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 2v47_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 0.000 177.290 177.300 -0.017 0.000 1.155 12 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 12 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 13 K N 0.414 120.805 120.400 -0.014 0.000 6.689 13 K HA -0.084 4.236 4.320 0.000 0.000 0.401 13 K C 1.157 177.749 176.600 -0.013 0.000 1.689 13 K CA 1.074 57.353 56.287 -0.014 0.000 0.976 13 K CB -1.735 30.756 32.500 -0.016 0.000 1.192 13 K HN 0.624 nan 8.250 nan 0.000 0.408 14 G N 2.094 110.886 108.800 -0.013 0.000 2.780 14 G HA2 0.089 4.049 3.960 0.000 0.000 0.205 14 G HA3 0.089 4.049 3.960 0.000 0.000 0.205 14 G C 1.023 175.916 174.900 -0.012 0.000 1.158 14 G CA 1.033 46.127 45.100 -0.012 0.000 0.812 14 G HN 0.485 nan 8.290 nan 0.000 0.521 15 V N -2.909 116.996 119.914 -0.014 0.000 3.923 15 V HA 0.760 4.880 4.120 0.000 0.000 0.264 15 V C 0.440 176.527 176.094 -0.012 0.000 0.897 15 V CA -0.316 61.975 62.300 -0.015 0.000 0.882 15 V CB 0.887 32.700 31.823 -0.017 0.000 1.206 15 V HN 0.098 nan 8.190 nan 0.000 0.396 16 S N -0.940 114.753 115.700 -0.012 0.000 2.188 16 S HA 0.259 4.729 4.470 0.000 0.000 0.261 16 S C -0.992 173.602 174.600 -0.011 0.000 0.745 16 S CA -0.501 57.693 58.200 -0.010 0.000 0.907 16 S CB 0.815 64.009 63.200 -0.008 0.000 1.276 16 S HN 0.872 nan 8.310 nan 0.000 0.393 17 V N 3.551 123.459 119.914 -0.011 0.000 2.334 17 V HA 0.405 4.525 4.120 0.000 0.000 0.267 17 V C 0.215 176.303 176.094 -0.010 0.000 1.040 17 V CA -0.281 62.012 62.300 -0.012 0.000 0.866 17 V CB 1.016 32.831 31.823 -0.013 0.000 1.019 17 V HN 0.693 nan 8.190 nan 0.000 0.468 18 E N 3.661 123.855 120.200 -0.009 0.000 3.012 18 E HA 0.233 4.583 4.350 0.000 0.000 0.228 18 E C 0.008 176.604 176.600 -0.008 0.000 1.184 18 E CA -0.359 56.036 56.400 -0.007 0.000 1.407 18 E CB 1.326 31.022 29.700 -0.006 0.000 1.438 18 E HN 0.475 nan 8.360 nan 0.000 0.435 19 V N 1.121 121.030 119.914 -0.008 0.000 3.098 19 V HA 0.057 4.177 4.120 0.000 0.000 0.298 19 V C 0.837 176.927 176.094 -0.007 0.000 1.200 19 V CA 0.897 63.192 62.300 -0.009 0.000 1.321 19 V CB 0.638 32.456 31.823 -0.009 0.000 0.947 19 V HN 0.549 nan 8.190 nan 0.000 0.513 20 A N 4.890 127.706 122.820 -0.007 0.000 2.548 20 A HA 0.805 5.125 4.320 0.000 0.000 0.282 20 A C -2.401 175.180 177.584 -0.005 0.000 1.288 20 A CA -1.037 50.997 52.037 -0.005 0.000 0.748 20 A CB 0.544 19.540 19.000 -0.005 0.000 1.339 20 A HN 0.622 nan 8.150 nan 0.000 0.475 21 P HA 0.222 nan 4.420 nan 0.000 0.263 21 P C 0.518 177.816 177.300 -0.004 0.000 1.386 21 P CA 1.532 64.631 63.100 -0.003 0.000 0.797 21 P CB 0.207 31.907 31.700 -0.001 0.000 1.381 22 G N -1.790 107.006 108.800 -0.007 0.000 4.111 22 G HA2 -0.043 3.917 3.960 0.000 0.000 0.216 22 G HA3 -0.043 3.917 3.960 0.000 0.000 0.216 22 G C 0.242 175.134 174.900 -0.012 0.000 0.822 22 G CA -0.513 44.582 45.100 -0.009 0.000 0.845 22 G HN 0.213 nan 8.290 nan 0.000 0.533 23 R N -0.437 120.056 120.500 -0.011 0.000 2.923 23 R HA 0.831 5.171 4.340 0.000 0.000 0.252 23 R C -1.257 175.035 176.300 -0.013 0.000 1.130 23 R CA -0.861 55.231 56.100 -0.013 0.000 1.043 23 R CB 2.495 32.789 30.300 -0.010 0.000 1.205 23 R HN 0.027 nan 8.270 nan 0.000 0.495 24 V N 1.281 121.187 119.914 -0.014 0.000 2.623 24 V HA 0.306 4.426 4.120 0.000 0.000 0.304 24 V C -0.759 175.327 176.094 -0.013 0.000 1.054 24 V CA -1.119 61.172 62.300 -0.014 0.000 0.882 24 V CB 1.868 33.681 31.823 -0.018 0.000 1.002 24 V HN 0.617 nan 8.190 nan 0.000 0.424 25 K N 2.895 123.288 120.400 -0.011 0.000 2.234 25 K HA 0.628 4.948 4.320 0.000 0.000 0.282 25 K C -0.802 175.792 176.600 -0.011 0.000 1.039 25 K CA -0.492 55.789 56.287 -0.010 0.000 0.928 25 K CB 1.807 34.302 32.500 -0.008 0.000 1.039 25 K HN 0.454 nan 8.250 nan 0.000 0.470 26 V N 4.335 124.242 119.914 -0.011 0.000 2.266 26 V HA 0.125 4.245 4.120 0.000 0.000 0.266 26 V C -0.494 175.594 176.094 -0.011 0.000 1.036 26 V CA -0.884 61.408 62.300 -0.013 0.000 0.828 26 V CB 0.090 31.904 31.823 -0.015 0.000 1.081 26 V HN 0.662 nan 8.190 nan 0.000 0.449 27 K N 2.786 123.181 120.400 -0.009 0.000 2.312 27 K HA 0.665 4.985 4.320 0.000 0.000 0.287 27 K C 0.587 177.182 176.600 -0.008 0.000 1.062 27 K CA 0.052 56.335 56.287 -0.007 0.000 0.934 27 K CB 1.596 34.093 32.500 -0.006 0.000 1.027 27 K HN 0.732 nan 8.250 nan 0.000 0.478 28 G N 2.737 111.533 108.800 -0.007 0.000 2.706 28 G HA2 0.253 4.213 3.960 0.000 0.000 0.307 28 G HA3 0.253 4.213 3.960 0.000 0.000 0.307 28 G C -2.318 172.580 174.900 -0.005 0.000 1.307 28 G CA -0.953 44.142 45.100 -0.009 0.000 0.790 28 G HN 0.252 nan 8.290 nan 0.000 0.503 29 P HA -0.160 nan 4.420 nan 0.000 0.212 29 P C 1.752 179.057 177.300 0.010 0.000 1.174 29 P CA 1.641 64.742 63.100 0.001 0.000 0.934 29 P CB 0.197 31.895 31.700 -0.003 0.000 0.791 30 K N -0.873 119.535 120.400 0.014 0.000 1.969 30 K HA 0.050 4.370 4.320 0.000 0.000 0.216 30 K C 1.543 178.153 176.600 0.016 0.000 1.048 30 K CA 1.984 58.287 56.287 0.027 0.000 0.948 30 K CB -1.172 31.352 32.500 0.040 0.000 0.726 30 K HN 0.401 nan 8.250 nan 0.000 0.442 31 G N -0.454 108.351 108.800 0.009 0.000 2.500 31 G HA2 0.242 4.202 3.960 0.000 0.000 0.299 31 G HA3 0.242 4.202 3.960 0.000 0.000 0.299 31 G C -1.674 173.226 174.900 -0.000 0.000 1.242 31 G CA -0.573 44.530 45.100 0.005 0.000 0.859 31 G HN 0.094 nan 8.290 nan 0.000 0.481 32 E N -0.868 119.331 120.200 -0.002 0.000 2.244 32 E HA 0.758 5.108 4.350 