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 2wro_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 0.004 0.000 1.155 12 P CA 0.000 63.102 63.100 0.004 0.000 0.800 12 P CB 0.000 31.701 31.700 0.003 0.000 0.726 13 K N 0.331 120.733 120.400 0.004 0.000 2.001 13 K HA -0.016 4.304 4.320 -0.000 0.000 0.208 13 K C 1.664 178.267 176.600 0.005 0.000 1.048 13 K CA 1.749 58.039 56.287 0.004 0.000 0.932 13 K CB -0.827 31.675 32.500 0.004 0.000 0.715 13 K HN 0.746 nan 8.250 nan 0.000 0.437 14 G N 2.181 110.984 108.800 0.005 0.000 2.843 14 G HA2 0.021 3.981 3.960 -0.000 0.000 0.205 14 G HA3 0.021 3.981 3.960 -0.000 0.000 0.205 14 G C 0.785 175.689 174.900 0.008 0.000 1.160 14 G CA 0.689 45.792 45.100 0.007 0.000 0.819 14 G HN 0.213 nan 8.290 nan 0.000 0.516 15 V N -4.437 115.481 119.914 0.007 0.000 3.204 15 V HA 0.921 5.041 4.120 -0.000 0.000 0.308 15 V C -0.306 175.793 176.094 0.008 0.000 1.324 15 V CA -0.849 61.456 62.300 0.009 0.000 1.042 15 V CB 1.848 33.676 31.823 0.008 0.000 1.167 15 V HN -0.109 nan 8.190 nan 0.000 0.478 16 S N -0.113 115.592 115.700 0.009 0.000 2.689 16 S HA 0.329 4.799 4.470 -0.000 0.000 0.151 16 S C -0.878 173.727 174.600 0.009 0.000 1.155 16 S CA -0.329 57.876 58.200 0.008 0.000 1.144 16 S CB 0.865 64.070 63.200 0.008 0.000 1.526 16 S HN 0.842 nan 8.310 nan 0.000 0.419 17 V N 3.389 123.308 119.914 0.009 0.000 2.381 17 V HA 0.167 4.287 4.120 -0.000 0.000 0.257 17 V C 0.886 176.986 176.094 0.009 0.000 1.057 17 V CA -0.125 62.180 62.300 0.009 0.000 1.013 17 V CB -0.197 31.631 31.823 0.009 0.000 1.069 17 V HN 0.600 nan 8.190 nan 0.000 0.484 18 E N 3.283 123.489 120.200 0.009 0.000 2.816 18 E HA 0.502 4.852 4.350 -0.000 0.000 0.260 18 E C -0.162 176.444 176.600 0.009 0.000 1.414 18 E CA -0.178 56.227 56.400 0.009 0.000 1.074 18 E CB 1.194 30.899 29.700 0.008 0.000 1.123 18 E HN 0.390 nan 8.360 nan 0.000 0.664 19 V N -1.573 118.346 119.914 0.009 0.000 3.167 19 V HA 0.857 4.976 4.120 -0.000 0.000 0.310 19 V C -0.290 175.809 176.094 0.009 0.000 1.207 19 V CA -0.168 62.137 62.300 0.009 0.000 1.059 19 V CB 1.764 33.593 31.823 0.009 0.000 1.079 19 V HN 0.944 nan 8.190 nan 0.000 0.446 20 A N 0.961 123.786 122.820 0.009 0.000 2.645 20 A HA 0.689 5.009 4.320 -0.000 0.000 0.291 20 A C -2.839 174.751 177.584 0.009 0.000 1.030 20 A CA 0.015 52.057 52.037 0.009 0.000 0.566 20 A CB -0.498 18.507 19.000 0.008 0.000 1.527 20 A HN 0.587 nan 8.150 nan 0.000 0.684 21 P HA 0.212 nan 4.420 nan 0.000 0.203 21 P C 1.000 178.306 177.300 0.009 0.000 1.211 21 P CA 1.539 64.644 63.100 0.009 0.000 0.913 21 P CB 0.050 31.755 31.700 0.007 0.000 0.745 22 G N -0.382 108.422 108.800 0.007 0.000 4.294 22 G HA2 0.255 4.215 3.960 -0.000 0.000 0.301 22 G HA3 0.255 4.215 3.960 -0.000 0.000 0.301 22 G C 0.302 175.206 174.900 0.007 0.000 1.321 22 G CA -0.198 44.906 45.100 0.007 0.000 1.190 22 G HN -0.028 nan 8.290 nan 0.000 0.600 23 R N -1.206 119.299 120.500 0.008 0.000 3.404 23 R HA 0.850 5.190 4.340 -0.000 0.000 0.243 23 R C -1.020 175.285 176.300 0.009 0.000 1.474 23 R CA -0.831 55.274 56.100 0.008 0.000 1.018 23 R CB 1.078 31.382 30.300 0.008 0.000 1.568 23 R HN 0.194 nan 8.270 nan 0.000 0.498 24 V N 0.179 120.099 119.914 0.009 0.000 2.614 24 V HA 0.094 4.214 4.120 -0.000 0.000 0.284 24 V C -1.844 174.256 176.094 0.010 0.000 1.841 24 V CA -0.919 61.387 62.300 0.010 0.000 0.832 24 V CB 1.946 33.776 31.823 0.010 0.000 1.340 24 V HN 0.648 nan 8.190 nan 0.000 0.366 25 K N 1.670 122.076 120.400 0.010 0.000 2.723 25 K HA 0.535 4.855 4.320 -0.000 0.000 0.229 25 K C -1.069 175.538 176.600 0.011 0.000 1.022 25 K CA -0.515 55.779 56.287 0.011 0.000 1.045 25 K CB 2.041 34.546 32.500 0.010 0.000 1.227 25 K HN 0.415 nan 8.250 nan 0.000 0.516 26 V N 3.571 123.492 119.914 0.012 0.000 2.446 26 V HA 0.060 4.180 4.120 -0.000 0.000 0.276 26 V C 0.149 176.252 176.094 0.015 0.000 1.030 26 V CA 0.187 62.495 62.300 0.013 0.000 1.033 26 V CB 0.029 31.860 31.823 0.014 0.000 0.993 26 V HN 0.505 nan 8.190 nan 0.000 0.477 27 K N 3.864 124.272 120.400 0.014 0.000 2.292 27 K HA 0.794 5.114 4.320 -0.000 0.000 0.257 27 K C 0.312 176.921 176.600 0.016 0.000 0.940 27 K CA -0.318 55.977 56.287 0.015 0.000 0.811 27 K CB 2.355 34.862 32.500 0.012 0.000 1.120 27 K HN 0.848 nan 8.250 nan 0.000 0.428 28 G N 2.269 111.081 108.800 0.019 0.000 2.529 28 G HA2 0.198 4.158 3.960 -0.000 0.000 0.238 28 G HA3 0.198 4.158 3.960 -0.000 0.000 0.238 28 G C -2.373 172.542 174.900 0.026 0.000 1.207 28 G CA -0.553 44.560 45.100 0.021 0.000 0.928 28 G HN 0.356 nan 8.290 nan 0.000 0.495 29 P HA 0.131 nan 4.420 nan 0.000 0.199 29 P C 1.474 178.801 177.300 0.046 0.000 1.169 29 P CA 0.994 64.117 63.100 0.039 0.000 0.900 29 P CB 0.104 31.832 31.700 0.047 0.000 0.733 30 K N -0.146 120.295 120.400 0.068 0.000 2.304 30 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 30 K C 1.236 177.870 176.600 0.056 0.000 1.044 30 K CA 1.577 57.912 56.287 0.079 0.000 0.932 30 K CB -1.126 31.457 32.500 0.138 0.000 0.735 30 K HN 0.519 nan 8.250 nan 0.000 0.468 31 G N 0.246 109.073 108.800 0.045 0.000 2.353 31 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.308 31 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.308 31 G C -1.932 172.986 174.900 0.030 0.000 1.418 31 G CA -0.848 44.273 45.100 0.035 0.000 0.966 31 G HN 0.013 nan 8.290 nan 0.000 0.638 32 E N 0.053 120.268 120.200 0.024 0.000 2.133 32 E HA 0.558 4.908 4.350 -0.000 0.000 0.274 32 E C -0.201 176.411 176.600 0.021 0.000 0.930 32 E CA -0.661 55.751 56.400 0.021 0.000 0.770 32 E CB 0.830 30.540 29.700 0.016 0.000 1.104 32 E HN 0.442 nan 8.360 nan 0.000 0.403 33 L N 3.649 124.884 121.223 0.020 0.000 2.307 33 L HA 0.352 4.692 4.340 -0.000 0.000 0.282 33 L C 0.425 177.305 176.870 0.016 0.000 1.051 33 L CA -0.632 54.219 54.840 0.019 0.000 0.804 33 L CB 1.306 43.377 42.059 0.021 0.000 1.197 33 L HN 0.478 nan 8.230 nan 0.000 0.431 34 E N 2.951 123.160 120.200 0.015 0.000 2.427 34 E HA 0.166 4.516 4.350 -0.000 0.000 0.259 34 E C -0.776 175.831 176.600 0.011 0.000 1.267 34 E CA -0.288 56.119 56.400 0.012 0.000 1.425 34 E CB 0.962 30.668 29.700 0.011 0.000 1.482 34 E HN 0.261 nan 8.360 nan 0.000 0.460 35 V N 4.767 124.688 119.914 0.012 0.000 2.387 35 V HA 0.129 4.249 4.120 -0.000 0.000 0.260 35 V C -1.724 174.375 176.094 0.009 0.000 1.054 35 V CA -1.078 61.228 62.300 0.010 0.000 0.967 35 V CB 0.505 32.334 31.823 0.011 0.000 1.036 35 V HN 0.251 nan 8.190 nan 0.000 0.481 36 P HA 0.536 nan 4.420 nan 0.000 0.279 36 P C -0.818 176.485 177.300 0.005 0.000 1.252 36 P CA -0.169 62.935 63.100 0.006 0.000 0.811 36 P CB 2.242 33.945 31.700 0.005 0.000 1.035 37 V N -0.758 119.159 119.914 0.005 0.000 3.076 37 V HA 0.462 4.582 4.120 -0.000 0.000 0.311 37 V C 0.300 176.395 176.094 0.003 0.000 1.346 37 V CA -0.815 61.488 62.300 0.004 0.000 1.056 37 V CB 1.191 33.019 31.823 0.008 0.000 1.093 37 V HN 0.680 nan 8.190 nan 0.000 0.468 38 S N -0.164 115.537 115.700 0.002 0.000 2.652 38 S HA 0.486 4.956 4.470 -0.000 0.000 0.270 38 S C -1.962 172.644 174.600 0.009 0.000 1.243 38 S CA -0.872 57.327 58.200 -0.001 0.000 0.999 38 S CB 1.106 64.299 63.200 -0.013 0.000 0.973 38 S HN 0.661 nan 8.310 nan 0.000 0.544 39 P HA 0.304 nan 4.420 nan 0.000 0.257 39 P C -0.760 176.564 177.300 0.040 0.000 1.281 39 P CA 0.182 63.294 63.100 0.021 0.000 0.826 39 P CB 0.197 31.907 31.700 0.016 0.000 1.237 40 E N 0.491 120.722 120.200 0.051 0.000 2.261 40 E HA 0.395 4.745 4.350 -0.000 0.000 0.239 40 E C 0.225 176.884 176.600 0.099 0.000 0.991 40 E CA -0.071 56.393 56.400 0.106 0.000 0.847 40 E CB 0.942 30.753 29.700 0.186 0.000 1.223 40 E HN 0.073 nan 8.360 nan 0.000 0.446 41 M N 1.201 120.842 119.600 0.067 0.000 1.408 41 M HA 0.001 4.481 4.480 -0.000 0.000 0.553 41 M C -1.372 174.949 176.300 0.035 0.000 2.224 41 M CA 0.876 56.207 55.300 0.052 0.000 0.519 41 M CB 0.181 32.816 32.600 0.058 0.000 4.218 41 M HN 0.248 nan 8.290 nan 0.000 0.656 42 R N -0.198 120.322 120.500 0.032 0.000 4.883 42 R HA 0.309 4.649 4.340 -0.000 0.000 0.225 42 R C -2.072 174.241 176.300 0.022 0.000 0.679 42 R CA 0.362 56.476 56.100 0.024 0.000 0.970 42 R CB -1.214 29.098 30.300 0.020 0.000 1.349 42 R HN 1.708 nan 8.270 nan 0.000 0.479 43 V N -0.619 119.306 119.914 0.018 0.000 2.966 43 V HA 0.602 4.722 4.120 -0.000 0.000 0.288 43 V C -0.211 175.891 176.094 0.014 0.000 1.380 43 V CA -0.836 61.474 62.300 0.017 0.000 0.966 43 V CB 1.453 33.288 31.823 0.020 0.000 1.115 43 V HN 0.599 nan 8.190 nan 0.000 0.436 44 V N 2.084 122.005 119.914 0.012 0.000 3.503 44 V HA 0.425 4.545 4.120 -0.000 0.000 0.294 44 V C 0.760 176.860 176.094 0.010 0.000 1.102 44 V CA -0.783 61.523 62.300 0.010 0.000 0.979 44 V CB 1.756 33.584 31.823 0.008 0.000 1.240 44 V HN 0.825 nan 8.190 nan 0.000 0.444 45 V N 2.120 122.039 119.914 0.009 0.000 2.519 45 V HA -0.044 4.076 4.120 -0.000 0.000 0.258 45 V C 0.961 177.060 176.094 0.009 0.000 0.989 45 V CA 0.368 62.673 62.300 0.009 0.000 1.170 45 V CB -1.003 30.825 31.823 0.007 0.000 1.066 45 V HN 0.744 nan 8.190 nan 0.000 0.469 46 E N 4.920 125.126 120.200 0.010 0.000 3.259 46 E HA -0.003 4.347 4.350 -0.000 0.000 0.307 46 E C 1.008 177.614 176.600 0.009 0.000 1.375 46 E CA 0.084 56.490 56.400 0.011 0.000 1.472 46 E CB -0.476 29.232 29.700 0.013 0.000 1.174 46 E HN 0.843 nan 8.360 nan 0.000 0.473 47 E N -0.521 119.684 120.200 0.008 0.000 3.574 47 E HA -0.331 4.019 4.350 -0.000 0.000 0.379 47 E C 1.202 177.806 176.600 0.006 0.000 1.582 47 E CA 1.406 57.810 56.400 0.007 0.000 1.849 47 E CB -1.084 28.620 29.700 0.006 0.000 1.717 47 E HN 0.490 nan 8.360 nan 0.000 0.433 48 G N 0.156 108.959 108.800 0.006 0.000 2.542 48 G HA2 0.281 4.241 3.960 -0.000 0.000 0.211 48 G HA3 0.281 4.241 3.960 -0.000 0.000 0.211 48 G C 0.755 175.658 174.900 0.005 0.000 1.702 48 G CA 0.940 46.042 45.100 0.005 0.000 0.935 48 G HN 0.541 nan 8.290 nan 0.000 0.509 49 V N -1.508 118.409 119.914 0.005 0.000 3.697 49 V HA 0.616 4.736 4.120 -0.000 0.000 0.285 49 V C 0.073 176.172 176.094 0.009 0.000 1.041 49 V CA -0.755 61.548 62.300 0.005 0.000 1.045 49 V CB 0.862 32.688 31.823 0.004 0.000 1.227 49 V HN 0.445 nan 8.190 nan 0.000 0.448 50 V N 0.649 120.569 119.914 0.011 0.000 3.087 50 V HA 0.637 4.757 4.120 -0.000 0.000 0.306 50 V C -0.165 175.943 176.094 0.023 0.000 1.187 50 V CA -0.984 61.326 62.300 0.016 0.000 0.999 50 V CB 1.798 33.631 31.823 0.017 0.000 1.049 50 V HN 1.209 nan 8.190 nan 0.000 0.431 51 R N 1.311 121.828 120.500 0.028 0.000 2.867 51 R HA 0.978 5.318 4.340 -0.000 0.000 0.227 51 R C -1.384 174.949 176.300 0.056 0.000 1.372 51 R CA -0.912 55.212 56.100 0.039 0.000 1.083 51 R CB 1.373 31.689 30.300 0.028 0.000 1.596 51 R HN 0.368 nan 8.270 nan 0.000 0.522 52 V N 0.013 119.973 119.914 0.078 0.000 2.789 52 V HA 0.287 4.407 4.120 -0.000 0.000 0.300 52 V C -0.979 175.152 176.094 0.062 0.000 1.184 52 V CA -0.751 61.615 62.300 0.111 0.000 0.930 52 V CB 1.904 33.856 31.823 0.215 0.000 1.041 52 V HN 0.710 nan 8.190 nan 0.000 0.430 53 E N 2.880 