009 0.000 2.709 52 V HA 0.426 4.546 4.120 -0.000 0.000 0.308 52 V C -1.210 174.956 176.094 0.119 0.000 1.062 52 V CA -0.483 61.798 62.300 -0.030 0.000 0.901 52 V CB 2.097 33.796 31.823 -0.206 0.000 1.003 52 V HN 0.766 nan 8.190 nan 0.000 0.425 53 E N 5.111 125.412 120.200 0.170 0.000 2.222 53 E HA 0.551 4.901 4.350 -0.000 0.000 0.267 53 E C -1.088 175.682 176.600 0.284 0.000 0.884 53 E CA -0.793 55.743 56.400 0.228 0.000 0.764 53 E CB 2.658 32.419 29.700 0.100 0.000 1.169 53 E HN 0.773 nan 8.360 nan 0.000 0.413 54 R N 1.413 121.995 120.500 0.136 0.000 2.803 54 R HA 0.555 4.895 4.340 -0.000 0.000 0.276 54 R C -2.306 173.951 176.300 -0.071 0.000 0.978 54 R CA -1.529 54.595 56.100 0.039 0.000 0.939 54 R CB 1.434 31.694 30.300 -0.068 0.000 1.179 54 R HN 0.178 nan 8.270 nan 0.000 0.472 55 P HA 0.096 nan 4.420 nan 0.000 0.275 55 P C -0.787 176.372 177.300 -0.234 0.000 1.310 55 P CA 0.058 63.062 63.100 -0.160 0.000 0.904 55 P CB 0.714 32.313 31.700 -0.168 0.000 1.381 56 S N -1.289 114.243 115.700 -0.280 0.000 2.643 56 S HA 0.436 4.906 4.470 -0.000 0.000 0.270 56 S C -1.106 173.415 174.600 -0.133 0.000 1.166 56 S CA -0.682 57.378 58.200 -0.232 0.000 0.815 56 S CB 1.105 64.090 63.200 -0.360 0.000 1.139 56 S HN -0.267 nan 8.310 nan 0.000 0.472 57 D N 1.028 121.383 120.400 -0.075 0.000 2.892 57 D HA 0.306 4.946 4.640 -0.000 0.000 0.291 57 D C -0.560 175.746 176.300 0.009 0.000 1.341 57 D CA -0.133 53.847 54.000 -0.034 0.000 0.844 57 D CB 0.406 41.182 40.800 -0.039 0.000 1.093 57 D HN 0.575 nan 8.370 nan 0.000 0.480 58 E N 0.017 120.248 120.200 0.052 0.000 2.313 58 E HA 0.285 4.635 4.350 -0.000 0.000 0.272 58 E C 1.086 177.747 176.600 0.102 0.000 1.038 58 E CA -0.625 55.832 56.400 0.094 0.000 0.863 58 E CB 1.869 31.673 29.700 0.173 0.000 1.060 58 E HN -0.152 nan 8.360 nan 0.000 0.402 59 R N 1.770 122.307 120.500 0.062 0.000 2.115 59 R HA -0.228 4.112 4.340 -0.000 0.000 0.239 59 R C 1.993 178.312 176.300 0.032 0.000 1.133 59 R CA 2.091 58.215 56.100 0.041 0.000 0.935 59 R CB -0.107 30.207 30.300 0.024 0.000 0.853 59 R HN 0.522 nan 8.270 nan 0.000 0.433 60 R N -1.603 118.902 120.500 0.009 0.000 2.154 60 R HA -0.217 4.123 4.340 -0.000 0.000 0.248 60 R C 1.994 178.200 176.300 -0.157 0.000 1.155 60 R CA 2.059 58.109 56.100 -0.085 0.000 0.979 60 R CB -0.612 29.610 30.300 -0.131 0.000 0.869 60 R HN 0.502 nan 8.270 nan 0.000 0.452 61 H N 0.205 119.284 119.070 0.016 0.000 2.361 61 H HA 0.140 4.696 4.556 -0.000 0.000 0.308 61 H C 1.866 177.217 175.328 0.040 0.000 1.053 61 H CA 0.736 56.799 56.048 0.024 0.000 1.377 61 H CB 0.183 29.949 29.762 0.007 0.000 1.434 61 H HN 0.015 nan 8.280 nan 0.000 0.548 62 K N 0.405 120.888 120.400 0.138 0.000 2.144 62 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 62 K C 2.201 178.862 176.600 0.102 0.000 1.047 62 K CA 1.848 58.189 56.287 0.091 0.000 0.927 62 K CB -0.089 32.443 32.500 0.053 0.000 0.716 62 K HN 0.151 nan 8.250 nan 0.000 0.454 63 S N 1.190 116.930 115.700 0.066 0.000 2.355 63 S HA -0.081 4.389 4.470 -0.000 0.000 0.222 63 S C 1.963 176.592 174.600 0.048 0.000 1.031 63 S CA 0.980 59.206 58.200 0.044 0.000 0.993 63 S CB -0.219 62.989 63.200 0.013 0.000 0.859 63 S HN 0.176 nan 8.310 nan 0.000 0.453 64 L N 0.797 122.047 121.223 0.044 0.000 1.961 64 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 64 L C 1.520 178.437 176.870 0.078 0.000 1.072 64 L CA 0.950 55.815 54.840 0.041 0.000 0.749 64 L CB -0.857 41.210 42.059 0.014 0.000 0.889 64 L HN 0.428 nan 8.230 nan 0.000 0.432 65 H N 0.358 119.450 119.070 0.035 0.000 3.214 65 H HA -0.045 4.511 4.556 -0.000 0.000 0.291 65 H C 0.916 176.259 175.328 0.024 0.000 0.926 65 H CA 1.393 57.462 56.048 0.035 0.000 1.409 65 H CB 0.469 30.260 29.762 0.049 0.000 1.406 65 H HN 0.470 nan 8.280 nan 0.000 0.561 66 G N 4.262 112.981 108.800 -0.135 0.000 3.047 66 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.203 66 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.203 66 G C 1.077 175.954 174.900 -0.038 0.000 1.444 66 G CA 0.220 45.291 45.100 -0.048 0.000 1.020 66 G HN 0.572 nan 8.290 nan 0.000 0.563 67 L N 1.899 123.116 121.223 -0.011 0.000 1.971 67 L