0.000 0.000 0.266 32 E C -1.190 175.407 176.600 -0.006 0.000 0.914 32 E CA -0.681 55.716 56.400 -0.005 0.000 0.794 32 E CB 1.913 31.610 29.700 -0.005 0.000 1.210 32 E HN 0.393 nan 8.360 nan 0.000 0.414 33 L N 1.679 122.897 121.223 -0.008 0.000 2.415 33 L HA 0.449 4.789 4.340 0.000 0.000 0.256 33 L C -0.558 176.305 176.870 -0.011 0.000 1.010 33 L CA -1.024 53.810 54.840 -0.009 0.000 0.826 33 L CB 2.142 44.195 42.059 -0.011 0.000 1.405 33 L HN 0.473 nan 8.230 nan 0.000 0.410 34 E N 1.081 121.274 120.200 -0.011 0.000 2.248 34 E HA 0.555 4.905 4.350 0.000 0.000 0.272 34 E C -1.171 175.420 176.600 -0.015 0.000 1.008 34 E CA -0.526 55.867 56.400 -0.012 0.000 0.856 34 E CB 2.839 32.533 29.700 -0.010 0.000 1.120 34 E HN 0.210 nan 8.360 nan 0.000 0.397 35 V N 4.033 123.937 119.914 -0.016 0.000 2.629 35 V HA 0.142 4.262 4.120 0.000 0.000 0.263 35 V C -2.395 173.687 176.094 -0.019 0.000 0.959 35 V CA -1.339 60.950 62.300 -0.019 0.000 0.869 35 V CB 1.642 33.451 31.823 -0.023 0.000 1.060 35 V HN 0.478 nan 8.190 nan 0.000 0.474 36 P HA 0.151 nan 4.420 nan 0.000 0.264 36 P C -0.423 176.865 177.300 -0.020 0.000 1.236 36 P CA 0.516 63.606 63.100 -0.016 0.000 0.811 36 P CB 1.289 32.981 31.700 -0.013 0.000 0.840 37 V N 2.667 122.568 119.914 -0.022 0.000 2.881 37 V HA 0.331 4.451 4.120 0.000 0.000 0.316 37 V C 0.837 176.916 176.094 -0.025 0.000 1.070 37 V CA -0.805 61.479 62.300 -0.028 0.000 0.976 37 V CB 1.857 33.661 31.823 -0.032 0.000 1.038 37 V HN 0.512 nan 8.190 nan 0.000 0.446 38 S N 2.573 118.254 115.700 -0.032 0.000 2.549 38 S HA 0.212 4.682 4.470 0.000 0.000 0.279 38 S C -1.503 173.082 174.600 -0.024 0.000 1.321 38 S CA -0.905 57.277 58.200 -0.030 0.000 1.054 38 S CB 0.878 64.052 63.200 -0.044 0.000 0.899 38 S HN 0.626 nan 8.310 nan 0.000 0.497 39 P HA -0.133 nan 4.420 nan 0.000 0.222 39 P C -0.007 177.293 177.300 0.000 0.000 1.139 39 P CA 1.065 64.163 63.100 -0.004 0.000 0.790 39 P CB -0.001 31.700 31.700 0.002 0.000 0.757 40 E N -1.459 118.735 120.200 -0.010 0.000 2.391 40 E HA 0.139 4.489 4.350 0.000 0.000 0.255 40 E C 1.212 177.812 176.600 -0.000 0.000 1.187 40 E CA -0.018 56.380 56.400 -0.003 0.000 0.941 40 E CB 0.181 29.840 29.700 -0.069 0.000 1.010 40 E HN -0.105 nan 8.360 nan 0.000 0.458 41 M N -0.815 118.803 119.600 0.031 0.000 3.432 41 M HA -0.321 4.159 4.480 0.000 0.000 0.139 41 M C -0.138 176.178 176.300 0.026 0.000 0.691 41 M CA 2.155 57.477 55.300 0.037 0.000 0.639 41 M CB -1.500 31.106 32.600 0.010 0.000 1.882 41 M HN 0.732 nan 8.290 nan 0.000 0.254 42 R N 0.155 120.661 120.500 0.010 0.000 2.730 42 R HA 0.063 4.403 4.340 0.000 0.000 0.290 42 R C -0.896 175.409 176.300 0.007 0.000 0.964 42 R CA 0.656 56.760 56.100 0.007 0.000 0.782 42 R CB -1.789 28.518 30.300 0.012 0.000 2.060 42 R HN 0.871 nan 8.270 nan 0.000 0.503 43 V N -0.139 119.775 119.914 -0.001 0.000 2.327 43 V HA 0.449 4.569 4.120 0.000 0.000 0.272 43 V C 0.882 176.971 176.094 -0.007 0.000 1.019 43 V CA -0.885 61.414 62.300 -0.002 0.000 0.814 43 V CB 1.484 33.303 31.823 -0.006 0.000 1.040 43 V HN 0.224 nan 8.190 nan 0.000 0.440 44 V N 4.509 124.421 119.914 -0.004 0.000 4.510 44 V HA 0.175 4.295 4.120 0.000 0.000 0.153 44 V C 1.172 177.262 176.094 -0.006 0.000 1.194 44 V CA 0.244 62.541 62.300 -0.005 0.000 1.217 44 V CB 0.420 32.241 31.823 -0.003 0.000 1.157 44 V HN 0.608 nan 8.190 nan 0.000 0.363 45 V N 2.147 122.058 119.914 -0.005 0.000 2.584 45 V HA 0.186 4.306 4.120 0.000 0.000 0.319 45 V C 0.115 176.208 176.094 -0.003 0.000 1.363 45 V CA -0.381 61.916 62.300 -0.005 0.000 1.518 45 V CB -0.655 31.165 31.823 -0.005 0.000 1.514 45 V HN 0.793 nan 8.190 nan 0.000 0.553 46 E N 2.074 122.273 120.200 -0.002 0.000 2.104 46 E HA 0.342 4.692 4.350 0.000 0.000 0.278 46 E C -0.010 176.590 176.600 -0.001 0.000 1.127 46 E CA 0.053 56.453 56.400 0.000 0.000 0.897 46 E CB 0.643 30.345 29.700 0.003 0.000 1.043 46 E HN 0.693 nan 8.360 nan 0.000 0.410 47 E N 0.909 121.108 120.200 -0.001 0.000 8.758 47 E HA -0.128 4.222 4.350 0.000 0.000 0.496 47 E C 0.190 176.788 176.600 -0.003 0.000 1.445 47 E CA 0.475 56.874 56.400 -0.001 0.000 2.594 47 E CB -1.093 28.607 29.700 -0.001 0.000 1.072 47 E HN 0.711 nan 8.360 nan 0.000 0.319 48 G N 0.117 108.915 108.800 -0.003 0.000 3.424 48 G HA2 0.419 4.379 3.960 0.000 0.000 0.263 48 G HA3 0.419 4.379 3.960 0.000 0.000 0.263 48 G C -0.038 174.858 174.900 -0.006 0.000 1.310 48 G CA 0.689 45.786 45.100 -0.005 0.000 1.089 48 G HN 0.611 nan 8.290 nan 0.000 0.534 49 V N -4.016 115.894 119.914 -0.006 0.000 3.216 49 V HA 0.721 4.841 4.120 0.000 0.000 0.302 49 V C -0.617 175.472 176.094 -0.008 0.000 1.286 49 V CA -1.248 61.048 62.300 -0.008 0.000 1.048 49 V CB 1.783 33.603 31.823 -0.006 0.000 1.081 49 V HN -0.089 nan 8.190 nan 0.000 0.442 50 V N 1.679 121.586 119.914 -0.011 0.000 2.539 50 V HA 0.703 4.824 4.120 0.000 0.000 0.292 50 V C 0.238 176.324 176.094 -0.013 0.000 1.045 50 V CA -0.495 61.797 62.300 -0.013 0.000 0.945 50 V CB 1.284 33.095 31.823 -0.019 0.000 0.993 50 V HN 0.986 nan 8.190 nan 0.000 0.464 51 R N 2.103 122.597 120.500 -0.011 0.000 2.912 51 R HA 0.922 5.262 4.340 0.000 0.000 0.262 51 R C -1.844 174.448 176.300 -0.012 0.000 1.057 51 R CA -0.847 55.249 56.100 -0.006 0.000 0.981 51 R CB 2.558 32.862 30.300 0.006 0.000 1.201 51 R HN 0.493 nan 8.270 nan 0.000 0.484 52 V N 1.264 121.174 119.914 -0.006 0.000 2.697 52 V HA 0.289 4.409 4.120 0.000 0.000 0.300 52 V C -0.763 175.367 176.094 0.061 0.000 