123.097 120.200 0.029 0.000 2.334 53 E HA 0.845 5.194 4.350 -0.000 0.000 0.256 53 E C -1.118 175.482 176.600 -0.000 0.000 0.958 53 E CA -0.785 55.598 56.400 -0.030 0.000 0.821 53 E CB 2.591 32.278 29.700 -0.021 0.000 1.269 53 E HN 0.740 nan 8.360 nan 0.000 0.413 54 R N -0.864 119.622 120.500 -0.023 0.000 2.710 54 R HA 0.403 4.743 4.340 -0.000 0.000 0.270 54 R C -2.122 174.176 176.300 -0.004 0.000 1.021 54 R CA -1.129 54.981 56.100 0.017 0.000 0.889 54 R CB -0.407 29.922 30.300 0.049 0.000 1.243 54 R HN 0.180 nan 8.270 nan 0.000 0.464 55 P HA -0.099 nan 4.420 nan 0.000 0.216 55 P C -0.365 176.886 177.300 -0.083 0.000 1.153 55 P CA 1.029 64.114 63.100 -0.025 0.000 0.848 55 P CB 0.243 31.944 31.700 0.002 0.000 0.787 56 S N -1.429 114.191 115.700 -0.133 0.000 2.595 56 S HA 0.335 4.805 4.470 -0.000 0.000 0.281 56 S C -0.005 174.529 174.600 -0.110 0.000 1.117 56 S CA -0.812 57.285 58.200 -0.171 0.000 0.873 56 S CB 1.587 64.588 63.200 -0.332 0.000 1.108 56 S HN -0.186 nan 8.310 nan 0.000 0.477 57 D N 0.971 121.321 120.400 -0.082 0.000 2.319 57 D HA 0.106 4.746 4.640 -0.000 0.000 0.230 57 D C 0.047 176.334 176.300 -0.021 0.000 1.094 57 D CA 0.209 54.184 54.000 -0.042 0.000 0.856 57 D CB 0.022 40.799 40.800 -0.037 0.000 0.915 57 D HN 0.636 nan 8.370 nan 0.000 0.517 58 E N 0.659 120.830 120.200 -0.047 0.000 2.418 58 E HA 0.065 4.415 4.350 -0.000 0.000 0.261 58 E C 1.133 177.785 176.600 0.087 0.000 1.070 58 E CA -0.167 56.237 56.400 0.007 0.000 0.931 58 E CB 1.423 31.108 29.700 -0.026 0.000 0.954 58 E HN -0.012 nan 8.360 nan 0.000 0.439 59 R N 1.846 122.401 120.500 0.090 0.000 2.161 59 R HA -0.028 4.312 4.340 -0.000 0.000 0.213 59 R C 1.843 178.211 176.300 0.113 0.000 1.055 59 R CA 0.643 56.796 56.100 0.089 0.000 0.996 59 R CB 0.210 30.544 30.300 0.057 0.000 0.901 59 R HN 0.425 nan 8.270 nan 0.000 0.456 60 R N -0.922 119.674 120.500 0.160 0.000 2.159 60 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 60 R C 1.097 177.424 176.300 0.044 0.000 1.131 60 R CA 1.473 57.642 56.100 0.114 0.000 0.982 60 R CB -0.086 30.304 30.300 0.150 0.000 0.868 60 R HN 0.422 nan 8.270 nan 0.000 0.453 61 H N -1.145 117.940 119.070 0.026 0.000 2.681 61 H HA 0.159 4.715 4.556 -0.000 0.000 0.268 61 H C 1.148 176.510 175.328 0.057 0.000 0.967 61 H CA 0.122 56.190 56.048 0.034 0.000 1.233 61 H CB 0.204 29.984 29.762 0.029 0.000 1.445 61 H HN -0.102 nan 8.280 nan 0.000 0.494 62 K N 0.810 121.327 120.400 0.194 0.000 2.642 62 K HA -0.064 4.256 4.320 -0.000 0.000 0.194 62 K C 0.825 177.510 176.600 0.141 0.000 1.039 62 K CA 0.708 57.099 56.287 0.173 0.000 0.947 62 K CB 0.123 32.700 32.500 0.128 0.000 0.784 62 K HN 0.168 nan 8.250 nan 0.000 0.491 63 S N -0.072 115.682 115.700 0.090 0.000 2.502 63 S HA 0.111 4.581 4.470 -0.000 0.000 0.228 63 S C 1.504 176.112 174.600 0.013 0.000 1.061 63 S CA -0.061 58.156 58.200 0.027 0.000 0.935 63 S CB 0.163 63.366 63.200 0.005 0.000 0.809 63 S HN 0.222 nan 8.310 nan 0.000 0.510 64 L N 1.469 122.719 121.223 0.045 0.000 2.191 64 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 64 L C 1.273 178.185 176.870 0.071 0.000 1.103 64 L CA 0.838 55.703 54.840 0.042 0.000 0.769 64 L CB -0.854 41.235 42.059 0.051 0.000 0.908 64 L HN 0.422 nan 8.230 nan 0.000 0.438 65 H N -0.077 119.012 119.070 0.031 0.000 2.629 65 H HA 0.356 4.912 4.556 -0.000 0.000 0.357 65 H C 1.163 176.501 175.328 0.017 0.000 1.121 65 H CA -0.092 55.971 56.048 0.026 0.000 1.406 65 H CB 1.123 30.902 29.762 0.029 0.000 1.456 65 H HN 0.168 nan 8.280 nan 0.000 0.579 66 G N 2.770 111.331 108.800 -0.398 0.000 2.451 66 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.253 66 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.253 66 G C 0.987 175.771 174.900 -0.194 0.000 1.033 66 G CA 0.972 45.812 45.100 -0.433 0.000 0.633 66 G HN 0.738 nan 8.290 nan 0.000 0.537 67 L N 1.095 122.230 121.223 -0.146 0.000 1.913 67 L HA 0.128 4.467 4.340 -0.000 0.000 0.217 67 L C 2.933 179.779 176.870 -0.040 0.000 1.086 67 L CA 3.557 58.354 54.840 -0.072 0.000 0.772 67 L CB -1.201 40.833 42.059 -0.042 0.000 0.887 67 L HN 0.291 nan 8.230 nan 0.000 0.432 68 T N -0.501 114.043 114.554 -0.016 0.000 2.946 68 T HA -0.211 4.139 4.350 -0.000 0.000 0.271 68 T C 1.880 176.580 174.700 0.001 0.000 1.104 68 T CA 1.285 63.385 62.100 -0.001 0.000 1.114 68 T CB -0.528 68.348 68.868 0.013 0.000 0.867 68 T HN 0.308 nan 8.240 nan 0.000 0.513 69 R N 0.837 121.335 120.500 -0.004 0.000 2.303 69 R HA -0.091 4.249 4.340 -0.000 0.000 0.225 69 R C 1.110 177.406 176.300 -0.007 0.000 1.114 69 R CA 1.344 57.446 56.100 0.003 0.000 1.007 69 R CB -0.038 30.259 30.300 -0.004 0.000 0.861 69 R HN 0.310 nan 8.270 nan 0.000 0.471 70 T N -1.352 113.192 114.554 -0.015 0.000 3.029 70 T HA 0.162 4.512 4.350 -0.000 0.000 0.256 70 T C 1.260 175.954 174.700 -0.009 0.000 0.914 70 T CA -0.364 61.728 62.100 -0.013 0.000 0.880 70 T CB 0.198 69.053 68.868 -0.022 0.000 1.246 70 T HN 0.033 nan 8.240 nan 0.000 0.523 71 L N 1.340 122.557 121.223 -0.009 0.000 2.129 71 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 71 L C 1.837 178.708 176.870 0.001 0.000 1.087 71 L CA 1.122 55.959 54.840 -0.004 0.000 0.757 71 L CB -0.514 41.542 42.059 -0.004 0.000 0.896 71 L HN 0.288 nan 8.230 nan 0.000 0.434 72 I N -0.904 119.667 120.570 0.003 0.000 3.462 72 I HA 0.049 4.219 4.170 -0.000 0.000 0.290 72 I C 2.667 178.787 176.117 0.005 0.000 1.236 72 I CA 0.774 62.077 61.300 0.006 0.000 1.418 72 I CB -1.371 36.634 38.000 0.008 0.000 1.102 72 I