HA 0.035 4.375 4.340 -0.000 0.000 0.215 67 L C 2.934 179.785 176.870 -0.032 0.000 1.072 67 L CA 3.819 58.651 54.840 -0.013 0.000 0.758 67 L CB -1.239 40.818 42.059 -0.003 0.000 0.889 67 L HN 0.526 nan 8.230 nan 0.000 0.433 68 T N -0.696 113.832 114.554 -0.044 0.000 2.674 68 T HA -0.233 4.117 4.350 -0.000 0.000 0.265 68 T C 1.931 176.579 174.700 -0.086 0.000 1.039 68 T CA 1.528 63.593 62.100 -0.058 0.000 1.150 68 T CB -0.343 68.490 68.868 -0.058 0.000 0.864 68 T HN 0.283 nan 8.240 nan 0.000 0.427 69 R N 0.509 120.918 120.500 -0.151 0.000 2.224 69 R HA -0.200 4.140 4.340 -0.000 0.000 0.251 69 R C 2.157 178.410 176.300 -0.079 0.000 1.123 69 R CA 2.300 58.306 56.100 -0.155 0.000 0.944 69 R CB -0.926 29.264 30.300 -0.183 0.000 0.910 69 R HN 0.430 nan 8.270 nan 0.000 0.440 70 T N 0.550 115.071 114.554 -0.055 0.000 5.270 70 T HA -0.065 4.285 4.350 -0.000 0.000 0.226 70 T C 1.418 176.100 174.700 -0.030 0.000 0.799 70 T CA 0.304 62.385 62.100 -0.031 0.000 2.020 70 T CB -0.435 68.422 68.868 -0.019 0.000 1.350 70 T HN 0.225 nan 8.240 nan 0.000 0.268 71 L N -0.009 121.201 121.223 -0.022 0.000 3.586 71 L HA -0.323 4.017 4.340 -0.000 0.000 0.053 71 L C 2.075 178.932 176.870 -0.021 0.000 4.224 71 L CA 2.053 56.881 54.840 -0.020 0.000 0.847 71 L CB -1.633 40.413 42.059 -0.022 0.000 3.419 71 L HN 0.524 nan 8.230 nan 0.000 0.712 72 I N -1.274 119.281 120.570 -0.026 0.000 2.132 72 I HA -0.441 3.729 4.170 -0.000 0.000 0.238 72 I C 2.553 178.657 176.117 -0.021 0.000 1.012 72 I CA 2.707 63.992 61.300 -0.025 0.000 1.288 72 I CB -1.792 36.189 38.000 -0.031 0.000 0.997 72 I HN 0.687 nan 8.210 nan 0.000 0.402 73 A N 1.161 123.967 122.820 -0.023 0.000 1.903 73 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 73 A C 1.978 179.554 177.584 -0.013 0.000 1.191 73 A CA 2.372 54.399 52.037 -0.017 0.000 0.638 73 A CB -0.868 18.122 19.000 -0.016 0.000 0.823 73 A HN 0.580 nan 8.150 nan 0.000 0.451 74 N N 0.024 118.716 118.700 -0.013 0.000 2.459 74 N HA -0.002 4.737 4.740 -0.000 0.000 0.181 74 N C 1.668 177.167 175.510 -0.017 0.000 1.046 74 N CA 1.216 54.259 53.050 -0.012 0.000 0.904 74 N CB -0.411 38.070 38.487 -0.011 0.000 0.964 74 N HN 0.542 nan 8.380 nan 0.000 0.444 75 A N 0.537 123.345 122.820 -0.019 0.000 1.930 75 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 75 A C 2.446 180.017 177.584 -0.021 0.000 1.176 75 A CA 0.604 52.628 52.037 -0.022 0.000 0.632 75 A CB -0.525 18.463 19.000 -0.020 0.000 0.819 75 A HN 0.043 nan 8.150 nan 0.000 0.445 76 V N 0.795 120.700 119.914 -0.016 0.000 2.214 76 V HA -0.303 3.817 4.120 -0.000 0.000 0.245 76 V C 2.416 178.505 176.094 -0.009 0.000 1.047 76 V CA 2.416 64.709 62.300 -0.012 0.000 0.998 76 V CB -0.733 31.085 31.823 -0.009 0.000 0.633 76 V HN 0.540 nan 8.190 nan 0.000 0.446 77 K N 0.191 120.588 120.400 -0.005 0.000 2.211 77 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 77 K C 2.176 178.771 176.600 -0.008 0.000 1.047 77 K CA 1.310 57.599 56.287 0.003 0.000 0.935 77 K CB -0.699 31.807 32.500 0.009 0.000 0.728 77 K HN 0.595 nan 8.250 nan 0.000 0.452 78 G N 1.543 110.329 108.800 -0.024 0.000 2.491 78 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 78 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 78 G C 1.575 176.431 174.900 -0.074 0.000 1.180 78 G CA 1.512 46.581 45.100 -0.051 0.000 0.774 78 G HN 0.306 nan 8.290 nan 0.000 0.562 79 V N -2.585 117.298 119.914 -0.052 0.000 3.354 79 V HA 0.335 4.455 4.120 -0.000 0.000 0.258 79 V C 1.801 177.880 176.094 -0.024 0.000 1.159 79 V CA 1.316 63.585 62.300 -0.052 0.000 1.125 79 V CB 0.228 32.028 31.823 -0.038 0.000 0.774 79 V HN 0.196 nan 8.190 nan 0.000 0.464 80 S N 1.504 117.200 115.700 -0.007 0.000 3.456 80 S HA 0.201 4.671 4.470 -0.000 0.000 0.229 80 S C 0.362 174.990 174.600 0.048 0.000 1.416 80 S CA -0.014 58.196 58.200 0.017 0.000 1.197 80 S CB -1.606 61.602 63.200 0.014 0.000 1.201 80 S HN 0.814 nan 8.310 nan 0.000 0.479 81 E N -0.171 120.068 120.200 0.065 0.000 2.252 81 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 81 E C 0.069 176.813 176.600 0.239 0.000 1.352 81 E CA 0.457 56.976 56.400 0.199 0.000 0.682 81 E CB -1.651 28.156 