1.115 52 V CA -0.757 61.533 62.300 -0.017 0.000 0.912 52 V CB 1.892 33.648 31.823 -0.112 0.000 1.024 52 V HN 0.661 nan 8.190 nan 0.000 0.431 53 E N 3.182 123.441 120.200 0.098 0.000 2.393 53 E HA 0.715 5.065 4.350 0.000 0.000 0.265 53 E C -0.976 175.748 176.600 0.207 0.000 0.941 53 E CA -0.871 55.628 56.400 0.164 0.000 0.801 53 E CB 3.087 32.842 29.700 0.092 0.000 1.313 53 E HN 0.803 nan 8.360 nan 0.000 0.435 54 R N -0.187 120.428 120.500 0.191 0.000 2.795 54 R HA 0.560 4.900 4.340 0.000 0.000 0.275 54 R C -2.238 174.157 176.300 0.158 0.000 0.981 54 R CA -1.504 54.727 56.100 0.218 0.000 0.917 54 R CB 1.520 31.976 30.300 0.259 0.000 1.202 54 R HN 0.128 nan 8.270 nan 0.000 0.469 55 P HA 0.034 nan 4.420 nan 0.000 0.257 55 P C -0.913 176.325 177.300 -0.104 0.000 1.325 55 P CA 0.100 63.239 63.100 0.064 0.000 0.850 55 P CB 0.376 32.144 31.700 0.113 0.000 1.324 56 S N -1.873 113.709 115.700 -0.197 0.000 2.608 56 S HA 0.153 4.623 4.470 0.000 0.000 0.285 56 S C -0.370 174.097 174.600 -0.222 0.000 1.108 56 S CA -0.752 57.272 58.200 -0.294 0.000 0.858 56 S CB 0.453 63.359 63.200 -0.490 0.000 1.077 56 S HN -0.235 nan 8.310 nan 0.000 0.450 57 D N 1.337 121.653 120.400 -0.140 0.000 2.338 57 D HA 0.075 4.715 4.640 0.000 0.000 0.239 57 D C -0.006 176.254 176.300 -0.067 0.000 1.095 57 D CA 0.350 54.298 54.000 -0.086 0.000 0.888 57 D CB 0.144 40.906 40.800 -0.065 0.000 0.899 57 D HN 0.595 nan 8.370 nan 0.000 0.525 58 E N 0.733 120.869 120.200 -0.107 0.000 2.465 58 E HA -0.048 4.302 4.350 0.000 0.000 0.260 58 E C 1.081 177.706 176.600 0.042 0.000 0.980 58 E CA -0.020 56.354 56.400 -0.043 0.000 0.927 58 E CB 0.976 30.628 29.700 -0.080 0.000 0.934 58 E HN 0.040 nan 8.360 nan 0.000 0.459 59 R N 2.883 123.401 120.500 0.029 0.000 2.357 59 R HA -0.103 4.237 4.340 0.000 0.000 0.202 59 R C 0.807 177.141 176.300 0.057 0.000 1.047 59 R CA 0.848 56.970 56.100 0.036 0.000 1.034 59 R CB 0.166 30.478 30.300 0.020 0.000 0.875 59 R HN 0.394 nan 8.270 nan 0.000 0.473 60 R N -2.284 118.272 120.500 0.092 0.000 2.437 60 R HA 0.109 4.449 4.340 0.000 0.000 0.257 60 R C 0.524 176.906 176.300 0.136 0.000 0.927 60 R CA -0.029 56.129 56.100 0.096 0.000 1.078 60 R CB 0.431 30.786 30.300 0.093 0.000 1.161 60 R HN 0.216 nan 8.270 nan 0.000 0.529 61 H N 0.324 119.401 119.070 0.011 0.000 2.373 61 H HA 0.237 4.793 4.556 0.000 0.000 0.290 61 H C 1.240 176.590 175.328 0.036 0.000 0.989 61 H CA 0.672 56.733 56.048 0.022 0.000 1.250 61 H CB 0.566 30.326 29.762 -0.002 0.000 1.477 61 H HN -0.154 nan 8.280 nan 0.000 0.551 62 K N 0.187 120.656 120.400 0.114 0.000 2.442 62 K HA -0.085 4.235 4.320 0.000 0.000 0.200 62 K C 1.403 178.067 176.600 0.107 0.000 1.045 62 K CA 1.392 57.699 56.287 0.034 0.000 0.937 62 K CB 0.170 32.670 32.500 0.001 0.000 0.757 62 K HN 0.159 nan 8.250 nan 0.000 0.474 63 S N 0.570 116.322 115.700 0.086 0.000 2.444 63 S HA 0.098 4.568 4.470 0.000 0.000 0.223 63 S C 1.758 176.386 174.600 0.046 0.000 1.054 63 S CA 0.103 58.341 58.200 0.063 0.000 0.947 63 S CB 0.017 63.240 63.200 0.039 0.000 0.850 63 S HN 0.134 nan 8.310 nan 0.000 0.527 64 L N 1.595 122.823 121.223 0.008 0.000 2.187 64 L HA -0.079 4.261 4.340 0.000 0.000 0.213 64 L C 1.564 178.424 176.870 -0.015 0.000 1.100 64 L CA 0.902 55.717 54.840 -0.042 0.000 0.765 64 L CB -0.623 41.355 42.059 -0.135 0.000 0.904 64 L HN 0.455 nan 8.230 nan 0.000 0.437 65 H N -0.273 118.751 119.070 -0.077 0.000 2.509 65 H HA 0.252 4.808 4.556 0.000 0.000 0.359 65 H C 1.078 176.393 175.328 -0.021 0.000 1.253 65 H CA 0.516 56.538 56.048 -0.043 0.000 1.373 65 H CB 1.535 31.291 29.762 -0.010 0.000 1.555 65 H HN 0.121 nan 8.280 nan 0.000 0.586 66 G N 2.214 110.606 108.800 -0.680 0.000 3.163 66 G HA2 -0.419 3.541 3.960 0.000 0.000 0.227 66 G HA3 -0.419 3.541 3.960 0.000 0.000 0.227 66 G C 1.355 176.168 174.900 -0.144 0.000 1.300 66 G CA 0.906 45.844 45.100 -0.270 0.000 0.867 66 G HN 0.667 nan 8.290 nan 0.000 0.533 67 L N 1.604 122.782 121.223 -0.074 0.000 2.034 67 L HA -0.080 4.260 4.340 0.000 0.000 0.217 67 L C 2.945 179.766 176.870 -0.082 0.000 1.077 67 L CA 3.972 58.779 54.840 -0.054 0.000 0.769 67 L CB -0.955 41.081 42.059 -0.038 0.000 0.890 67 L HN 0.657 nan 8.230 nan 0.000 0.435 68 T N -2.758 111.722 114.554 -0.123 0.000 2.942 68 T HA -0.094 4.256 4.350 0.000 0.000 0.265 68 T C 1.968 176.585 174.700 -0.137 0.000 1.062 68 T CA 0.823 62.851 62.100 -0.120 0.000 1.139 68 T CB -0.414 68.380 68.868 -0.123 0.000 0.883 68 T HN 0.297 nan 8.240 nan 0.000 0.468 69 R N 1.201 121.578 120.500 -0.205 0.000 2.154 69 R HA -0.118 4.222 4.340 0.000 0.000 0.248 69 R C 1.503 177.747 176.300 -0.094 0.000 1.155 69 R CA 1.761 57.758 56.100 -0.171 0.000 0.979 69 R CB -0.413 29.776 30.300 -0.185 0.000 0.869 69 R HN 0.487 nan 8.270 nan 0.000 0.452 70 T N -0.598 113.908 114.554 -0.080 0.000 2.437 70 T HA 0.119 4.468 4.350 0.000 0.000 0.186 70 T C 0.973 175.641 174.700 -0.053 0.000 0.692 70 T CA -0.231 61.836 62.100 -0.054 0.000 1.890 70 T CB -0.249 68.594 68.868 -0.043 0.000 3.035 70 T HN -0.009 nan 8.240 nan 0.000 0.386 71 L N 0.068 121.264 121.223 -0.044 0.000 3.417 71 L HA -0.277 4.063 4.340 0.000 0.000 0.071 71 L C 1.993 178.841 176.870 -0.037 0.000 4.414 71 L CA 1.848 56.664 54.840 -0.040 0.000 0.544 71 L CB -1.937 40.095 42.059 -0.044 0.000 3.529 71 L HN 0.474 nan 8.230 nan 0.000 0.628 72 I N -1.385 119.160 120.570 -0.041 0.000 2.142 72 I HA -0.254 3.916 4.170 0.000 0.000 0.240 72 I C 2.658 178.754 176.117 -0.035 0.000 1.078 72 I CA 1.940 63.218 61.300 -0.036 0.000 1.343 72 I CB -1.611 36.366 38.000 -0.039 0.000 1.046 72 I HN 0.516 nan 8.210 nan 0.000 0.405 73 A N 1.788 124.585 122.820 -0.039 0.000 1.896 73 A HA -0.291 4.029 4.320 0.000 0.000 0.220 73 A C 2.116 179.679 177.584 -0.036 0.000 1.206 73 A CA 2.436 54.451 52.037 -0.037 0.000 0.647 73 A CB -1.005 17.972 19.000 -0.038 0.000 0.828 73 A HN 0.529 nan 8.150 nan 0.000 0.455 74 N N 0.277 118.956 118.700 -0.035 0.000 2.025 74 N HA -0.165 4.575 4.740 0.000 0.000 0.194 74 N C 1.976 177.466 175.510 -0.033 0.000 1.044 74 N CA 1.701 54.731 53.050 -0.035 0.000 0.851 74 N CB -0.810 37.658 38.487 -0.032 0.000 1.036 74 N HN 0.505 nan 8.380 nan 0.000 0.422 75 A N 1.211 124.013 122.820 -0.029 0.000 2.054 75 A HA -0.150 4.170 4.320 0.000 0.000 0.223 75 A C 2.529 180.097 177.584 -0.027 0.000 1.169 75 A CA 1.541 53.562 52.037 -0.025 0.000 0.655 75 A CB -0.738 18.248 19.000 -0.024 0.000 0.812 75 A HN 0.154 nan 8.150 nan 0.000 0.462 76 V N -0.309 119.586 119.914 -0.031 0.000 2.249 76 V HA -0.227 3.893 4.120 0.000 0.000 0.239 76 V C 2.335 178.403 176.094 -0.043 0.000 1.038 76 V CA 2.167 64.447 62.300 -0.033 0.000 1.005 76 V CB -0.734 31.069 31.823 -0.033 0.000 0.646 76 V HN 0.589 nan 8.190 nan 0.000 0.455 77 K N 0.648 121.019 120.400 -0.049 0.000 2.107 77 K HA -0.226 4.094 4.320 0.000 0.000 0.211 77 K C 2.159 178.711 176.600 -0.080 0.000 1.049 77 K CA 1.729 57.976 56.287 -0.067 0.000 0.927 77 K CB -0.937 31.525 32.500 -0.064 0.000 0.714 77 K HN 0.559 nan 8.250 nan 0.000 0.452 78 G N 1.427 110.193 108.800 -0.058 0.000 2.529 78 G HA2 -0.322 3.638 3.960 0.000 0.000 0.219 78 G HA3 -0.322 3.638 3.960 0.000 0.000 0.219 78 G C 1.683 176.555 174.900 -0.046 0.000 1.177 78 G CA 1.853 46.926 45.100 -0.046 0.000 0.773 78 G HN 0.289 nan 8.290 nan 0.000 0.573 79 V N -1.747 118.145 119.914 -0.037 0.000 2.407 79 V HA 0.134 4.254 4.120 0.000 0.000 0.245 79 V C 2.128 178.192 176.094 -0.050 0.000 1.041 79 V CA 1.606 63.890 62.300 -0.027 0.000 1.040 79 V CB -0.801 31.011 31.823 -0.017 0.000 0.671 79 V HN 0.293 nan 8.190 nan 0.000 0.455 80 S N 1.275 116.938 115.700 -0.061 0.000 3.844 80 S HA 0.059 4.529 4.470 0.000 0.000 0.193 80 S C 0.347 174.877 174.600 -0.117 0.000 1.255 80 S CA 0.048 58.206 58.200 -0.071 0.000 1.028 80 S CB -2.052 61.112 63.200 -0.059 0.000 1.436 80 S HN 0.745 nan 8.310 nan 0.000 0.442 81 E N 0.210 120.317 120.200 -0.154 0.000 2.708 81 E HA -0.173 4.177 4.350 0.000 0.000 0.150 81 E C 0.063 176.428 176.600 -0.392 0.000 1.853 81 E CA 0.592 56.817 56.400 -0.291 0.000 0.643 81 E CB -1.458 28.120 29.700 -0.203 0.000 1.078 81 E HN 0.687 nan 8.360 nan 0.000 0.345 82 G N 1.554 110.049 108.800 -0.508 0.000 2.532 82 G HA2 0.418 4.378 3.960 0.000 0.000 0.300 82 G HA3 0.418 4.378 3.960 0.000 0.000 0.300 82 G C -0.641 174.104 174.900 -0.258 0.000 1.911 82 G CA -0.427 44.446 45.100 -0.378 0.000 0.948 82 G HN 0.276 nan 8.290 nan 0.000 0.453 83 Y N 1.064 121.347 120.300 -0.028 0.000 2.473 83 Y HA 0.789 5.339 4.550 0.000 0.000 0.094 83 Y C 1.044 176.921 175.900 -0.038 0.000 0.933 83 Y CA -0.331 57.748 58.100 -0.034 0.000 1.798 83 Y CB -0.583 37.858 38.460 -0.031 0.000 1.118 83 Y HN 1.579 nan 8.280 nan 0.000 0.223 84 S N 0.888 116.871 115.700 0.471 0.000 3.976 84 S HA -0.122 4.348 4.470 0.000 0.000 0.652 84 S C -0.502 174.132 174.600 0.056 0.000 1.522 84 S CA 0.361 58.678 58.200 0.195 0.000 1.667 84 S CB -1.309 61.976 63.200 0.142 0.000 0.332 84 S HN 1.510 nan 8.310 nan 0.000 1.594 85 K N 0.149 120.560 120.400 0.017 0.000 1.911 85 K HA 0.057 4.377 4.320 0.000 0.000 0.431 85 K C -0.848 175.763 176.600 0.018 0.000 1.827 85 K CA 0.409 56.686 56.287 -0.018 0.000 0.818 85 K CB -0.699 31.786 32.500 -0.025 0.000 1.680 85 K HN 0.981 nan 8.250 nan 0.000 0.343 86 E N 4.561 124.774 120.200 0.023 0.000 2.313 86 E HA 0.518 4.868 4.350 0.000 0.000 0.272 86 E C -0.577 176.098 176.600 0.126 0.000 1.038 86 E CA -0.467 55.971 56.400 0.064 0.000 0.863 86 E CB 1.603 31.335 29.700 0.053 0.000 1.060 86 E HN 0.426 nan 8.360 nan 0.000 0.402 87 L N 0.913 122.218 121.223 0.135 0.000 2.389 87 L HA 0.508 4.848 4.340 0.000 0.000 0.249 87 L C -0.362 176.593 176.870 0.141 0.000 1.083 87 L CA -1.144 53.802 54.840 0.177 0.000 0.876 87 L CB 1.397 43.560 42.059 0.174 0.000 1.489 87 L HN 0.401 nan 8.230 nan 0.000 0.412 88 L N 0.105 121.427 121.223 0.164 0.000 2.311 88 L HA 0.524 4.864 4.340 0.000 0.000 0.245 88 L C 0.071 177.040 176.870 0.165 0.000 1.181 88 L CA -0.308 54.616 54.840 0.140 0.000 1.167 88 L CB 1.232 43.368 42.059 0.127 0.000 1.646 88 L HN 0.722 nan 8.230 nan 0.000 0.491 89 I N -3.078 117.596 120.570 0.172 0.000 3.560 89 I HA 0.260 4.430 4.170 0.000 0.000 0.267 89 I C -0.453 175.764 176.117 0.167 0.000 1.051 89 I CA 0.032 61.442 61.300 0.183 0.000 1.433 89 I CB -0.326 37.760 38.000 0.144 0.000 1.972 89 I HN 0.518 nan 8.210 nan 0.000 0.362 90 K N 2.388 122.832 120.400 0.074 0.000 7.487 90 K HA 0.154 4.474 4.320 0.000 0.000 0.616 90 K C 0.144 176.716 176.600 -0.046 0.000 2.591 90 K CA 1.615 57.902 56.287 -0.000 0.000 1.991 90 K CB -1.488 30.971 32.500 -0.068 0.000 2.106 90 K HN 1.775 nan 8.250 nan 0.000 0.261 91 G N 1.248 110.024 108.800 -0.039 0.000 2.459 91 G HA2 -0.026 3.934 3.960 0.000 0.000 0.685 91 G HA3 -0.026 3.934 3.960 0.000 0.000 0.685 91 G C 0.731 175.721 174.900 0.149 0.000 1.303 91 G CA -0.436 44.627 45.100 -0.062 0.000 0.907 91 G HN 0.419 nan 8.290 nan 0.000 0.632 92 I N 