HN 0.047 nan 8.210 nan 0.000 0.441 73 A N 1.934 124.755 122.820 0.002 0.000 1.883 73 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 73 A C 2.061 179.644 177.584 -0.002 0.000 1.186 73 A CA 1.808 53.845 52.037 -0.001 0.000 0.624 73 A CB -0.721 18.277 19.000 -0.004 0.000 0.822 73 A HN 0.398 nan 8.150 nan 0.000 0.444 74 N N 0.346 119.046 118.700 -0.000 0.000 2.205 74 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 74 N C 1.860 177.374 175.510 0.008 0.000 1.015 74 N CA 1.509 54.561 53.050 0.003 0.000 0.862 74 N CB -0.431 38.061 38.487 0.007 0.000 0.986 74 N HN 0.528 nan 8.380 nan 0.000 0.429 75 A N 0.784 123.609 122.820 0.009 0.000 1.854 75 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 75 A C 2.572 180.163 177.584 0.012 0.000 1.192 75 A CA 1.038 53.083 52.037 0.013 0.000 0.611 75 A CB -0.770 18.237 19.000 0.013 0.000 0.832 75 A HN 0.067 nan 8.150 nan 0.000 0.442 76 V N 0.489 120.408 119.914 0.008 0.000 2.261 76 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 76 V C 1.944 178.039 176.094 0.002 0.000 1.047 76 V CA 2.187 64.491 62.300 0.006 0.000 1.015 76 V CB -0.691 31.135 31.823 0.004 0.000 0.642 76 V HN 0.496 nan 8.190 nan 0.000 0.446 77 K N 0.442 120.839 120.400 -0.005 0.000 2.630 77 K HA 0.086 4.406 4.320 -0.000 0.000 0.204 77 K C 1.497 178.086 176.600 -0.018 0.000 1.024 77 K CA 0.516 56.792 56.287 -0.018 0.000 1.157 77 K CB -0.181 32.304 32.500 -0.025 0.000 0.899 77 K HN 0.545 nan 8.250 nan 0.000 0.501 78 G N 0.344 109.146 108.800 0.003 0.000 3.126 78 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.224 78 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.224 78 G C 1.129 176.053 174.900 0.040 0.000 1.142 78 G CA 0.059 45.172 45.100 0.022 0.000 0.759 78 G HN 0.248 nan 8.290 nan 0.000 0.550 79 V N -2.066 117.864 119.914 0.026 0.000 3.612 79 V HA 0.278 4.398 4.120 -0.000 0.000 0.268 79 V C 1.327 177.437 176.094 0.027 0.000 1.365 79 V CA 0.951 63.274 62.300 0.038 0.000 1.044 79 V CB 0.413 32.253 31.823 0.029 0.000 0.820 79 V HN 0.248 nan 8.190 nan 0.000 0.444 80 S N 0.666 116.365 115.700 -0.002 0.000 2.738 80 S HA 0.392 4.862 4.470 -0.000 0.000 0.227 80 S C 0.239 174.793 174.600 -0.076 0.000 1.311 80 S CA 0.116 58.303 58.200 -0.022 0.000 1.249 80 S CB -0.888 62.298 63.200 -0.023 0.000 1.030 80 S HN 0.664 nan 8.310 nan 0.000 0.512 81 E N -0.151 119.988 120.200 -0.100 0.000 2.252 81 E HA -0.149 4.201 4.350 -0.000 0.000 0.199 81 E C 0.265 176.565 176.600 -0.500 0.000 1.352 81 E CA 0.450 56.632 56.400 -0.364 0.000 0.682 81 E CB -1.494 28.029 29.700 -0.294 0.000 1.142 81 E HN 0.819 nan 8.360 nan 0.000 0.367 82 G N 0.532 109.131 108.800 -0.336 0.000 4.804 82 G HA2 0.362 4.322 3.960 -0.000 0.000 0.310 82 G HA3 0.362 4.322 3.960 -0.000 0.000 0.310 82 G C 0.113 174.946 174.900 -0.112 0.000 1.389 82 G CA -0.236 44.735 45.100 -0.215 0.000 1.106 82 G HN 0.373 nan 8.290 nan 0.000 0.595 83 Y N -1.640 118.667 120.300 0.012 0.000 2.638 83 Y HA 0.357 4.907 4.550 -0.000 0.000 0.275 83 Y C 1.675 177.579 175.900 0.008 0.000 1.122 83 Y CA -0.326 57.780 58.100 0.011 0.000 1.266 83 Y CB -0.554 37.913 38.460 0.012 0.000 1.317 83 Y HN 0.125 nan 8.280 nan 0.000 0.501 84 S N 1.152 116.983 115.700 0.217 0.000 4.029 84 S HA -0.374 4.096 4.470 -0.000 0.000 0.538 84 S C 0.099 174.808 174.600 0.182 0.000 1.017 84 S CA 2.240 60.555 58.200 0.191 0.000 3.445 84 S CB -1.070 62.154 63.200 0.040 0.000 2.294 84 S HN 0.731 nan 8.310 nan 0.000 0.633 85 K N 1.205 121.663 120.400 0.097 0.000 6.703 85 K HA -0.167 4.153 4.320 -0.000 0.000 0.800 85 K C -1.220 175.393 176.600 0.022 0.000 2.378 85 K CA 1.031 57.351 56.287 0.054 0.000 1.724 85 K CB -0.774 31.746 32.500 0.033 0.000 2.267 85 K HN 0.783 nan 8.250 nan 0.000 0.261 86 E N 5.921 126.127 120.200 0.009 0.000 2.290 86 E HA 0.430 4.780 4.350 -0.000 0.000 0.274 86 E C -1.040 175.545 176.600 -0.024 0.000 0.889 86 E CA -0.874 55.523 56.400 -0.005 0.000 0.760 86 E CB 1.190 30.906 29.700 0.025 0.000 1.206 86 E HN 0.406 nan 8.360 nan 0.000 0.419 87 L N 3.342 124.533 121.223 -0.054 0.000 2.316 87 L HA 0.367 4.707 4.340 -0.000 0.000 0.280 87 L C -0.507 176.370 176.870 0.012 0.000 1.006 87 L CA -1.061 53.749 54.840 -0.050 0.000 0.836 87 L CB 1.227 43.200 42.059 -0.143 0.000 1.221 87 L HN 0.376 nan 8.230 nan 0.000 0.418 88 L N 5.498 126.758 121.223 0.061 0.000 2.290 88 L HA 0.456 4.796 4.340 -0.000 0.000 0.284 88 L C 0.095 177.041 176.870 0.125 0.000 1.078 88 L CA -0.160 54.721 54.840 0.067 0.000 0.815 88 L CB 1.224 43.308 42.059 0.042 0.000 1.162 88 L HN 0.554 nan 8.230 nan 0.000 0.435 89 I N 0.930 121.568 120.570 0.115 0.000 2.382 89 I HA 0.445 4.615 4.170 -0.000 0.000 0.285 89 I C -0.005 176.202 176.117 0.149 0.000 1.007 89 I CA -0.750 60.660 61.300 0.182 0.000 1.142 89 I CB 1.399 39.503 38.000 0.172 0.000 1.289 89 I HN 0.366 nan 8.210 nan 0.000 0.453 90 K N 4.629 125.121 120.400 0.154 0.000 2.098 90 K HA 0.789 5.109 4.320 -0.000 0.000 0.257 90 K C 0.206 176.803 176.600 -0.006 0.000 0.999 90 K CA -0.154 56.160 56.287 0.045 0.000 0.924 90 K CB 1.555 34.034 32.500 -0.035 0.000 1.028 90 K HN 1.085 nan 8.250 nan 0.000 0.466 91 G N 0.543 109.295 108.800 -0.080 0.000 2.525 91 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.685 91 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.685 91 G C 0.509 175.379 174.900 -0.051 0.000 1.285 91 G CA -0.572 44.393 45.100 -0.224 0.000 0.849 91 G HN 0.433 nan 8.290 nan 0.000 0.653 92 I N 1.183 121.723 120.570 -0.051 0.000 2.146 92 I HA 0.182 4.352 