29.700 0.178 0.000 1.142 81 E HN 0.564 nan 8.360 nan 0.000 0.367 82 G N 0.207 109.083 108.800 0.126 0.000 2.675 82 G HA2 0.497 4.457 3.960 -0.000 0.000 0.297 82 G HA3 0.497 4.457 3.960 -0.000 0.000 0.297 82 G C -0.478 174.465 174.900 0.070 0.000 1.399 82 G CA -0.520 44.661 45.100 0.134 0.000 0.981 82 G HN 0.111 nan 8.290 nan 0.000 0.519 83 Y N 2.177 122.461 120.300 -0.028 0.000 2.610 83 Y HA 0.472 5.022 4.550 -0.000 0.000 0.234 83 Y C 1.686 177.555 175.900 -0.051 0.000 1.050 83 Y CA 0.290 58.367 58.100 -0.040 0.000 1.381 83 Y CB -0.417 38.019 38.460 -0.039 0.000 1.187 83 Y HN 0.890 nan 8.280 nan 0.000 0.495 84 S N 0.797 116.590 115.700 0.155 0.000 3.960 84 S HA -0.187 4.283 4.470 -0.000 0.000 0.671 84 S C -0.449 174.144 174.600 -0.011 0.000 1.405 84 S CA -0.250 57.978 58.200 0.047 0.000 1.519 84 S CB -0.964 62.257 63.200 0.035 0.000 0.362 84 S HN 0.941 nan 8.310 nan 0.000 1.244 85 K N 0.474 120.850 120.400 -0.039 0.000 6.004 85 K HA -0.160 4.160 4.320 -0.000 0.000 0.832 85 K C -0.646 175.864 176.600 -0.150 0.000 1.898 85 K CA 1.376 57.598 56.287 -0.108 0.000 1.619 85 K CB -1.645 30.778 32.500 -0.128 0.000 2.304 85 K HN 1.225 nan 8.250 nan 0.000 0.279 86 E N 4.543 124.649 120.200 -0.157 0.000 2.366 86 E HA 0.640 4.990 4.350 -0.000 0.000 0.278 86 E C -1.011 175.511 176.600 -0.130 0.000 0.923 86 E CA -1.176 55.148 56.400 -0.127 0.000 0.761 86 E CB 1.546 31.210 29.700 -0.060 0.000 1.231 86 E HN 0.280 nan 8.360 nan 0.000 0.443 87 L N 1.248 122.419 121.223 -0.087 0.000 2.354 87 L HA 0.499 4.839 4.340 -0.000 0.000 0.264 87 L C -0.197 176.706 176.870 0.055 0.000 1.008 87 L CA -0.869 53.956 54.840 -0.025 0.000 0.819 87 L CB 1.451 43.474 42.059 -0.059 0.000 1.339 87 L HN 0.446 nan 8.230 nan 0.000 0.420 88 L N 1.562 122.869 121.223 0.139 0.000 2.585 88 L HA 0.508 4.848 4.340 -0.000 0.000 0.260 88 L C 0.360 177.353 176.870 0.206 0.000 1.085 88 L CA -0.310 54.623 54.840 0.156 0.000 0.913 88 L CB 1.471 43.623 42.059 0.156 0.000 1.638 88 L HN 0.687 nan 8.230 nan 0.000 0.531 89 I N -2.180 118.522 120.570 0.220 0.000 3.194 89 I HA 0.352 4.522 4.170 -0.000 0.000 0.281 89 I C -0.712 175.582 176.117 0.295 0.000 0.940 89 I CA -0.323 61.127 61.300 0.251 0.000 2.252 89 I CB -0.851 37.265 38.000 0.194 0.000 1.665 89 I HN 0.377 nan 8.210 nan 0.000 0.450 90 K N 2.136 122.641 120.400 0.175 0.000 7.188 90 K HA 0.136 4.456 4.320 -0.000 0.000 0.734 90 K C 0.105 176.718 176.600 0.021 0.000 2.514 90 K CA 1.070 57.411 56.287 0.089 0.000 1.818 90 K CB -1.782 30.758 32.500 0.068 0.000 2.025 90 K HN 1.343 nan 8.250 nan 0.000 0.292 91 G N 0.728 109.425 108.800 -0.171 0.000 2.483 91 G HA2 0.385 4.345 3.960 -0.000 0.000 0.090 91 G HA3 0.385 4.345 3.960 -0.000 0.000 0.090 91 G C -0.373 174.234 174.900 -0.488 0.000 0.984 91 G CA 0.123 44.867 45.100 -0.593 0.000 1.325 91 G HN 0.354 nan 8.290 nan 0.000 0.561 92 I N -0.199 120.021 120.570 -0.582 0.000 2.273 92 I HA 0.378 4.548 4.170 -0.000 0.000 0.274 92 I C 2.448 178.557 176.117 -0.014 0.000 0.416 92 I CA 0.858 62.026 61.300 -0.222 0.000 3.271 92 I CB -0.581 37.303 38.000 -0.194 0.000 1.537 92 I HN 0.583 nan 8.210 nan 0.000 0.545 93 G N 0.946 109.809 108.800 0.105 0.000 2.653 93 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.212 93 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.212 93 G C 0.122 175.157 174.900 0.224 0.000 1.138 93 G CA 0.212 45.396 45.100 0.140 0.000 0.782 93 G HN 0.250 nan 8.290 nan 0.000 0.535 94 Y N 1.482 121.768 120.300 -0.022 0.000 2.802 94 Y HA 0.218 4.768 4.550 -0.000 0.000 0.333 94 Y C 1.309 177.197 175.900 -0.019 0.000 1.244 94 Y CA -0.454 57.627 58.100 -0.031 0.000 1.558 94 Y CB -0.114 38.331 38.460 -0.024 0.000 1.233 94 Y HN 0.478 nan 8.280 nan 0.000 0.547 95 R N 1.145 121.695 120.500 0.082 0.000 3.263 95 R HA 0.956 5.296 4.340 -0.000 0.000 0.262 95 R C -1.806 174.495 176.300 0.002 0.000 0.996 95 R CA -1.155 54.973 56.100 0.046 0.000 0.858 95 R CB 0.944 31.269 30.300 0.042 0.000 1.538 95 R HN 0.487 nan 8.270 nan 0.000 0.419 96 A N 0.304 123.128 122.820 0.006 0.000 2.606 96 A HA 0.778 5.098 4.320 -0.000 0.000 0.293 96 A C -1.476 176.108 177.584 -0.001 0.000 1.082 96 A CA -0.961 51.074 52.037 -0.004 0.000 0.685 96 A CB 1.956 20.965 19.000 0.015 0.000 1.284 96 A HN 0.555 nan 8.150 nan 0.000 0.408 97 R N 0.955 121.449 120.500 -0.011 0.000 2.500 97 R HA 0.317 4.657 4.340 -0.000 0.000 0.299 97 R C -1.496 174.798 176.300 -0.010 0.000 1.038 97 R CA -0.903 55.191 56.100 -0.010 0.000 0.903 97 R CB 1.606 31.894 30.300 -0.020 0.000 1.177 97 R HN 0.511 nan 8.270 nan 0.000 0.455 98 L N 4.245 125.471 121.223 0.006 0.000 2.694 98 L HA 0.005 4.345 4.340 -0.000 0.000 0.287 98 L C -0.024 176.843 176.870 -0.005 0.000 1.249 98 L CA 0.566 55.413 54.840 0.011 0.000 1.177 98 L CB 0.105 42.179 42.059 0.025 0.000 1.435 98 L HN 0.366 nan 8.230 nan 0.000 0.440 99 V N 5.111 125.011 119.914 -0.024 0.000 2.229 99 V HA 0.430 4.550 4.120 -0.000 0.000 0.245 99 V C 1.346 177.425 176.094 -0.026 0.000 1.243 99 V CA 0.673 62.956 62.300 -0.028 0.000 1.176 99 V CB -0.701 31.098 31.823 -0.040 0.000 1.323 99 V HN 1.027 nan 8.190 nan 0.000 0.499 100 G N 5.371 114.164 108.800 -0.011 0.000 2.557 100 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.292 100 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.292 100 G C 0.652 175.553 174.900 0.002 0.000 1.162 100 G CA 0.396 45.493 45.100 -0.006 0.000 0.964 100 G HN 0.539 nan 8.290 nan 0.000 0.541 101 R N 1.508 122.007 120.500 -0.002 0.000 2.515 101 R HA 0.604 4.944 4.340 -0.000 0.000 0.294 101 R C 0.823 177.110 176.300 -0.022 0.000 1.021 101 R CA 0.557 56.666 56.100 0.014 0.000 1.081 101 R CB 0.318 30.631 30.300 0.023 0.000 1.263 101 R HN 0.770 nan 8.270 nan 0.000 0.557 102 A N 0.700 123.481 122.820 -0.066 0.000 2.468 102 A HA 0.838 5.158 4.320 -0.000 0.000 0.270 102 A C -1.174 176.300 177.584 -0.185 0.000 1.217 102 A CA -0.668 51.267 52.037 -0.170 0.000 0.908 102 A CB 1.231 20.147 19.000 -0.141 0.000 1.423 102 A HN 0.241 nan 8.150 nan 0.000 0.459 103 L N -0.918 120.143 121.223 -0.270 0.000 2.591 103 L HA 0.657 4.997 4.340 -0.000 0.000 0.257 103 L C -1.023 175.750 176.870 -0.162 0.000 0.935 103 L CA -0.395 54.333 54.840 -0.186 0.000 0.873 103 L CB 1.974 43.934 42.059 -0.164 0.000 1.397 103 L HN 0.947 nan 8.230 nan 0.000 0.414 104 E N 5.145 125.288 120.200 -0.095 0.000 2.238 104 E HA 0.588 4.938 4.350 -0.000 0.000 0.267 104 E C -1.837 174.719 176.600 -0.075 0.000 0.887 104 E CA -0.998 55.350 56.400 -0.086 0.000 0.769 104 E CB 2.027 31.679 29.700 -0.079 0.000 1.187 104 E HN 0.664 nan 8.360 nan 0.000 0.416 105 L N 2.313 123.481 121.223 -0.092 0.000 2.342 105 L HA 0.337 4.677 4.340 -0.000 0.000 0.276 105 L C 0.103 176.871 176.870 -0.170 0.000 0.997 105 L CA -0.909 53.860 54.840 -0.118 0.000 0.838 105 L CB 0.076 42.055 42.059 -0.132 0.000 1.224 105 L HN 0.714 nan 8.230 nan 0.000 0.416 106 T N 0.152 114.615 114.554 -0.151 0.000 2.743 106 T HA 0.421 4.771 4.350 -0.000 0.000 0.290 106 T C 0.498 175.024 174.700 -0.291 0.000 0.908 106 T CA -0.378 61.620 62.100 -0.170 0.000 1.092 106 T CB 0.343 69.154 68.868 -0.096 0.000 0.882 106 T HN 0.654 nan 8.240 nan 0.000 0.531 107 V N 0.741 120.351 119.914 -0.507 0.000 2.575 107 V HA 0.765 4.885 4.120 -0.000 0.000 0.281 107 V C 1.049 176.582 176.094 -0.934 0.000 1.087 107 V CA -0.190 61.464 62.300 -1.077 0.000 1.193 107 V CB -0.307 30.795 31.823 -1.201 0.000 1.426 107 V HN 1.276 nan 8.190 nan 0.000 0.623 108 G N 0.283 108.904 108.800 -0.299 0.000 2.194 108 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 108 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 108 G C -0.185 174.831 174.900 0.193 0.000 0.987 108 G CA 0.245 45.374 45.100 0.047 0.000 0.635 108 G HN 0.514 nan 8.290 nan 0.000 0.520 109 F N 1.186 121.123 119.950 -0.022 0.000 2.251 109 F HA 0.653 5.180 4.527 0.000 0.000 0.302 109 F C 1.826 177.640 175.800 0.023 0.000 1.143 109 F CA -0.384 57.618 58.000 0.003 0.000 1.104 109 F CB 0.386 39.382 39.000 -0.007 0.000 1.516 109 F HN -0.046 nan 8.300 nan 0.000 0.511 110 S N -2.041 113.809 115.700 0.251 0.000 2.556 110 S HA 0.048 4.518 4.470 -0.000 0.000 0.216 110 S C -0.331 174.391 174.600 0.204 0.000 0.970 110 S CA 0.292 58.590 58.200 0.164 0.000 0.912 110 S CB -0.391 62.874 63.200 0.107 0.000 0.790 110 S HN 0.550 nan 8.310 nan 0.000 