1.207 121.906 120.570 0.215 0.000 2.323 92 I HA 0.054 4.224 4.170 0.000 0.000 0.159 92 I C 2.768 179.023 176.117 0.229 0.000 1.021 92 I CA 1.434 62.853 61.300 0.199 0.000 1.338 92 I CB -0.491 37.609 38.000 0.168 0.000 1.134 92 I HN 0.801 nan 8.210 nan 0.000 0.423 93 G N -0.023 108.884 108.800 0.178 0.000 3.079 93 G HA2 -0.133 3.827 3.960 0.000 0.000 0.205 93 G HA3 -0.133 3.827 3.960 0.000 0.000 0.205 93 G C -0.270 174.587 174.900 -0.072 0.000 1.203 93 G CA 0.101 45.215 45.100 0.024 0.000 0.929 93 G HN 0.258 nan 8.290 nan 0.000 0.498 94 Y N 0.885 121.199 120.300 0.023 0.000 2.594 94 Y HA 0.472 5.022 4.550 -0.000 0.000 0.342 94 Y C 0.885 176.790 175.900 0.010 0.000 1.010 94 Y CA -0.912 57.199 58.100 0.018 0.000 1.270 94 Y CB 0.430 38.911 38.460 0.035 0.000 1.125 94 Y HN 0.355 nan 8.280 nan 0.000 0.513 95 R N 0.923 121.460 120.500 0.061 0.000 2.734 95 R HA 0.990 5.330 4.340 0.000 0.000 0.271 95 R C -1.888 174.407 176.300 -0.009 0.000 1.021 95 R CA -1.332 54.789 56.100 0.036 0.000 0.893 95 R CB 1.409 31.723 30.300 0.023 0.000 1.244 95 R HN 0.403 nan 8.270 nan 0.000 0.464 96 A N 1.172 123.985 122.820 -0.013 0.000 2.475 96 A HA 0.691 5.011 4.320 0.000 0.000 0.301 96 A C -0.634 176.922 177.584 -0.047 0.000 1.059 96 A CA -0.948 51.063 52.037 -0.043 0.000 0.710 96 A CB 1.914 20.888 19.000 -0.044 0.000 1.288 96 A HN 0.818 nan 8.150 nan 0.000 0.408 97 R N -0.626 119.832 120.500 -0.070 0.000 1.866 97 R HA 0.784 5.124 4.340 0.000 0.000 0.115 97 R C -1.324 174.925 176.300 -0.085 0.000 1.738 97 R CA -0.379 55.681 56.100 -0.066 0.000 1.723 97 R CB 0.185 30.445 30.300 -0.068 0.000 1.274 97 R HN 0.710 nan 8.270 nan 0.000 0.535 98 L N -0.134 121.033 121.223 -0.094 0.000 3.546 98 L HA 0.299 4.639 4.340 0.000 0.000 0.258 98 L C -2.015 174.801 176.870 -0.090 0.000 0.984 98 L CA -0.222 54.552 54.840 -0.111 0.000 1.078 98 L CB 1.504 43.516 42.059 -0.079 0.000 1.801 98 L HN 0.202 nan 8.230 nan 0.000 0.497 99 V N 4.148 124.000 119.914 -0.104 0.000 3.049 99 V HA 0.830 4.950 4.120 0.000 0.000 0.309 99 V C 1.013 177.072 176.094 -0.059 0.000 1.148 99 V CA 0.263 62.520 62.300 -0.072 0.000 0.990 99 V CB 1.435 33.215 31.823 -0.072 0.000 1.039 99 V HN 1.295 nan 8.190 nan 0.000 0.430 100 G N 3.456 112.236 108.800 -0.033 0.000 2.879 100 G HA2 -0.367 3.593 3.960 0.000 0.000 0.353 100 G HA3 -0.367 3.593 3.960 0.000 0.000 0.353 100 G C 0.862 175.758 174.900 -0.006 0.000 1.182 100 G CA 1.738 46.829 45.100 -0.015 0.000 0.957 100 G HN 0.724 nan 8.290 nan 0.000 0.587 101 R N 0.201 120.704 120.500 0.004 0.000 2.612 101 R HA 0.569 4.909 4.340 0.000 0.000 0.260 101 R C 1.164 177.485 176.300 0.034 0.000 0.943 101 R CA 0.495 56.625 56.100 0.049 0.000 1.036 101 R CB 0.762 31.116 30.300 0.090 0.000 1.520 101 R HN 0.705 nan 8.270 nan 0.000 0.563 102 A N 1.630 124.404 122.820 -0.077 0.000 2.246 102 A HA 0.630 4.950 4.320 0.000 0.000 0.291 102 A C -0.120 177.174 177.584 -0.482 0.000 1.103 102 A CA -0.516 51.322 52.037 -0.330 0.000 0.844 102 A CB 0.377 19.280 19.000 -0.161 0.000 1.136 102 A HN 0.277 nan 8.150 nan 0.000 0.500 103 L N -1.794 119.014 121.223 -0.692 0.000 2.341 103 L HA 0.835 5.175 4.340 0.000 0.000 0.267 103 L C -0.384 176.314 176.870 -0.287 0.000 1.009 103 L CA -0.662 53.905 54.840 -0.454 0.000 0.819 103 L CB 1.793 43.549 42.059 -0.505 0.000 1.323 103 L HN 0.827 nan 8.230 nan 0.000 0.425 104 E N 3.409 123.491 120.200 -0.197 0.000 2.222 104 E HA 0.731 5.081 4.350 0.000 0.000 0.267 104 E C -1.672 174.847 176.600 -0.135 0.000 0.963 104 E CA -0.920 55.388 56.400 -0.154 0.000 0.837 104 E CB 1.883 31.505 29.700 -0.130 0.000 1.183 104 E HN 0.729 nan 8.360 nan 0.000 0.403 105 L N 0.582 121.725 121.223 -0.133 0.000 2.705 105 L HA 0.338 4.678 4.340 0.000 0.000 0.260 105 L C -0.715 176.074 176.870 -0.135 0.000 0.921 105 L CA -0.987 53.783 54.840 -0.117 0.000 0.948 105 L CB 0.504 42.501 42.059 -0.104 0.000 1.427 105 L HN 0.638 nan 8.230 nan 0.000 0.432 106 T N -0.342 114.135 114.554 -0.128 0.000 2.767 106 T HA 0.632 4.982 4.350 0.000 0.000 0.288 106 T C 0.489 175.041 174.700 -0.247 0.000 0.963 106 T CA -0.200 61.806 62.100 -0.156 0.000 1.019 106 T CB 1.570 70.362 68.868 -0.126 0.000 0.923 106 T HN 1.096 nan 8.240 nan 0.000 0.468 107 V N -0.223 119.483 119.914 -0.348 0.000 3.098 107 V HA 0.725 4.845 4.120 0.000 0.000 0.416 107 V C 1.039 176.709 176.094 -0.706 0.000 1.449 107 V CA 0.010 61.865 62.300 -0.742 0.000 1.486 107 V CB -0.488 31.155 31.823 -0.301 0.000 1.277 107 V HN 1.425 nan 8.190 nan 0.000 0.623 108 G N 0.721 109.266 108.800 -0.425 0.000 2.956 108 G HA2 -0.269 3.691 3.960 0.000 0.000 0.210 108 G HA3 -0.269 3.691 3.960 0.000 0.000 0.210 108 G C -0.103 174.853 174.900 0.093 0.000 1.316 108 G CA 0.027 45.056 45.100 -0.118 0.000 0.819 108 G HN 0.602 nan 8.290 nan 0.000 0.544 109 F N 2.337 122.223 119.950 -0.108 0.000 2.517 109 F HA 0.207 4.734 4.527 0.000 0.000 0.398 109 F C 1.934 177.721 175.800 -0.023 0.000 1.005 109 F CA 0.966 58.941 58.000 -0.041 0.000 1.221 109 F CB 0.559 39.542 39.000 -0.027 0.000 0.936 109 F HN 0.246 nan 8.300 nan 0.000 0.557 110 S N 1.475 117.223 115.700 0.080 0.000 2.520 110 S HA -0.200 4.270 4.470 0.000 0.000 0.249 110 S C 0.148 174.858 174.600 0.182 0.000 0.983 110 S CA 1.198 59.445 58.200 0.078 0.000 0.958 110 S CB -0.741 62.472 63.200 0.022 0.000 0.750 110 S HN 0.650 nan 8.310 nan 0.000 0.527 111 H N 0.370 119.488 119.070 0.080 0.000 3.287 111 H HA 0.376 4.932 4.556 0.000 0.000 0.330 111 H C -2.620 