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 3pyr_1_G 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 IYYAGEPVR 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 0.000 177.298 177.300 -0.003 0.000 1.155 12 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 12 P CB 0.000 31.701 31.700 0.002 0.000 0.726 13 K N 0.459 120.857 120.400 -0.005 0.000 2.237 13 K HA 0.432 4.752 4.320 0.000 0.000 0.270 13 K C 1.313 177.908 176.600 -0.008 0.000 1.015 13 K CA 0.933 57.217 56.287 -0.006 0.000 0.949 13 K CB 0.746 33.242 32.500 -0.006 0.000 0.976 13 K HN 0.344 nan 8.250 nan 0.000 0.472 14 G N 0.561 109.356 108.800 -0.007 0.000 2.205 14 G HA2 -0.310 3.650 3.960 0.000 0.000 0.269 14 G HA3 -0.310 3.650 3.960 0.000 0.000 0.269 14 G C 0.504 175.399 174.900 -0.009 0.000 0.977 14 G CA 0.925 46.020 45.100 -0.009 0.000 0.652 14 G HN 0.545 nan 8.290 nan 0.000 0.539 15 V N -2.869 117.040 119.914 -0.008 0.000 3.751 15 V HA 0.804 4.924 4.120 0.000 0.000 0.279 15 V C 0.819 176.909 176.094 -0.005 0.000 1.010 15 V CA 0.707 63.002 62.300 -0.008 0.000 1.015 15 V CB 1.527 33.347 31.823 -0.006 0.000 1.240 15 V HN 0.674 nan 8.190 nan 0.000 0.438 16 S N -0.435 115.263 115.700 -0.004 0.000 2.612 16 S HA 0.304 4.774 4.470 0.000 0.000 0.203 16 S C -0.615 173.985 174.600 -0.002 0.000 0.965 16 S CA -0.355 57.843 58.200 -0.003 0.000 1.157 16 S CB 0.491 63.689 63.200 -0.004 0.000 1.526 16 S HN 0.701 nan 8.310 nan 0.000 0.423 17 V N 2.872 122.786 119.914 -0.001 0.000 2.479 17 V HA 0.160 4.280 4.120 0.000 0.000 0.281 17 V C 0.319 176.413 176.094 0.000 0.000 1.031 17 V CA 0.403 62.703 62.300 0.000 0.000 1.038 17 V CB 0.394 32.217 31.823 0.000 0.000 0.981 17 V HN 0.534 nan 8.190 nan 0.000 0.478 18 E N 4.114 124.314 120.200 0.000 0.000 2.182 18 E HA 0.416 4.766 4.350 0.000 0.000 0.258 18 E C -0.851 175.749 176.600 0.000 0.000 0.879 18 E CA -0.656 55.744 56.400 0.000 0.000 0.754 18 E CB 2.179 31.879 29.700 0.000 0.000 1.162 18 E HN 0.447 nan 8.360 nan 0.000 0.419 19 V N 2.196 122.110 119.914 0.001 0.000 2.924 19 V HA 0.440 4.561 4.120 0.000 0.000 0.305 19 V C 0.406 176.501 176.094 0.001 0.000 1.073 19 V CA 0.171 62.472 62.300 0.001 0.000 1.098 19 V CB 1.188 33.012 31.823 0.002 0.000 1.000 19 V HN 0.837 nan 8.190 nan 0.000 0.484 20 A N 4.770 127.590 122.820 0.001 0.000 2.524 20 A HA 0.846 5.166 4.320 0.000 0.000 0.286 20 A C -2.180 175.405 177.584 0.001 0.000 1.203 20 A CA -1.187 50.850 52.037 0.001 0.000 0.736 20 A CB 0.767 19.767 19.000 0.000 0.000 1.322 20 A HN 0.586 nan 8.150 nan 0.000 0.424 21 P HA -0.038 nan 4.420 nan 0.000 0.205 21 P C 1.198 178.498 177.300 0.001 0.000 1.181 21 P CA 2.136 65.237 63.100 0.002 0.000 0.933 21 P CB 0.032 31.733 