4.170 -0.000 0.000 0.231 92 I C 2.644 178.846 176.117 0.143 0.000 1.063 92 I CA 1.021 62.345 61.300 0.040 0.000 1.340 92 I CB -0.652 37.359 38.000 0.018 0.000 1.100 92 I HN 0.735 nan 8.210 nan 0.000 0.403 93 G N 0.212 109.131 108.800 0.198 0.000 3.194 93 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.208 93 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.208 93 G C -0.247 174.888 174.900 0.392 0.000 1.240 93 G CA 0.205 45.456 45.100 0.251 0.000 1.044 93 G HN 0.312 nan 8.290 nan 0.000 0.495 94 Y N 0.448 120.752 120.300 0.007 0.000 2.747 94 Y HA 0.324 4.874 4.550 -0.000 0.000 0.362 94 Y C 0.585 176.496 175.900 0.018 0.000 1.026 94 Y CA -1.787 56.321 58.100 0.014 0.000 1.135 94 Y CB 0.349 38.820 38.460 0.018 0.000 1.175 94 Y HN 0.265 nan 8.280 nan 0.000 0.643 95 R N 0.361 120.920 120.500 0.098 0.000 2.287 95 R HA 0.841 5.181 4.340 -0.000 0.000 0.316 95 R C -0.551 175.767 176.300 0.030 0.000 1.050 95 R CA -0.778 55.360 56.100 0.062 0.000 0.983 95 R CB 0.915 31.244 30.300 0.049 0.000 1.140 95 R HN 0.344 nan 8.270 nan 0.000 0.528 96 A N 3.980 126.820 122.820 0.033 0.000 2.404 96 A HA 0.279 4.599 4.320 -0.000 0.000 0.273 96 A C -0.170 177.427 177.584 0.023 0.000 1.144 96 A CA -0.424 51.625 52.037 0.021 0.000 0.806 96 A CB 0.318 19.332 19.000 0.023 0.000 1.080 96 A HN 0.855 nan 8.150 nan 0.000 0.509 97 R N 1.519 122.031 120.500 0.020 0.000 2.873 97 R HA 0.673 5.013 4.340 -0.000 0.000 0.264 97 R C -1.538 174.782 176.300 0.033 0.000 1.026 97 R CA -0.837 55.276 56.100 0.021 0.000 1.002 97 R CB 1.223 31.530 30.300 0.011 0.000 1.174 97 R HN 0.596 nan 8.270 nan 0.000 0.488 98 L N 3.353 124.594 121.223 0.031 0.000 2.457 98 L HA 0.370 4.710 4.340 -0.000 0.000 0.252 98 L C -1.578 175.301 176.870 0.014 0.000 1.132 98 L CA -0.415 54.450 54.840 0.041 0.000 0.938 98 L CB 1.284 43.377 42.059 0.056 0.000 1.246 98 L HN 0.276 nan 8.230 nan 0.000 0.476 99 V N 3.973 123.887 119.914 0.001 0.000 2.785 99 V HA 0.798 4.918 4.120 -0.000 0.000 0.300 99 V C 1.454 177.527 176.094 -0.035 0.000 1.062 99 V CA 0.422 62.713 62.300 -0.016 0.000 1.029 99 V CB 0.773 32.585 31.823 -0.020 0.000 1.024 99 V HN 0.984 nan 8.190 nan 0.000 0.477 100 G N 3.424 112.200 108.800 -0.039 0.000 2.627 100 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.312 100 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.312 100 G C 0.854 175.706 174.900 -0.080 0.000 1.299 100 G CA 1.192 46.258 45.100 -0.057 0.000 0.989 100 G HN 0.812 nan 8.290 nan 0.000 0.547 101 R N 0.316 120.740 120.500 -0.126 0.000 2.237 101 R HA 0.554 4.894 4.340 -0.000 0.000 0.195 101 R C 1.674 177.757 176.300 -0.361 0.000 0.956 101 R CA 1.179 57.160 56.100 -0.199 0.000 1.029 101 R CB -0.207 29.972 30.300 -0.202 0.000 0.972 101 R HN 0.948 nan 8.270 nan 0.000 0.493 102 A N 0.740 123.388 122.820 -0.288 0.000 2.272 102 A HA 0.373 4.693 4.320 -0.000 0.000 0.275 102 A C -0.957 176.589 177.584 -0.063 0.000 1.096 102 A CA -0.495 51.350 52.037 -0.320 0.000 0.822 102 A CB 0.603 19.499 19.000 -0.173 0.000 1.088 102 A HN 0.219 nan 8.150 nan 0.000 0.495 103 L N 0.606 121.930 121.223 0.167 0.000 2.276 103 L HA 0.358 4.698 4.340 -0.000 0.000 0.286 103 L C 0.227 177.170 176.870 0.123 0.000 1.024 103 L CA 0.108 55.109 54.840 0.269 0.000 0.826 103 L CB 0.966 43.302 42.059 0.462 0.000 1.211 103 L HN 0.749 nan 8.230 nan 0.000 0.422 104 E N 6.660 126.895 120.200 0.059 0.000 2.127 104 E HA 0.148 4.498 4.350 -0.000 0.000 0.262 104 E C -0.912 175.694 176.600 0.009 0.000 1.144 104 E CA -0.503 55.907 56.400 0.018 0.000 1.144 104 E CB 0.157 29.854 29.700 -0.006 0.000 1.297 104 E HN 0.728 nan 8.360 nan 0.000 0.469 105 L N 1.705 122.935 121.223 0.012 0.000 2.363 105 L HA 0.365 4.705 4.340 -0.000 0.000 0.286 105 L C 0.095 176.939 176.870 -0.044 0.000 1.106 105 L CA -0.727 54.105 54.840 -0.013 0.000 0.859 105 L CB 0.159 42.210 42.059 -0.013 0.000 1.223 105 L HN 0.036 nan 8.230 nan 0.000 0.446 106 T N 1.741 116.264 114.554 -0.052 0.000 2.727 106 T HA 0.508 4.858 4.350 -0.000 0.000 0.295 106 T C 0.111 174.707 174.700 -0.173 0.000 0.915 106 T CA -0.512 61.548 62.100 -0.068 0.000 1.066 106 T CB 0.838 69.683 68.868 -0.038 0.000 0.891 106 T HN 0.673 nan 8.240 nan 0.000 0.516 107 V N 0.560 120.300 119.914 -0.291 0.000 2.760 107 V HA 0.860 4.980 4.120 -0.000 0.000 0.309 107 V C 0.972 176.664 176.094 -0.669 0.000 1.077 107 V CA -0.047 61.747 62.300 -0.843 0.000 0.910 107 V CB 0.935 31.973 31.823 -1.308 0.000 1.008 107 V HN 1.160 nan 8.190 nan 0.000 0.424 108 G N 4.177 112.686 108.800 -0.485 0.000 3.773 108 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.355 108 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.355 108 G C 0.074 174.890 174.900 -0.140 0.000 1.323 108 G CA 1.182 46.184 45.100 -0.163 0.000 1.103 108 G HN 1.466 nan 8.290 nan 0.000 0.716 109 F N 2.340 122.285 119.950 -0.010 0.000 2.505 109 F HA 0.130 4.657 4.527 -0.000 0.000 0.370 109 F C 2.146 177.964 175.800 0.030 0.000 1.009 109 F CA 1.013 59.023 58.000 0.017 0.000 1.244 109 F CB 0.087 39.096 39.000 0.015 0.000 0.925 109 F HN 0.517 nan 8.300 nan 0.000 0.590 110 S N -0.510 115.343 115.700 0.256 0.000 2.522 110 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 110 S C 0.271 174.991 174.600 0.200 0.000 0.986 110 S CA 0.400 58.702 58.200 0.170 0.000 0.929 110 S CB -0.534 62.746 63.200 0.133 0.000 0.769 110 S HN 0.672 nan 8.310 nan 0.000 0.529 111 H N 3.777 122.906 119.070 0.098 0.000 2.541 111 H HA 0.495 5.051 4.556 -0.000 0.000 0.316 111 H C -2.443 