172.746 175.328 0.064 0.000 1.064 111 H CA -1.559 54.523 56.048 0.057 0.000 1.544 111 H CB 1.135 30.925 29.762 0.047 0.000 1.918 111 H HN 0.049 nan 8.280 nan 0.000 0.477 112 P HA -0.023 nan 4.420 nan 0.000 0.270 112 P C -0.484 176.701 177.300 -0.191 0.000 1.216 112 P CA -0.181 62.800 63.100 -0.198 0.000 0.788 112 P CB 1.049 32.616 31.700 -0.222 0.000 0.883 113 V N 1.087 120.918 119.914 -0.137 0.000 2.472 113 V HA 0.140 4.261 4.120 0.000 0.000 0.290 113 V C 0.436 176.470 176.094 -0.100 0.000 1.037 113 V CA -0.663 61.583 62.300 -0.090 0.000 0.908 113 V CB 1.829 33.601 31.823 -0.085 0.000 0.985 113 V HN 0.240 nan 8.190 nan 0.000 0.454 114 V N 5.483 125.360 119.914 -0.061 0.000 2.284 114 V HA 0.188 4.308 4.120 0.000 0.000 0.260 114 V C 0.139 176.203 176.094 -0.050 0.000 1.084 114 V CA -0.387 61.874 62.300 -0.064 0.000 0.894 114 V CB 1.024 32.832 31.823 -0.026 0.000 1.119 114 V HN 0.626 nan 8.190 nan 0.000 0.484 115 V N 4.459 124.314 119.914 -0.097 0.000 2.222 115 V HA 0.158 4.278 4.120 0.000 0.000 0.253 115 V C 0.906 176.995 176.094 -0.008 0.000 1.210 115 V CA -0.321 61.951 62.300 -0.046 0.000 1.079 115 V CB 0.254 32.038 31.823 -0.066 0.000 1.265 115 V HN 0.907 nan 8.190 nan 0.000 0.494 116 E N 6.757 126.990 120.200 0.056 0.000 2.604 116 E HA -0.065 4.285 4.350 0.000 0.000 0.267 116 E C -2.244 174.526 176.600 0.285 0.000 0.970 116 E CA -0.741 55.721 56.400 0.104 0.000 0.956 116 E CB 1.020 30.767 29.700 0.079 0.000 0.939 116 E HN 0.369 nan 8.360 nan 0.000 0.465 117 P HA 0.266 nan 4.420 nan 0.000 0.288 117 P C -2.551 174.832 177.300 0.139 0.000 1.363 117 P CA -1.636 61.712 63.100 0.413 0.000 0.837 117 P CB 0.850 32.805 31.700 0.424 0.000 0.981 118 P HA 0.137 nan 4.420 nan 0.000 0.275 118 P C 0.151 177.433 177.300 -0.030 0.000 1.228 118 P CA -0.112 62.986 63.100 -0.003 0.000 0.786 118 P CB 1.097 32.778 31.700 -0.032 0.000 0.927 119 E N 1.151 121.344 120.200 -0.012 0.000 2.467 119 E HA 0.103 4.453 4.350 0.000 0.000 0.264 119 E C 1.180 177.761 176.600 -0.032 0.000 1.020 119 E CA 0.982 57.373 56.400 -0.015 0.000 0.945 119 E CB -0.439 29.258 29.700 -0.006 0.000 0.942 119 E HN 0.795 nan 8.360 nan 0.000 0.449 120 G N 3.542 112.325 108.800 -0.028 0.000 2.234 120 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 120 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 120 G C 0.229 175.098 174.900 -0.051 0.000 0.987 120 G CA 0.443 45.525 45.100 -0.030 0.000 0.625 120 G HN 0.516 nan 8.290 nan 0.000 0.532 121 I N 1.212 121.730 120.570 -0.087 0.000 2.493 121 I HA 0.452 4.622 4.170 0.000 0.000 0.298 121 I C -0.080 175.942 176.117 -0.159 0.000 0.998 121 I CA -0.799 60.413 61.300 -0.146 0.000 1.137 121 I CB 2.171 40.031 38.000 -0.232 0.000 1.310 121 I HN -0.041 nan 8.210 nan 0.000 0.445 122 T N 5.532 119.987 114.554 -0.166 0.000 2.781 122 T HA 0.369 4.719 4.350 0.000 0.000 0.305 122 T C -0.356 174.288 174.700 -0.093 0.000 1.001 122 T CA -0.149 61.878 62.100 -0.123 0.000 0.950 122 T CB -0.070 68.698 68.868 -0.167 0.000 0.955 122 T HN 0.218 nan 8.240 nan 0.000 0.471 123 F N 3.812 123.729 119.950 -0.056 0.000 2.438 123 F HA 0.229 4.756 4.527 0.000 0.000 0.360 123 F C 0.876 176.647 175.800 -0.048 0.000 1.118 123 F CA -0.516 57.458 58.000 -0.043 0.000 1.164 123 F CB 0.535 39.517 39.000 -0.029 0.000 1.131 123 F HN 0.364 nan 8.300 nan 0.000 0.527 124 E N 4.031 124.355 120.200 0.207 0.000 2.222 124 E HA 0.345 4.695 4.350 0.000 0.000 0.267 124 E C -0.755 175.885 176.600 0.066 0.000 0.884 124 E CA -0.600 55.850 56.400 0.083 0.000 0.764 124 E CB 2.692 32.401 29.700 0.014 0.000 1.169 124 E HN 0.255 nan 8.360 nan 0.000 0.413 125 V N 3.678 123.608 119.914 0.025 0.000 2.468 125 V HA 0.166 4.286 4.120 0.000 0.000 0.256 125 V C -2.053 174.044 176.094 0.005 0.000 0.998 125 V CA -1.002 61.304 62.300 0.009 0.000 1.114 125 V CB 0.837 32.647 31.823 -0.022 0.000 1.378 125 V HN 0.444 nan 8.190 nan 0.000 0.573 126 P HA 0.398 nan 4.420 nan 0.000 0.225 126 P C -0.075 177.231 177.300 0.010 0.000 1.768 126 P CA 0.572 63.677 63.100 0.007 0.000 0.943 126 P CB 0.566 32.271 31.700 0.008 0.000 1.936 127 E N 0.744 120.948 120.200 0.007 0.000 2.343 127 E HA 0.062 4.412 4.350 0.000 0.000 0.275 127 E C -2.700 173.904 176.600 0.006 0.000 1.225 127 E CA -0.618 55.788 56.400 0.009 0.000 0.947 127 E CB 0.779 30.489 29.700 0.016 0.000 1.273 127 E HN 0.028 nan 8.360 nan 0.000 0.405 128 P HA 0.016 nan 4.420 nan 0.000 0.245 128 P C 0.846 178.155 177.300 0.016 0.000 1.199 128 P CA 1.020 64.123 63.100 0.005 0.000 0.807 128 P CB 0.620 32.323 31.700 0.005 0.000 1.002 129 T N -3.722 110.846 114.554 0.024 0.000 3.019 129 T HA 0.145 4.495 4.350 0.000 0.000 0.247 129 T C 1.032 175.760 174.700 0.046 0.000 0.992 129 T CA -0.219 61.905 62.100 0.040 0.000 1.036 129 T CB -0.121 68.769 68.868 0.038 0.000 1.063 129 T HN -0.091 nan 8.240 nan 0.000 0.476 130 R N 0.954 121.477 120.500 0.039 0.000 2.441 130 R HA 0.600 4.940 4.340 0.000 0.000 0.284 130 R C -1.576 174.754 176.300 0.049 0.000 1.070 130 R CA -0.217 55.911 56.100 0.047 0.000 1.047 130 R CB 0.896 31.218 30.300 0.037 0.000 1.016 130 R HN 0.228 nan 8.270 nan 0.000 0.477 131 V N 5.022 124.976 119.914 0.067 0.000 2.888 131 V HA 0.552 4.672 4.120 0.000 0.000 0.309 131 V C -1.048 175.100 176.094 0.090 0.000 1.114 131 V CA -0.799 61.547 62.300 0.076 0.000 0.940 131 V CB 2.142 34.016 31.823 0.084 0.000 1.021 131 V HN 0.979 nan 8.190 nan 0.000 0.426 132 R N 2.662 123.213 120.500 0.085 0.000 2.629 132 R HA 0.877 