0.504 111 H N 1.414 120.550 119.070 0.110 0.000 2.947 111 H HA 0.371 4.927 4.556 -0.000 0.000 0.354 111 H C -2.875 172.496 175.328 0.072 0.000 1.085 111 H CA -1.503 54.587 56.048 0.070 0.000 1.253 111 H CB 1.454 31.244 29.762 0.047 0.000 1.757 111 H HN -0.102 nan 8.280 nan 0.000 0.523 112 P HA -0.018 nan 4.420 nan 0.000 0.266 112 P C -0.599 176.688 177.300 -0.021 0.000 1.195 112 P CA -0.118 62.889 63.100 -0.155 0.000 0.768 112 P CB 0.878 32.437 31.700 -0.235 0.000 0.838 113 V N 4.377 124.284 119.914 -0.012 0.000 2.353 113 V HA 0.046 4.166 4.120 -0.000 0.000 0.264 113 V C 0.657 176.739 176.094 -0.019 0.000 1.049 113 V CA -0.546 61.771 62.300 0.029 0.000 0.896 113 V CB 1.033 32.869 31.823 0.020 0.000 1.025 113 V HN 0.269 nan 8.190 nan 0.000 0.475 114 V N 6.614 126.527 119.914 -0.001 0.000 2.439 114 V HA 0.205 4.325 4.120 -0.000 0.000 0.271 114 V C 0.251 176.298 176.094 -0.078 0.000 1.040 114 V CA -0.171 62.100 62.300 -0.047 0.000 1.002 114 V CB 1.244 33.054 31.823 -0.021 0.000 1.000 114 V HN 0.587 nan 8.190 nan 0.000 0.477 115 V N 4.878 124.699 119.914 -0.156 0.000 2.435 115 V HA 0.315 4.435 4.120 -0.000 0.000 0.290 115 V C 0.420 176.327 176.094 -0.311 0.000 1.030 115 V CA -0.635 61.542 62.300 -0.206 0.000 0.881 115 V CB 1.618 33.296 31.823 -0.242 0.000 0.983 115 V HN 0.945 nan 8.190 nan 0.000 0.445 116 E N 6.371 126.450 120.200 -0.201 0.000 2.409 116 E HA 0.202 4.552 4.350 -0.000 0.000 0.257 116 E C -2.323 174.127 176.600 -0.249 0.000 1.150 116 E CA -1.409 54.885 56.400 -0.176 0.000 0.942 116 E CB 1.161 30.818 29.700 -0.071 0.000 0.979 116 E HN 0.452 nan 8.360 nan 0.000 0.447 117 P HA 0.307 nan 4.420 nan 0.000 0.235 117 P C -2.639 174.711 177.300 0.083 0.000 1.706 117 P CA -1.743 61.372 63.100 0.025 0.000 1.212 117 P CB 0.915 32.627 31.700 0.019 0.000 1.520 118 P HA 0.063 nan 4.420 nan 0.000 0.268 118 P C 0.286 177.621 177.300 0.058 0.000 1.208 118 P CA 0.159 63.300 63.100 0.069 0.000 0.777 118 P CB 0.866 32.611 31.700 0.074 0.000 0.875 119 E N 0.809 121.028 120.200 0.032 0.000 2.534 119 E HA 0.138 4.488 4.350 -0.000 0.000 0.264 119 E C 1.487 178.096 176.600 0.015 0.000 0.981 119 E CA 1.821 58.233 56.400 0.020 0.000 0.948 119 E CB -0.614 29.092 29.700 0.010 0.000 0.934 119 E HN 0.766 nan 8.360 nan 0.000 0.459 120 G N 3.890 112.694 108.800 0.006 0.000 2.284 120 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 120 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 120 G C 0.222 175.112 174.900 -0.017 0.000 0.997 120 G CA 0.244 45.335 45.100 -0.014 0.000 0.621 120 G HN 0.485 nan 8.290 nan 0.000 0.534 121 I N 2.535 123.116 120.570 0.017 0.000 2.325 121 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 121 I C 0.412 176.568 176.117 0.065 0.000 1.019 121 I CA 0.102 61.413 61.300 0.019 0.000 1.302 121 I CB 0.962 38.998 38.000 0.059 0.000 1.401 121 I HN 0.036 nan 8.210 nan 0.000 0.485 122 T N 6.936 121.495 114.554 0.007 0.000 2.795 122 T HA 0.469 4.819 4.350 -0.000 0.000 0.282 122 T C -0.416 174.287 174.700 0.004 0.000 0.980 122 T CA -0.294 61.839 62.100 0.055 0.000 1.012 122 T CB 0.904 69.798 68.868 0.043 0.000 0.936 122 T HN 0.131 nan 8.240 nan 0.000 0.457 123 F N 2.154 122.108 119.950 0.006 0.000 2.426 123 F HA 0.400 4.927 4.527 -0.000 0.000 0.348 123 F C 0.665 176.468 175.800 0.005 0.000 1.124 123 F CA -0.626 57.375 58.000 0.000 0.000 1.008 123 F CB 1.340 40.336 39.000 -0.007 0.000 1.139 123 F HN 0.525 nan 8.300 nan 0.000 0.452 124 E N 3.237 123.501 120.200 0.107 0.000 2.246 124 E HA 0.473 4.823 4.350 -0.000 0.000 0.266 124 E C -1.438 175.201 176.600 0.065 0.000 0.880 124 E CA -0.817 55.629 56.400 0.078 0.000 0.762 124 E CB 2.863 32.585 29.700 0.035 0.000 1.180 124 E HN 0.206 nan 8.360 nan 0.000 0.416 125 V N 5.214 125.167 119.914 0.064 0.000 2.357 125 V HA 0.228 4.348 4.120 -0.000 0.000 0.284 125 V C -1.358 174.752 176.094 0.027 0.000 1.018 125 V CA -1.153 61.174 62.300 0.046 0.000 0.841 125 V CB 0.995 32.847 31.823 0.048 0.000 0.991 125 V HN 0.666 nan 8.190 nan 0.000 0.437 126 P HA 0.160 nan 4.420 nan 0.000 0.273 126 P C 0.056 177.363 177.300 0.013 0.000 1.324 126 P CA 0.050 63.156 63.100 0.010 0.000 0.728 126 