172.913 175.328 0.047 0.000 1.043 111 H CA -2.126 53.947 56.048 0.041 0.000 1.232 111 H CB 0.930 30.688 29.762 -0.007 0.000 1.406 111 H HN 0.107 nan 8.280 nan 0.000 0.469 112 P HA -0.058 nan 4.420 nan 0.000 0.270 112 P C -0.648 176.562 177.300 -0.151 0.000 1.221 112 P CA -0.101 62.920 63.100 -0.131 0.000 0.788 112 P CB 1.039 32.648 31.700 -0.153 0.000 0.904 113 V N 0.926 120.798 119.914 -0.070 0.000 2.547 113 V HA 0.353 4.473 4.120 -0.000 0.000 0.299 113 V C 0.390 176.459 176.094 -0.041 0.000 1.040 113 V CA -0.634 61.639 62.300 -0.046 0.000 0.913 113 V CB 1.761 33.587 31.823 0.005 0.000 0.992 113 V HN 0.481 nan 8.190 nan 0.000 0.449 114 V N 2.305 122.200 119.914 -0.032 0.000 2.357 114 V HA 0.620 4.740 4.120 -0.000 0.000 0.281 114 V C -0.656 175.447 176.094 0.015 0.000 1.015 114 V CA -0.531 61.759 62.300 -0.016 0.000 0.827 114 V CB 1.321 33.123 31.823 -0.036 0.000 1.018 114 V HN 0.478 nan 8.190 nan 0.000 0.432 115 V N 4.243 124.194 119.914 0.061 0.000 2.275 115 V HA 0.395 4.515 4.120 -0.000 0.000 0.272 115 V C 0.374 176.536 176.094 0.112 0.000 1.028 115 V CA -0.221 62.156 62.300 0.128 0.000 0.810 115 V CB 0.941 32.895 31.823 0.217 0.000 1.043 115 V HN 1.036 nan 8.190 nan 0.000 0.453 116 E N 7.298 127.499 120.200 0.002 0.000 2.316 116 E HA 0.293 4.643 4.350 -0.000 0.000 0.275 116 E C -2.077 174.423 176.600 -0.166 0.000 1.029 116 E CA -1.715 54.603 56.400 -0.137 0.000 0.871 116 E CB 1.120 30.761 29.700 -0.098 0.000 1.022 116 E HN 0.459 nan 8.360 nan 0.000 0.418 117 P HA 0.088 nan 4.420 nan 0.000 0.269 117 P C -2.517 174.729 177.300 -0.090 0.000 1.209 117 P CA -0.907 61.926 63.100 -0.446 0.000 0.776 117 P CB 0.335 31.501 31.700 -0.889 0.000 0.876 118 P HA 0.323 nan 4.420 nan 0.000 0.283 118 P C -0.581 176.735 177.300 0.027 0.000 1.271 118 P CA -0.573 62.554 63.100 0.045 0.000 0.841 118 P CB 0.952 32.702 31.700 0.084 0.000 1.122 119 E N -0.175 120.034 120.200 0.015 0.000 1.775 119 E HA 0.423 4.773 4.350 -0.000 0.000 0.266 119 E C 0.756 177.369 176.600 0.022 0.000 1.191 119 E CA 0.559 56.965 56.400 0.009 0.000 1.048 119 E CB -1.258 28.444 29.700 0.003 0.000 1.081 119 E HN 0.741 nan 8.360 nan 0.000 0.434 120 G N 2.858 111.676 108.800 0.031 0.000 2.731 120 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.219 120 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.219 120 G C -0.122 174.810 174.900 0.054 0.000 0.989 120 G CA -0.492 44.630 45.100 0.038 0.000 0.871 120 G HN 0.376 nan 8.290 nan 0.000 0.591 121 I N 0.716 121.330 120.570 0.074 0.000 2.913 121 I HA 0.598 4.768 4.170 -0.000 0.000 0.302 121 I C -0.593 175.621 176.117 0.162 0.000 1.246 121 I CA -0.907 60.461 61.300 0.114 0.000 1.010 121 I CB 2.686 40.783 38.000 0.162 0.000 1.259 121 I HN 0.028 nan 8.210 nan 0.000 0.434 122 T N 3.058 117.715 114.554 0.172 0.000 2.893 122 T HA 0.614 4.964 4.350 -0.000 0.000 0.293 122 T C -0.900 174.018 174.700 0.363 0.000 1.027 122 T CA -0.532 61.701 62.100 0.222 0.000 0.988 122 T CB 1.461 70.354 68.868 0.042 0.000 1.043 122 T HN 0.057 nan 8.240 nan 0.000 0.461 123 F N 1.943 121.862 119.950 -0.052 0.000 2.425 123 F HA 0.663 5.190 4.527 -0.000 0.000 0.331 123 F C 0.852 176.624 175.800 -0.046 0.000 1.085 123 F CA -1.138 56.836 58.000 -0.044 0.000 1.028 123 F CB 1.214 40.193 39.000 -0.035 0.000 1.177 123 F HN 0.449 nan 8.300 nan 0.000 0.487 124 E N 0.543 120.801 120.200 0.096 0.000 2.450 124 E HA 0.682 5.032 4.350 -0.000 0.000 0.272 124 E C -1.393 175.227 176.600 0.032 0.000 0.967 124 E CA -0.822 55.605 56.400 0.044 0.000 0.818 124 E CB 2.525 32.226 29.700 0.001 0.000 1.401 124 E HN 0.211 nan 8.360 nan 0.000 0.450 125 V N 2.037 121.963 119.914 0.021 0.000 3.138 125 V HA 0.104 4.224 4.120 -0.000 0.000 0.307 125 V C -1.903 174.198 176.094 0.013 0.000 0.985 125 V CA -0.770 61.541 62.300 0.018 0.000 1.291 125 V CB 1.196 33.033 31.823 0.024 0.000 0.933 125 V HN 0.523 nan 8.190 nan 0.000 0.504 126 P HA 0.110 nan 4.420 nan 0.000 0.234 126 P C 0.331 177.638 177.300 0.011 0.000 1.167 126 P CA 1.053 64.159 63.100 0.010 0.000 0.763 126 P CB 1.079 32.785 31.700 0.010 0.000 0.835 127 E N -2.100 118.107 120.200 0.012 0.000 2.435 127 E HA 0.202 4.552 4.350 -0.000 0.000 0.277 127 E C -2.404 174.206 176.600 0.017 0.000 1.106 127 E CA -1.417 54.991 56.400 0.013 0.000 0.868 127 E CB 1.037 30.745 29.700 0.013 0.000 1.454 127 E HN -0.282 nan 8.360 nan 0.000 0.452 128 P HA -0.067 nan 4.420 nan 0.000 0.212 128 P C 0.641 177.960 177.300 0.031 0.000 1.180 128 P CA 1.887 65.001 63.100 0.024 0.000 0.906 128 P CB -0.009 31.706 31.700 0.024 0.000 0.782 129 T N -1.929 112.645 114.554 0.034 0.000 3.285 129 T HA 0.389 4.739 4.350 -0.000 0.000 0.232 129 T C 0.102 174.824 174.700 0.036 0.000 0.973 129 T CA -0.511 61.617 62.100 0.046 0.000 1.023 129 T CB -0.841 68.058 68.868 0.052 0.000 1.158 129 T HN -0.021 nan 8.240 nan 0.000 0.590 130 R N 0.547 121.062 120.500 0.026 0.000 2.542 130 R HA 0.521 4.861 4.340 -0.000 0.000 0.284 130 R C -1.909 174.393 176.300 0.003 0.000 1.167 130 R CA -0.696 55.414 56.100 0.016 0.000 1.000 130 R CB 2.369 32.677 30.300 0.014 0.000 1.229 130 R HN 0.207 nan 8.270 nan 0.000 0.416 131 V N 3.484 123.390 119.914 -0.014 0.000 2.577 131 V HA 0.499 4.619 4.120 -0.000 0.000 0.303 131 V C -0.360 175.695 176.094 -0.066 0.000 1.042 131 V CA -0.905 61.371 62.300 -0.040 0.000 0.872 131 V CB 1.966 33.751 31.823 -0.062 0.000 0.998 131 V HN 0.739 nan 8.190 nan 0.000 0.423 132 R N 3.723 124.188 120.500 -0.059 0.000 2.415 132 R HA 0.665 5.005 4.340 -0.000 