5.217 4.340 0.000 0.000 0.266 132 R C -2.441 173.891 176.300 0.054 0.000 1.051 132 R CA -0.753 55.388 56.100 0.067 0.000 0.895 132 R CB 2.165 32.490 30.300 0.042 0.000 1.246 132 R HN 0.336 nan 8.270 nan 0.000 0.459 133 V N 1.890 121.812 119.914 0.013 0.000 2.588 133 V HA 0.313 4.433 4.120 0.000 0.000 0.304 133 V C 0.201 176.227 176.094 -0.114 0.000 1.042 133 V CA -0.378 61.889 62.300 -0.055 0.000 0.877 133 V CB 2.158 33.905 31.823 -0.128 0.000 0.996 133 V HN 1.002 nan 8.190 nan 0.000 0.425 134 S N 2.725 118.293 115.700 -0.219 0.000 2.371 134 S HA 0.668 5.138 4.470 0.000 0.000 0.159 134 S C 0.578 175.096 174.600 -0.137 0.000 1.281 134 S CA 0.420 58.403 58.200 -0.362 0.000 2.161 134 S CB -0.051 62.609 63.200 -0.901 0.000 0.406 134 S HN 1.825 nan 8.310 nan 0.000 0.374 135 G N 0.420 109.147 108.800 -0.122 0.000 2.719 135 G HA2 -0.039 3.921 3.960 0.000 0.000 0.686 135 G HA3 -0.039 3.921 3.960 0.000 0.000 0.686 135 G C -1.248 173.710 174.900 0.098 0.000 1.201 135 G CA -0.677 44.410 45.100 -0.020 0.000 0.768 135 G HN 0.498 nan 8.290 nan 0.000 0.629 136 I N 2.086 122.695 120.570 0.065 0.000 2.330 136 I HA 0.715 4.885 4.170 0.000 0.000 0.286 136 I C 0.504 176.634 176.117 0.022 0.000 1.025 136 I CA -0.249 61.091 61.300 0.066 0.000 1.197 136 I CB 1.438 39.471 38.000 0.055 0.000 1.358 136 I HN 0.817 nan 8.210 nan 0.000 0.467 137 D N 3.560 123.969 120.400 0.015 0.000 2.023 137 D HA -0.062 4.578 4.640 0.000 0.000 0.036 137 D C 0.638 176.933 176.300 -0.009 0.000 1.455 137 D CA 0.434 54.432 54.000 -0.004 0.000 0.570 137 D CB 0.191 40.984 40.800 -0.012 0.000 3.256 137 D HN 0.439 nan 8.370 nan 0.000 0.192 138 K N -1.292 119.101 120.400 -0.012 0.000 2.489 138 K HA -0.186 4.134 4.320 0.000 0.000 0.421 138 K C 1.169 177.755 176.600 -0.022 0.000 0.426 138 K CA 1.184 57.460 56.287 -0.018 0.000 1.856 138 K CB -1.209 31.279 32.500 -0.020 0.000 0.710 138 K HN 0.164 nan 8.250 nan 0.000 0.393 139 Q N 1.772 121.560 119.800 -0.020 0.000 2.436 139 Q HA 0.063 4.403 4.340 0.000 0.000 0.209 139 Q C 1.085 177.073 176.000 -0.020 0.000 0.965 139 Q CA 1.637 57.430 55.803 -0.018 0.000 0.910 139 Q CB 0.274 29.003 28.738 -0.016 0.000 0.980 139 Q HN 0.436 nan 8.270 nan 0.000 0.491 140 K N -2.029 118.355 120.400 -0.026 0.000 2.403 140 K HA 0.150 4.470 4.320 0.000 0.000 0.199 140 K C 1.599 178.169 176.600 -0.050 0.000 1.199 140 K CA 0.566 56.832 56.287 -0.036 0.000 0.924 140 K CB 0.569 33.045 32.500 -0.040 0.000 1.137 140 K HN -0.060 nan 8.250 nan 0.000 0.510 141 V N 1.205 121.092 119.914 -0.045 0.000 2.245 141 V HA -0.178 3.942 4.120 0.000 0.000 0.233 141 V C 2.318 178.382 176.094 -0.050 0.000 1.028 141 V CA 2.367 64.635 62.300 -0.054 0.000 0.991 141 V CB -1.155 30.653 31.823 -0.026 0.000 0.640 141 V HN 0.479 nan 8.190 nan 0.000 0.461 142 G N -0.982 107.791 108.800 -0.045 0.000 2.547 142 G HA2 -0.388 3.572 3.960 0.000 0.000 0.221 142 G HA3 -0.388 3.572 3.960 0.000 0.000 0.221 142 G C 1.541 176.429 174.900 -0.021 0.000 1.140 142 G CA 1.301 46.367 45.100 -0.056 0.000 0.760 142 G HN 0.446 nan 8.290 nan 0.000 0.583 143 Q N 0.399 120.190 119.800 -0.015 0.000 2.029 143 Q HA -0.141 4.199 4.340 0.000 0.000 0.209 143 Q C 2.827 178.836 176.000 0.015 0.000 0.999 143 Q CA 1.814 57.618 55.803 0.003 0.000 0.857 143 Q CB -0.946 27.787 28.738 -0.008 0.000 0.926 143 Q HN 0.343 nan 8.270 nan 0.000 0.415 144 V N 1.511 121.418 119.914 -0.011 0.000 3.244 144 V HA -0.264 3.856 4.120 0.000 0.000 0.273 144 V C 2.340 178.461 176.094 0.045 0.000 1.180 144 V CA 1.179 63.474 62.300 -0.008 0.000 1.182 144 V CB -1.435 30.338 31.823 -0.084 0.000 0.796 144 V HN 0.394 nan 8.190 nan 0.000 0.543 145 A N 0.345 123.215 122.820 0.083 0.000 1.948 145 A HA -0.171 4.149 4.320 0.000 0.000 0.220 145 A C 2.408 180.097 177.584 0.175 0.000 1.177 145 A CA 2.065 54.227 52.037 0.208 0.000 0.636 145 A CB -0.619 18.580 19.000 0.331 0.000 0.815 145 A HN 0.610 nan 8.150 nan 0.000 0.449 146 A N 0.258 123.146 122.820 0.114 0.000 1.844 146 A HA -0.280 4.040 4.320 0.000 0.000 0.214 146 A C 1.736 179.349 177.584 0.047 0.000 1.217 146 A CA 1.902 53.976 52.037 0.062 0.000 0.644 146 A CB -1.373 17.654 19.000 0.045 0.000 0.850 146 A HN 0.698 nan 8.150 nan 0.000 0.456 147 N N -0.343 118.385 118.700 0.047 0.000 2.212 147 N HA -0.310 4.430 4.740 0.000 0.000 0.181 147 N C 1.619 177.164 175.510 0.058 0.000 0.861 147 N CA 2.133 55.216 53.050 0.054 0.000 0.898 147 N CB -0.716 37.816 38.487 0.075 0.000 1.038 147 N HN 0.530 nan 8.380 nan 0.000 0.875 148 I N 0.819 121.443 120.570 0.090 0.000 2.036 148 I HA -0.245 3.925 4.170 0.000 0.000 0.231 148 I C 2.481 178.613 176.117 0.026 0.000 1.044 148 I CA 1.429 62.784 61.300 0.092 0.000 1.315 148 I CB -1.665 36.423 38.000 0.147 0.000 1.051 148 I HN 0.236 nan 8.210 nan 0.000 0.391 149 R N 1.045 121.555 120.500 0.016 0.000 2.134 149 R HA -0.258 4.082 4.340 0.000 0.000 0.248 149 R C 2.338 178.586 176.300 -0.087 0.000 1.143 149 R CA 2.346 58.400 56.100 -0.078 0.000 0.957 149 R CB -0.506 29.689 30.300 -0.174 0.000 0.867 149 R HN 0.463 nan 8.270 nan 0.000 0.441 150 A N 1.618 124.407 122.820 -0.052 0.000 1.883 150 A HA -0.297 4.023 4.320 0.000 0.000 0.226 150 A C 1.922 179.464 177.584 -0.070 0.000 1.512 150 A CA 2.427 54.436 52.037 -0.046 0.000 0.738 150 A CB -1.097 17.895 19.000 -0.014 0.000 0.848 150 A HN 0.453 nan 8.150 nan 0.000 0.477 151 I N -1.608 118.913 120.570 -0.082 0.000 2.677 151 I HA -0.179 3.991 4.170 0.000 0.000 0.268 151 I C 1.043 177.004 