P CB 0.358 32.061 31.700 0.005 0.000 1.614 127 E N 0.478 120.686 120.200 0.012 0.000 2.408 127 E HA 0.043 4.393 4.350 -0.000 0.000 0.259 127 E C -1.546 175.067 176.600 0.021 0.000 1.110 127 E CA -1.496 54.913 56.400 0.015 0.000 0.929 127 E CB -0.377 29.332 29.700 0.014 0.000 0.971 127 E HN 0.326 nan 8.360 nan 0.000 0.438 128 P HA -0.073 nan 4.420 nan 0.000 0.242 128 P C 0.847 178.168 177.300 0.036 0.000 1.197 128 P CA 0.977 64.092 63.100 0.026 0.000 0.765 128 P CB 0.078 31.791 31.700 0.022 0.000 0.936 129 T N -3.941 110.636 114.554 0.038 0.000 3.031 129 T HA 0.100 4.450 4.350 -0.000 0.000 0.254 129 T C 1.201 175.933 174.700 0.052 0.000 1.060 129 T CA 0.067 62.198 62.100 0.052 0.000 1.135 129 T CB 0.087 68.982 68.868 0.046 0.000 0.896 129 T HN 0.011 nan 8.240 nan 0.000 0.472 130 R N 0.336 120.859 120.500 0.038 0.000 2.536 130 R HA 0.651 4.991 4.340 -0.000 0.000 0.279 130 R C -1.760 174.557 176.300 0.028 0.000 1.001 130 R CA -0.533 55.587 56.100 0.033 0.000 1.027 130 R CB 1.376 31.688 30.300 0.021 0.000 1.096 130 R HN 0.106 nan 8.270 nan 0.000 0.502 131 V N 3.851 123.775 119.914 0.017 0.000 2.711 131 V HA 0.404 4.523 4.120 -0.000 0.000 0.304 131 V C -0.630 175.441 176.094 -0.038 0.000 1.097 131 V CA -0.795 61.511 62.300 0.010 0.000 0.906 131 V CB 1.937 33.782 31.823 0.037 0.000 1.015 131 V HN 0.797 nan 8.190 nan 0.000 0.427 132 R N 2.556 123.026 120.500 -0.050 0.000 2.598 132 R HA 0.833 5.173 4.340 -0.000 0.000 0.279 132 R C -1.343 174.847 176.300 -0.184 0.000 0.984 132 R CA -0.745 55.297 56.100 -0.095 0.000 0.999 132 R CB 2.367 32.633 30.300 -0.056 0.000 1.114 132 R HN 0.467 nan 8.270 nan 0.000 0.493 133 V N 1.984 121.750 119.914 -0.247 0.000 2.409 133 V HA 0.207 4.327 4.120 -0.000 0.000 0.290 133 V C -0.322 175.643 176.094 -0.215 0.000 1.017 133 V CA -0.743 61.319 62.300 -0.396 0.000 0.841 133 V CB 1.548 33.018 31.823 -0.588 0.000 1.003 133 V HN 0.812 nan 8.190 nan 0.000 0.426 134 S N 2.830 118.449 115.700 -0.135 0.000 2.610 134 S HA 0.895 5.365 4.470 -0.000 0.000 0.273 134 S C 0.364 174.909 174.600 -0.091 0.000 1.274 134 S CA -0.362 57.832 58.200 -0.010 0.000 1.023 134 S CB 1.813 65.089 63.200 0.128 0.000 0.962 134 S HN 1.261 nan 8.310 nan 0.000 0.523 135 G N 0.190 108.910 108.800 -0.133 0.000 2.717 135 G HA2 0.449 4.409 3.960 -0.000 0.000 0.300 135 G HA3 0.449 4.409 3.960 -0.000 0.000 0.300 135 G C -0.644 174.136 174.900 -0.199 0.000 1.424 135 G CA -0.909 44.099 45.100 -0.152 0.000 1.033 135 G HN 0.536 nan 8.290 nan 0.000 0.577 136 I N 1.518 121.975 120.570 -0.188 0.000 3.496 136 I HA 0.197 4.367 4.170 -0.000 0.000 0.301 136 I C 0.763 176.815 176.117 -0.109 0.000 1.217 136 I CA 0.731 61.926 61.300 -0.174 0.000 1.258 136 I CB -0.581 37.336 38.000 -0.139 0.000 1.047 136 I HN 0.600 nan 8.210 nan 0.000 0.502 137 D N -0.544 119.799 120.400 -0.095 0.000 3.576 137 D HA 0.384 5.024 4.640 -0.000 0.000 0.159 137 D C 1.164 177.435 176.300 -0.048 0.000 1.244 137 D CA -0.402 53.561 54.000 -0.061 0.000 1.449 137 D CB 0.978 41.748 40.800 -0.051 0.000 1.315 137 D HN -0.062 nan 8.370 nan 0.000 0.294 138 K N -1.782 118.595 120.400 -0.039 0.000 2.390 138 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 138 K C 1.307 177.896 176.600 -0.018 0.000 2.732 138 K CA 0.684 56.954 56.287 -0.027 0.000 1.329 138 K CB -1.007 31.482 32.500 -0.018 0.000 2.972 138 K HN 0.139 nan 8.250 nan 0.000 0.314 139 Q N 2.277 122.069 119.800 -0.014 0.000 2.084 139 Q HA -0.211 4.129 4.340 -0.000 0.000 0.215 139 Q C 1.414 177.409 176.000 -0.009 0.000 1.020 139 Q CA 2.888 58.687 55.803 -0.007 0.000 0.887 139 Q CB -0.160 28.573 28.738 -0.008 0.000 0.975 139 Q HN 0.378 nan 8.270 nan 0.000 0.413 140 K N -0.737 119.654 120.400 -0.015 0.000 1.964 140 K HA -0.114 4.206 4.320 -0.000 0.000 0.218 140 K C 2.123 178.705 176.600 -0.029 0.000 1.043 140 K CA 1.389 57.667 56.287 -0.016 0.000 0.966 140 K CB -0.827 31.662 32.500 -0.018 0.000 0.739 140 K HN 0.138 nan 8.250 nan 0.000 0.443 141 V N 1.152 121.035 119.914 -0.051 0.000 2.230 141 V HA -0.357 3.763 4.120 -0.000 0.000 0.256 141 V C 2.371 178.423 176.094 -0.071 0.000 1.064 141 V CA 2.429 64.681 62.300 -0.081 0.000 1.050 