0.000 0.292 132 R C -1.333 174.921 176.300 -0.077 0.000 1.295 132 R CA -0.558 55.506 56.100 -0.059 0.000 1.137 132 R CB 1.260 31.553 30.300 -0.010 0.000 1.135 132 R HN 0.355 nan 8.270 nan 0.000 0.560 133 V N 2.646 122.476 119.914 -0.141 0.000 2.673 133 V HA 0.037 4.157 4.120 -0.000 0.000 0.303 133 V C 0.325 176.373 176.094 -0.076 0.000 1.046 133 V CA 0.394 62.600 62.300 -0.157 0.000 1.126 133 V CB 1.407 33.054 31.823 -0.294 0.000 0.934 133 V HN 0.819 nan 8.190 nan 0.000 0.487 134 S N 3.136 118.785 115.700 -0.084 0.000 2.508 134 S HA 0.704 5.174 4.470 -0.000 0.000 0.284 134 S C 0.301 174.883 174.600 -0.030 0.000 1.192 134 S CA -0.342 57.775 58.200 -0.139 0.000 1.070 134 S CB 1.604 64.567 63.200 -0.394 0.000 1.004 134 S HN 1.094 nan 8.310 nan 0.000 0.493 135 G N 1.369 110.230 108.800 0.101 0.000 2.666 135 G HA2 0.544 4.504 3.960 -0.000 0.000 0.303 135 G HA3 0.544 4.504 3.960 -0.000 0.000 0.303 135 G C 0.231 175.235 174.900 0.174 0.000 1.412 135 G CA -0.666 44.504 45.100 0.116 0.000 0.979 135 G HN 0.530 nan 8.290 nan 0.000 0.507 136 I N 1.201 121.842 120.570 0.117 0.000 2.163 136 I HA -0.061 4.109 4.170 -0.000 0.000 0.240 136 I C 2.020 178.192 176.117 0.091 0.000 1.081 136 I CA 0.966 62.336 61.300 0.115 0.000 1.353 136 I CB -0.153 37.891 38.000 0.074 0.000 1.054 136 I HN 0.516 nan 8.210 nan 0.000 0.407 137 D N 0.042 120.483 120.400 0.069 0.000 1.889 137 D HA -0.055 4.585 4.640 -0.000 0.000 0.278 137 D C 1.555 177.888 176.300 0.055 0.000 1.077 137 D CA 0.934 54.965 54.000 0.052 0.000 0.968 137 D CB 0.475 41.301 40.800 0.043 0.000 1.201 137 D HN 0.069 nan 8.370 nan 0.000 0.448 138 K N -2.190 118.238 120.400 0.046 0.000 2.325 138 K HA -0.059 4.261 4.320 -0.000 0.000 0.139 138 K C 1.474 178.097 176.600 0.039 0.000 2.050 138 K CA 0.360 56.673 56.287 0.043 0.000 1.231 138 K CB -0.351 32.168 32.500 0.031 0.000 2.204 138 K HN 0.159 nan 8.250 nan 0.000 0.512 139 Q N 1.130 120.950 119.800 0.033 0.000 2.432 139 Q HA 0.097 4.437 4.340 -0.000 0.000 0.205 139 Q C 1.006 177.026 176.000 0.033 0.000 0.945 139 Q CA 1.175 56.996 55.803 0.030 0.000 0.924 139 Q CB 0.282 29.034 28.738 0.023 0.000 1.016 139 Q HN 0.166 nan 8.270 nan 0.000 0.503 140 K N 0.211 120.632 120.400 0.037 0.000 2.017 140 K HA 0.011 4.331 4.320 -0.000 0.000 0.207 140 K C 2.010 178.631 176.600 0.035 0.000 1.035 140 K CA 1.231 57.540 56.287 0.037 0.000 0.947 140 K CB -0.328 32.197 32.500 0.041 0.000 0.749 140 K HN 0.047 nan 8.250 nan 0.000 0.443 141 V N 1.743 121.679 119.914 0.038 0.000 2.277 141 V HA -0.295 3.825 4.120 -0.000 0.000 0.253 141 V C 2.417 178.529 176.094 0.030 0.000 1.067 141 V CA 2.276 64.591 62.300 0.026 0.000 1.047 141 V CB -1.537 30.311 31.823 0.042 0.000 0.649 141 V HN 0.596 nan 8.190 nan 0.000 0.447 142 G N -1.383 107.450 108.800 0.055 0.000 2.491 142 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 142 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 142 G C 1.530 176.479 174.900 0.082 0.000 1.180 142 G CA 0.998 46.149 45.100 0.086 0.000 0.774 142 G HN 0.477 nan 8.290 nan 0.000 0.562 143 Q N -0.130 119.702 119.800 0.053 0.000 1.993 143 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 143 Q C 2.989 179.007 176.000 0.030 0.000 0.984 143 Q CA 1.537 57.367 55.803 0.045 0.000 0.837 143 Q CB -0.676 28.083 28.738 0.035 0.000 0.902 143 Q HN 0.363 nan 8.270 nan 0.000 0.423 144 V N 1.189 121.109 119.914 0.009 0.000 2.867 144 V HA -0.227 3.893 4.120 -0.000 0.000 0.260 144 V C 2.227 178.271 176.094 -0.082 0.000 1.099 144 V CA 1.329 63.613 62.300 -0.026 0.000 1.122 144 V CB -0.983 30.821 31.823 -0.031 0.000 0.708 144 V HN 0.313 nan 8.190 nan 0.000 0.490 145 A N 0.320 123.098 122.820 -0.069 0.000 1.873 145 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 145 A C 2.393 179.855 177.584 -0.204 0.000 1.186 145 A CA 1.809 53.734 52.037 -0.186 0.000 0.616 145 A CB -0.623 18.313 19.000 -0.106 0.000 0.823 145 A HN 0.552 nan 8.150 nan 0.000 0.442 146 A N -0.203 122.647 122.820 0.050 0.000 2.016 146 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 146 A C 1.747 179.359 177.584 0.045 0.000 1.162 146 A CA 1.123 53.247 52.037 0.146 0.000 0.662 146 A CB -0.795 18.329 19.000 0.207 0.000 0.812 146 A HN 0.689 nan 8.150 nan 0.000 0.450 147 N N -0.113 118.593 118.700 0.009 0.000 2.334 147 N HA -0.124 4.616 4.740 -0.000 0.000 0.187 147 N C 0.780 176.281 175.510 -0.014 0.000 1.016 147 N CA 1.057 54.109 53.050 0.003 0.000 0.879 147 N CB -0.074 38.412 38.487 -0.002 0.000 0.965 147 N HN 0.387 nan 8.380 nan 0.000 0.438 148 I N -0.472 120.064 120.570 -0.057 0.000 4.057 148 I HA 0.031 4.201 4.170 -0.000 0.000 0.334 148 I C 1.721 177.813 176.117 -0.040 0.000 1.308 148 I CA 0.392 61.652 61.300 -0.066 0.000 1.125 148 I CB -0.290 37.626 38.000 -0.140 0.000 1.034 148 I HN 0.031 nan 8.210 nan 0.000 0.401 149 R N 1.197 121.688 120.500 -0.014 0.000 2.334 149 R HA 0.261 4.601 4.340 -0.000 0.000 0.216 149 R C 1.716 178.045 176.300 0.049 0.000 0.905 149 R CA 0.675 56.799 56.100 0.039 0.000 1.064 149 R CB 0.402 30.806 30.300 0.173 0.000 1.046 149 R HN 0.220 nan 8.270 nan 0.000 0.508 150 A N 0.571 123.419 122.820 0.047 0.000 1.993 150 A HA 0.102 4.422 4.320 -0.000 0.000 0.207 150 A C 1.724 179.359 177.584 0.085 0.000 1.224 150 A CA -0.061 52.010 52.037 0.057 0.000 0.749 150 A CB 0.066 19.095 19.000 0.049 0.000 0.884 150 A HN 0.173 nan 8.150 nan 0.000 0.467 151 I N -0.592 120.030 120.570 0.085 0.000 2.181 151 I HA -0.187 3.983 4.170 -0.000 0.000 0.247 151 I C 1.295 177.560 176.117 