176.117 -0.261 0.000 1.183 151 I CA 1.848 63.048 61.300 -0.167 0.000 1.444 151 I CB -1.613 36.283 38.000 -0.174 0.000 1.125 151 I HN 0.464 nan 8.210 nan 0.000 0.465 152 R N 0.741 121.145 120.500 -0.160 0.000 2.980 152 R HA 0.104 4.444 4.340 0.000 0.000 0.211 152 R C 0.143 176.372 176.300 -0.118 0.000 1.542 152 R CA -0.380 55.647 56.100 -0.123 0.000 0.924 152 R CB 0.499 30.737 30.300 -0.103 0.000 1.492 152 R HN 0.100 nan 8.270 nan 0.000 0.436 153 K N 2.560 122.889 120.400 -0.119 0.000 2.191 153 K HA 0.208 4.528 4.320 0.000 0.000 0.244 153 K C -1.958 174.475 176.600 -0.279 0.000 1.083 153 K CA -0.409 55.764 56.287 -0.191 0.000 0.800 153 K CB -0.372 32.047 32.500 -0.136 0.000 1.088 153 K HN 0.224 nan 8.250 nan 0.000 0.525 154 P HA -0.018 nan 4.420 nan 0.000 0.342 154 P C -0.044 177.129 177.300 -0.212 0.000 1.384 154 P CA -0.310 62.449 63.100 -0.568 0.000 0.837 154 P CB -0.021 31.209 31.700 -0.782 0.000 2.025 155 S N -1.777 113.876 115.700 -0.079 0.000 2.793 155 S HA -0.047 4.423 4.470 0.000 0.000 0.639 155 S C 0.115 174.738 174.600 0.038 0.000 3.153 155 S CA 1.268 59.482 58.200 0.023 0.000 3.348 155 S CB -1.346 61.838 63.200 -0.026 0.000 0.330 155 S HN 1.048 nan 8.310 nan 0.000 1.793 156 A N 0.454 123.315 122.820 0.069 0.000 1.943 156 A HA 0.407 4.727 4.320 0.000 0.000 0.232 156 A C 0.121 177.815 177.584 0.184 0.000 2.851 156 A CA 0.784 52.877 52.037 0.094 0.000 2.075 156 A CB -1.217 17.830 19.000 0.079 0.000 0.270 156 A HN 2.249 nan 8.150 nan 0.000 0.917 157 Y N -0.392 119.886 120.300 -0.036 0.000 3.035 157 Y HA -0.276 4.274 4.550 0.000 0.000 0.474 157 Y C -0.069 175.759 175.900 -0.121 0.000 1.222 157 Y CA 2.990 61.052 58.100 -0.065 0.000 2.575 157 Y CB -1.090 37.370 38.460 0.002 0.000 0.874 157 Y HN 1.257 nan 8.280 nan 0.000 0.516 158 H N -0.232 118.933 119.070 0.159 0.000 3.093 158 H HA 0.451 5.007 4.556 0.000 0.000 0.312 158 H C -0.605 174.741 175.328 0.030 0.000 1.213 158 H CA -0.346 55.740 56.048 0.064 0.000 1.366 158 H CB 1.135 30.878 29.762 -0.032 0.000 1.998 158 H HN 0.156 nan 8.280 nan 0.000 0.522 159 E N 2.369 122.742 120.200 0.288 0.000 7.494 159 E HA -0.129 4.221 4.350 0.000 0.000 0.452 159 E C -0.564 176.065 176.600 0.048 0.000 0.340 159 E CA 1.239 57.714 56.400 0.125 0.000 0.626 159 E CB 0.025 29.720 29.700 -0.007 0.000 0.958 159 E HN 0.692 nan 8.360 nan 0.000 0.286 160 K N -0.417 119.999 120.400 0.027 0.000 7.160 160 K HA 0.318 4.638 4.320 0.000 0.000 0.892 160 K C 0.705 177.236 176.600 -0.116 0.000 0.893 160 K CA 0.196 56.332 56.287 -0.252 0.000 1.043 160 K CB -1.445 30.877 32.500 -0.296 0.000 2.006 160 K HN 1.380 nan 8.250 nan 0.000 1.003 161 G N 0.387 109.023 108.800 -0.273 0.000 2.581 161 G HA2 -0.211 3.749 3.960 0.000 0.000 0.291 161 G HA3 -0.211 3.749 3.960 0.000 0.000 0.291 161 G C -0.171 174.696 174.900 -0.055 0.000 1.277 161 G CA 1.110 46.130 45.100 -0.133 0.000 0.959 161 G HN 1.386 nan 8.290 nan 0.000 0.554 162 I N -3.174 117.264 120.570 -0.220 0.000 2.894 162 I HA 0.894 5.064 4.170 0.000 0.000 0.302 162 I C -0.940 174.991 176.117 -0.309 0.000 1.188 162 I CA -1.859 59.412 61.300 -0.047 0.000 1.014 162 I CB 1.951 39.941 38.000 -0.017 0.000 1.242 162 I HN 0.738 nan 8.210 nan 0.000 0.430 163 Y N 2.182 122.462 120.300 -0.034 0.000 2.669 163 Y HA 0.553 5.103 4.550 -0.000 0.000 0.335 163 Y C 0.042 175.967 175.900 0.041 0.000 1.116 163 Y CA -0.675 57.394 58.100 -0.051 0.000 1.081 163 Y CB 0.541 38.997 38.460 -0.007 0.000 1.297 163 Y HN 0.513 nan 8.280 nan 0.000 0.484 164 Y N 0.319 120.731 120.300 0.187 0.000 2.138 164 Y HA 0.276 4.826 4.550 0.000 0.000 0.286 164 Y C 1.598 177.558 175.900 0.100 0.000 1.115 164 Y CA 1.617 59.783 58.100 0.110 0.000 1.105 164 Y CB -0.361 38.148 38.460 0.080 0.000 1.004 164 Y HN 0.671 nan 8.280 nan 0.000 0.494 165 A N -2.033 120.963 122.820 0.293 0.000 2.407 165 A HA 0.252 4.572 4.320 0.000 0.000 0.220 165 A C 1.332 178.997 177.584 0.134 0.000 2.888 165 A CA 0.349 52.480 52.037 0.156 0.000 1.579 165 A CB -1.523 17.544 19.000 0.112 0.000 0.161 165 A HN 0.427 nan 8.150 nan 0.000 0.557 166 G N 0.201 109.118 108.800 0.196 0.000 2.913 166 G HA2 0.454 4.414 3.960 0.000 0.000 0.145 166 G HA3 0.454 4.414 3.960 0.000 0.000 0.145 166 G C 0.115 175.083 174.900 0.113 0.000 1.801 166 G CA 0.520 45.713 45.100 0.155 0.000 1.033 166 G HN 0.480 nan 8.290 nan 0.000 0.495 167 E N 0.035 120.309 120.200 0.122 0.000 2.340 167 E HA 0.382 4.732 4.350 0.000 0.000 0.273 167 E C -2.201 174.484 176.600 0.141 0.000 0.891 167 E CA -1.390 55.067 56.400 0.094 0.000 0.757 167 E CB 2.401 32.145 29.700 0.073 0.000 1.231 167 E HN 0.372 nan 8.360 nan 0.000 0.439 168 P HA 0.385 nan 4.420 nan 0.000 0.293 168 P C -1.147 176.290 177.300 0.229 0.000 1.304 168 P CA -0.558 62.692 63.100 0.251 0.000 0.767 168 P CB 0.951 32.811 31.700 0.266 0.000 1.247 169 V N 0.704 120.743 119.914 0.208 0.000 2.733 169 V HA 0.253 4.373 4.120 0.000 0.000 0.306 169 V C 1.426 177.346 176.094 -0.289 0.000 1.084 169 V CA -0.802 61.532 62.300 0.056 0.000 0.905 169 V CB 1.935 33.766 31.823 0.012 0.000 1.010 169 V HN 0.715 nan 8.190 nan 0.000 0.424 170 R N 5.534 126.037 120.500 0.005 0.000 2.056 170 R HA 0.350 4.690 4.340 0.000 0.000 0.227 170 R C 0.335 176.717 176.300 0.137 0.000 1.149 170 R CA 1.893 58.003 56.100 0.017 0.000 0.937 170 R CB -0.714 29.772 30.300 0.310 0.000 0.835 170 R HN 1.471 nan 8.270 nan 0.000 0.430 171 L N 0.000 121.302 121.223 0.131 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