141 V CB -1.242 30.532 31.823 -0.081 0.000 0.666 141 V HN 0.754 nan 8.190 nan 0.000 0.457 142 G N -1.791 106.984 108.800 -0.042 0.000 2.556 142 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.220 142 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.220 142 G C 1.478 176.375 174.900 -0.006 0.000 1.156 142 G CA 1.259 46.349 45.100 -0.017 0.000 0.766 142 G HN 0.495 nan 8.290 nan 0.000 0.583 143 Q N 0.124 119.923 119.800 -0.002 0.000 2.002 143 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 143 Q C 3.048 179.053 176.000 0.009 0.000 0.988 143 Q CA 1.586 57.397 55.803 0.012 0.000 0.843 143 Q CB -0.922 27.824 28.738 0.013 0.000 0.908 143 Q HN 0.352 nan 8.270 nan 0.000 0.420 144 V N 1.256 121.167 119.914 -0.005 0.000 2.568 144 V HA -0.286 3.834 4.120 -0.000 0.000 0.253 144 V C 2.395 178.474 176.094 -0.025 0.000 1.072 144 V CA 1.521 63.827 62.300 0.011 0.000 1.084 144 V CB -1.268 30.561 31.823 0.010 0.000 0.676 144 V HN 0.369 nan 8.190 nan 0.000 0.469 145 A N 0.471 123.235 122.820 -0.092 0.000 1.841 145 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 145 A C 2.511 180.062 177.584 -0.055 0.000 1.199 145 A CA 2.506 54.448 52.037 -0.158 0.000 0.621 145 A CB -1.166 17.665 19.000 -0.282 0.000 0.835 145 A HN 0.596 nan 8.150 nan 0.000 0.445 146 A N 0.289 123.124 122.820 0.025 0.000 1.863 146 A HA -0.368 3.952 4.320 -0.000 0.000 0.218 146 A C 1.846 179.463 177.584 0.055 0.000 1.233 146 A CA 2.390 54.477 52.037 0.083 0.000 0.655 146 A CB -1.528 17.519 19.000 0.079 0.000 0.839 146 A HN 0.772 nan 8.150 nan 0.000 0.454 147 N N -0.323 118.405 118.700 0.047 0.000 2.103 147 N HA -0.249 4.491 4.740 -0.000 0.000 0.200 147 N C 1.636 177.179 175.510 0.055 0.000 1.016 147 N CA 1.796 54.878 53.050 0.054 0.000 0.890 147 N CB -0.492 38.035 38.487 0.068 0.000 1.075 147 N HN 0.436 nan 8.380 nan 0.000 0.506 148 I N 1.218 121.827 120.570 0.065 0.000 2.118 148 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 148 I C 2.510 178.636 176.117 0.015 0.000 1.070 148 I CA 1.554 62.891 61.300 0.062 0.000 1.327 148 I CB -1.218 36.818 38.000 0.060 0.000 1.034 148 I HN 0.341 nan 8.210 nan 0.000 0.405 149 R N 1.648 122.155 120.500 0.012 0.000 2.280 149 R HA 0.068 4.408 4.340 -0.000 0.000 0.207 149 R C 2.160 178.461 176.300 0.002 0.000 1.043 149 R CA 1.114 57.220 56.100 0.009 0.000 1.006 149 R CB -0.363 29.995 30.300 0.096 0.000 0.885 149 R HN 0.218 nan 8.270 nan 0.000 0.467 150 A N 2.203 125.037 122.820 0.023 0.000 1.908 150 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 150 A C 1.952 179.552 177.584 0.027 0.000 1.181 150 A CA 1.493 53.547 52.037 0.028 0.000 0.627 150 A CB -0.448 18.576 19.000 0.040 0.000 0.818 150 A HN 0.321 nan 8.150 nan 0.000 0.445 151 I N -0.803 119.775 120.570 0.014 0.000 2.109 151 I HA -0.238 3.932 4.170 -0.000 0.000 0.233 151 I C 1.794 177.896 176.117 -0.026 0.000 1.005 151 I CA 1.701 63.004 61.300 0.006 0.000 1.294 151 I CB -1.635 36.301 38.000 -0.106 0.000 1.005 151 I HN 0.259 nan 8.210 nan 0.000 0.392 152 R N 0.710 121.136 120.500 -0.123 0.000 2.601 152 R HA 0.316 4.656 4.340 -0.000 0.000 0.220 152 R C 0.789 177.034 176.300 -0.092 0.000 1.329 152 R CA -0.278 55.753 56.100 -0.114 0.000 1.043 152 R CB 0.426 30.618 30.300 -0.181 0.000 1.807 152 R HN 0.312 nan 8.270 nan 0.000 0.537 153 K N -1.375 118.950 120.400 -0.124 0.000 1.902 153 K HA 0.492 4.812 4.320 -0.000 0.000 0.309 153 K C -2.252 174.213 176.600 -0.226 0.000 0.941 153 K CA -0.464 55.753 56.287 -0.117 0.000 0.607 153 K CB -0.213 32.267 32.500 -0.033 0.000 3.432 153 K HN 0.438 nan 8.250 nan 0.000 1.214 154 P HA 0.248 nan 4.420 nan 0.000 0.508 154 P C 0.582 177.928 177.300 0.076 0.000 1.021 154 P CA 0.521 63.588 63.100 -0.055 0.000 2.265 154 P CB 0.992 32.725 31.700 0.055 0.000 1.196 155 S N 0.186 115.929 115.700 0.072 0.000 2.743 155 S HA 0.357 4.827 4.470 -0.000 0.000 0.230 155 S C 0.966 175.623 174.600 0.095 0.000 0.950 155 S CA -0.062 58.204 58.200 0.110 0.000 0.976 155 S CB -1.447 61.792 63.200 0.066 0.000 0.779 155 S HN 0.173 nan 8.310 nan 0.000 0.487 156 A N 1.606 124.488 122.820 0.105 0.000 3.179 156 A HA 0.111 4.431 4.320 -0.000 0.000 0.268 