0.246 0.000 1.081 151 I CA 1.595 62.986 61.300 0.151 0.000 1.340 151 I CB -0.761 37.306 38.000 0.112 0.000 1.036 151 I HN 0.236 nan 8.210 nan 0.000 0.417 152 R N 1.095 121.673 120.500 0.130 0.000 2.754 152 R HA 0.129 4.469 4.340 -0.000 0.000 0.255 152 R C -0.041 176.288 176.300 0.048 0.000 1.723 152 R CA -0.411 55.742 56.100 0.089 0.000 1.596 152 R CB 0.413 30.752 30.300 0.065 0.000 1.424 152 R HN 0.100 nan 8.270 nan 0.000 0.662 153 K N 1.012 121.428 120.400 0.027 0.000 2.339 153 K HA 0.131 4.451 4.320 -0.000 0.000 0.260 153 K C -2.201 174.338 176.600 -0.101 0.000 0.989 153 K CA -0.615 55.653 56.287 -0.032 0.000 0.888 153 K CB 0.004 32.497 32.500 -0.012 0.000 0.983 153 K HN 0.181 nan 8.250 nan 0.000 0.515 154 P HA 0.092 nan 4.420 nan 0.000 0.349 154 P C -0.494 176.725 177.300 -0.135 0.000 1.263 154 P CA -0.339 62.577 63.100 -0.308 0.000 0.783 154 P CB 0.637 31.844 31.700 -0.822 0.000 1.657 155 S N -3.038 112.621 115.700 -0.069 0.000 3.482 155 S HA -0.176 4.294 4.470 -0.000 0.000 0.294 155 S C 0.497 175.018 174.600 -0.131 0.000 1.244 155 S CA 0.324 58.478 58.200 -0.077 0.000 0.911 155 S CB -2.288 60.870 63.200 -0.070 0.000 1.070 155 S HN 0.807 nan 8.310 nan 0.000 0.614 156 A N 1.477 124.264 122.820 -0.055 0.000 3.052 156 A HA 0.411 4.731 4.320 -0.000 0.000 0.266 156 A C 0.746 178.338 177.584 0.012 0.000 1.855 156 A CA 0.771 52.794 52.037 -0.024 0.000 1.473 156 A CB -1.007 17.987 19.000 -0.009 0.000 1.038 156 A HN 1.653 nan 8.150 nan 0.000 0.619 157 Y N 1.134 121.258 120.300 -0.293 0.000 3.875 157 Y HA -0.310 4.240 4.550 -0.000 0.000 0.216 157 Y C 0.296 175.967 175.900 -0.381 0.000 1.148 157 Y CA 1.434 59.304 58.100 -0.382 0.000 1.629 157 Y CB -2.529 35.856 38.460 -0.125 0.000 1.506 157 Y HN 0.975 nan 8.280 nan 0.000 0.629 158 H N -2.314 116.882 119.070 0.210 0.000 4.121 158 H HA 0.037 4.593 4.556 -0.000 0.000 0.298 158 H C 0.740 176.133 175.328 0.108 0.000 0.902 158 H CA 1.079 57.224 56.048 0.163 0.000 1.486 158 H CB -0.989 28.849 29.762 0.126 0.000 1.596 158 H HN 0.248 nan 8.280 nan 0.000 0.373 159 E N 0.171 120.551 120.200 0.299 0.000 3.435 159 E HA -0.147 4.203 4.350 -0.000 0.000 0.225 159 E C -0.721 175.979 176.600 0.167 0.000 1.097 159 E CA 1.547 58.037 56.400 0.151 0.000 2.075 159 E CB -1.073 28.645 29.700 0.030 0.000 1.728 159 E HN 0.585 nan 8.360 nan 0.000 0.480 160 K N 2.005 122.392 120.400 -0.023 0.000 2.569 160 K HA 0.402 4.722 4.320 -0.000 0.000 0.280 160 K C 0.621 177.200 176.600 -0.036 0.000 0.984 160 K CA 1.486 57.639 56.287 -0.223 0.000 1.064 160 K CB -0.167 32.131 32.500 -0.336 0.000 0.866 160 K HN 0.788 nan 8.250 nan 0.000 0.492 161 G N 1.752 110.559 108.800 0.012 0.000 2.362 161 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.656 161 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.656 161 G C -1.379 173.624 174.900 0.171 0.000 1.376 161 G CA -0.994 44.165 45.100 0.098 0.000 0.971 161 G HN 0.575 nan 8.290 nan 0.000 0.636 162 I N 1.544 122.140 120.570 0.043 0.000 2.291 162 I HA 0.615 4.785 4.170 -0.000 0.000 0.290 162 I C -0.673 175.464 176.117 0.033 0.000 1.050 162 I CA -1.046 60.324 61.300 0.117 0.000 1.245 162 I CB -0.034 38.013 38.000 0.079 0.000 1.405 162 I HN 0.426 nan 8.210 nan 0.000 0.478 163 Y N 6.519 126.882 120.300 0.106 0.000 2.361 163 Y HA 0.356 4.906 4.550 -0.000 0.000 0.332 163 Y C 0.227 176.229 175.900 0.170 0.000 1.101 163 Y CA -0.475 57.714 58.100 0.149 0.000 1.137 163 Y CB 0.387 38.914 38.460 0.112 0.000 1.207 163 Y HN 0.438 nan 8.280 nan 0.000 0.463 164 Y N 1.060 121.457 120.300 0.161 0.000 3.025 164 Y HA 0.096 4.646 4.550 -0.000 0.000 0.522 164 Y C 1.947 177.906 175.900 0.099 0.000 1.476 164 Y CA 1.252 59.409 58.100 0.095 0.000 2.213 164 Y CB -0.478 38.021 38.460 0.064 0.000 1.780 164 Y HN 0.652 nan 8.280 nan 0.000 0.671 165 A N -0.309 122.692 122.820 0.301 0.000 2.178 165 A HA 0.263 4.582 4.320 -0.000 0.000 0.211 165 A C 1.224 178.887 177.584 0.131 0.000 1.157 165 A CA 0.731 52.864 52.037 0.160 0.000 0.780 165 A CB -1.235 17.841 19.000 0.126 0.000 0.828 165 A HN 0.553 nan 8.150 nan 0.000 0.476 166 G N -0.491 108.408 108.800 0.165 0.000 2.476 166 G HA2 0.467 4.427 3.960 -0.000 0.000 0.269 166 G HA3 0.467 4.427 3.960 -0.000 0.000 0.269 166 G C -0.309 174.684 174.900 0.155 0.000 1.195 166 G CA -0.326 44.844 45.100 0.116 0.000 0.843 166 G HN 0.400 nan 8.290 nan 0.000 0.545 167 E N 0.105 120.362 120.200 0.094 0.000 2.239 167 E HA 0.406 4.756 4.350 -0.000 0.000 0.261 167 E C -1.615 175.069 176.600 0.141 0.000 1.016 167 E CA -1.350 55.089 56.400 0.066 0.000 0.882 167 E CB 1.494 31.178 29.700 -0.027 0.000 1.190 167 E HN 0.426 nan 8.360 nan 0.000 0.415 168 P HA 0.227 nan 4.420 nan 0.000 0.282 168 P C -1.264 176.025 177.300 -0.018 0.000 1.287 168 P CA -0.429 62.782 63.100 0.185 0.000 0.792 168 P CB 0.877 32.772 31.700 0.325 0.000 1.163 169 V N 1.806 121.684 119.914 -0.061 0.000 2.532 169 V HA 0.209 4.329 4.120 -0.000 0.000 0.294 169 V C 1.536 177.547 176.094 -0.137 0.000 1.036 169 V CA -0.446 61.796 62.300 -0.096 0.000 0.876 169 V CB 1.053 32.886 31.823 0.018 0.000 1.012 169 V HN 0.828 nan 8.190 nan 0.000 0.432 170 R N 3.813 124.180 120.500 -0.222 0.000 2.705 170 R HA -0.288 4.052 4.340 -0.000 0.000 0.113 170 R C 0.185 176.744 176.300 0.430 0.000 0.506 170 R CA 3.123 59.209 56.100 -0.024 0.000 0.221 170 R CB -1.770 28.558 30.300 0.047 0.000 0.586 170 R HN 1.967 nan 8.270 nan 0.000 0.236 171 L N 0.000 121.503 121.223 0.466 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