156 A C 0.009 177.710 177.584 0.194 0.000 2.022 156 A CA -0.194 51.907 52.037 0.107 0.000 1.504 156 A CB -1.468 17.594 19.000 0.102 0.000 0.897 156 A HN 0.551 nan 8.150 nan 0.000 0.600 157 Y N 1.345 121.703 120.300 0.097 0.000 2.997 157 Y HA -0.263 4.287 4.550 -0.000 0.000 0.211 157 Y C 1.059 177.070 175.900 0.185 0.000 1.322 157 Y CA 1.717 59.889 58.100 0.120 0.000 0.873 157 Y CB -1.982 36.521 38.460 0.072 0.000 1.348 157 Y HN 0.858 nan 8.280 nan 0.000 0.349 158 H N -0.574 118.646 119.070 0.250 0.000 4.396 158 H HA -0.279 4.277 4.556 -0.000 0.000 0.255 158 H C 1.344 176.765 175.328 0.156 0.000 0.574 158 H CA 0.848 57.003 56.048 0.179 0.000 0.744 158 H CB 0.082 29.899 29.762 0.092 0.000 0.934 158 H HN 0.635 nan 8.280 nan 0.000 0.417 159 E N -0.862 119.411 120.200 0.122 0.000 4.540 159 E HA -0.224 4.126 4.350 -0.000 0.000 0.175 159 E C -0.344 176.361 176.600 0.175 0.000 1.236 159 E CA 2.274 58.733 56.400 0.098 0.000 2.396 159 E CB -0.617 29.128 29.700 0.075 0.000 1.797 159 E HN 0.424 nan 8.360 nan 0.000 0.437 160 K N 1.398 121.884 120.400 0.144 0.000 2.383 160 K HA 0.498 4.818 4.320 -0.000 0.000 0.286 160 K C 0.515 177.235 176.600 0.200 0.000 1.051 160 K CA 0.963 57.327 56.287 0.129 0.000 0.974 160 K CB 0.829 33.378 32.500 0.081 0.000 0.968 160 K HN 0.508 nan 8.250 nan 0.000 0.475 161 G N 1.854 110.795 108.800 0.235 0.000 2.357 161 G HA2 0.053 4.013 3.960 -0.000 0.000 0.289 161 G HA3 0.053 4.013 3.960 -0.000 0.000 0.289 161 G C -1.272 173.511 174.900 -0.195 0.000 1.302 161 G CA -1.061 43.996 45.100 -0.071 0.000 0.936 161 G HN 0.417 nan 8.290 nan 0.000 0.513 162 I N 0.078 120.397 120.570 -0.417 0.000 2.378 162 I HA 0.674 4.844 4.170 -0.000 0.000 0.291 162 I C -0.549 175.326 176.117 -0.403 0.000 0.992 162 I CA -0.846 60.299 61.300 -0.258 0.000 1.154 162 I CB 1.178 39.109 38.000 -0.115 0.000 1.315 162 I HN 0.522 nan 8.210 nan 0.000 0.448 163 Y N 4.423 124.796 120.300 0.122 0.000 2.968 163 Y HA 0.613 5.163 4.550 -0.000 0.000 0.316 163 Y C -0.334 175.799 175.900 0.388 0.000 1.359 163 Y CA -0.866 57.369 58.100 0.225 0.000 1.107 163 Y CB 0.425 38.943 38.460 0.097 0.000 1.374 163 Y HN 0.308 nan 8.280 nan 0.000 0.621 164 Y N -1.173 119.245 120.300 0.197 0.000 2.914 164 Y HA 0.614 5.164 4.550 -0.000 0.000 0.324 164 Y C 1.101 177.043 175.900 0.070 0.000 1.280 164 Y CA -1.792 56.365 58.100 0.095 0.000 1.133 164 Y CB 0.056 38.555 38.460 0.066 0.000 1.395 164 Y HN 0.531 nan 8.280 nan 0.000 0.645 165 A N -0.129 122.833 122.820 0.237 0.000 2.261 165 A HA 0.292 4.612 4.320 -0.000 0.000 0.208 165 A C 0.926 178.590 177.584 0.133 0.000 1.223 165 A CA 0.709 52.826 52.037 0.134 0.000 0.833 165 A CB -1.498 17.556 19.000 0.090 0.000 0.830 165 A HN 0.605 nan 8.150 nan 0.000 0.483 166 G N 0.113 109.027 108.800 0.191 0.000 2.325 166 G HA2 0.461 4.421 3.960 -0.000 0.000 0.298 166 G HA3 0.461 4.421 3.960 -0.000 0.000 0.298 166 G C -0.424 174.504 174.900 0.047 0.000 1.134 166 G CA -0.481 44.669 45.100 0.082 0.000 0.876 166 G HN 0.510 nan 8.290 nan 0.000 0.452 167 E N 2.848 123.061 120.200 0.023 0.000 2.344 167 E HA 0.149 4.499 4.350 -0.000 0.000 0.270 167 E C -1.235 175.385 176.600 0.033 0.000 1.021 167 E CA -0.965 55.444 56.400 0.016 0.000 0.887 167 E CB 1.138 30.849 29.700 0.018 0.000 0.997 167 E HN 0.460 nan 8.360 nan 0.000 0.429 168 P HA 0.313 nan 4.420 nan 0.000 0.341 168 P C -0.786 176.668 177.300 0.257 0.000 1.332 168 P CA -0.405 62.768 63.100 0.122 0.000 0.769 168 P CB 0.698 32.340 31.700 -0.096 0.000 1.726 169 V N -0.187 120.027 119.914 0.501 0.000 2.903 169 V HA 0.113 4.233 4.120 -0.000 0.000 0.289 169 V C 1.358 177.673 176.094 0.370 0.000 1.355 169 V CA -0.807 61.684 62.300 0.318 0.000 0.953 169 V CB 2.019 33.934 31.823 0.155 0.000 1.102 169 V HN 0.687 nan 8.190 nan 0.000 0.435 170 R N 4.658 125.158 120.500 0.001 0.000 2.325 170 R HA 0.088 4.428 4.340 -0.000 0.000 0.208 170 R C 0.419 176.983 176.300 0.440 0.000 1.043 170 R CA 2.237 58.301 56.100 -0.061 0.000 0.829 170 R CB -0.862 29.287 30.300 -0.252 0.000 0.763 170 R HN 1.674 nan 8.270 nan 0.000 0.446 171 L N 0.000 121.589 121.223 0.609 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