31.700 0.002 0.000 0.775 22 G N -1.343 107.457 108.800 -0.000 0.000 3.434 22 G HA2 0.150 4.110 3.960 0.000 0.000 0.258 22 G HA3 0.150 4.110 3.960 0.000 0.000 0.258 22 G C 0.294 175.192 174.900 -0.003 0.000 1.128 22 G CA -0.201 44.898 45.100 -0.002 0.000 0.792 22 G HN 0.233 nan 8.290 nan 0.000 0.539 23 R N -1.684 118.814 120.500 -0.003 0.000 2.747 23 R HA 0.633 4.973 4.340 0.000 0.000 0.272 23 R C -2.294 174.004 176.300 -0.003 0.000 1.032 23 R CA -0.723 55.375 56.100 -0.003 0.000 0.896 23 R CB 0.910 31.208 30.300 -0.003 0.000 1.253 23 R HN -0.055 nan 8.270 nan 0.000 0.461 24 V N 1.274 121.186 119.914 -0.003 0.000 2.569 24 V HA 0.387 4.507 4.120 0.000 0.000 0.301 24 V C -0.685 175.409 176.094 0.000 0.000 1.044 24 V CA -0.903 61.396 62.300 -0.002 0.000 0.874 24 V CB 2.140 33.961 31.823 -0.003 0.000 1.002 24 V HN 0.595 nan 8.190 nan 0.000 0.424 25 K N 4.302 124.703 120.400 0.001 0.000 2.266 25 K HA 0.583 4.903 4.320 0.000 0.000 0.274 25 K C -0.836 175.766 176.600 0.002 0.000 1.090 25 K CA -0.437 55.851 56.287 0.002 0.000 0.925 25 K CB 1.703 34.203 32.500 0.001 0.000 1.225 25 K HN 0.419 nan 8.250 nan 0.000 0.458 26 V N 3.881 123.798 119.914 0.004 0.000 2.439 26 V HA 0.244 4.364 4.120 0.000 0.000 0.282 26 V C 0.019 176.114 176.094 0.002 0.000 1.039 26 V CA -0.639 61.664 62.300 0.004 0.000 0.913 26 V CB 1.006 32.834 31.823 0.008 0.000 0.983 26 V HN 0.649 nan 8.190 nan 0.000 0.460 27 K N 2.638 123.037 120.400 -0.001 0.000 2.281 27 K HA 0.901 5.221 4.320 0.000 0.000 0.242 27 K C 0.065 176.661 176.600 -0.007 0.000 0.971 27 K CA -0.598 55.687 56.287 -0.003 0.000 0.834 27 K CB 2.483 34.981 32.500 -0.004 0.000 1.181 27 K HN 0.906 nan 8.250 nan 0.000 0.435 28 G N 0.313 109.107 108.800 -0.010 0.000 2.489 28 G HA2 0.227 4.187 3.960 0.000 0.000 0.305 28 G HA3 0.227 4.187 3.960 0.000 0.000 0.305 28 G C -2.558 172.332 174.900 -0.018 0.000 1.311 28 G CA -0.824 44.267 45.100 -0.015 0.000 0.813 28 G HN 0.264 nan 8.290 nan 0.000 0.480 29 P HA -0.078 nan 4.420 nan 0.000 0.216 29 P C 1.719 179.005 177.300 -0.023 0.000 1.153 29 P CA 1.277 64.364 63.100 -0.022 0.000 0.858 29 P CB 0.246 31.930 31.700 -0.027 0.000 0.789 30 K N -1.117 119.265 120.400 -0.029 0.000 2.155 30 K HA 0.161 4.481 4.320 0.000 0.000 0.203 30 K C 1.451 178.040 176.600 -0.019 0.000 1.052 30 K CA 1.280 57.550 56.287 -0.029 0.000 0.948 30 K CB -0.606 31.871 32.500 -0.039 0.000 0.728 30 K HN 0.322 nan 8.250 nan 0.000 0.448 31 G N 0.438 109.229 108.800 -0.016 0.000 2.350 31 G HA2 -0.053 3.907 3.960 0.000 0.000 0.282 31 G HA3 -0.053 3.907 3.960 0.000 0.000 0.282 31 G C -1.785 173.112 174.900 -0.006 0.000 1.314 31 G CA -0.749 44.345 45.100 -0.010 0.000 0.915 31 G HN 0.041 nan 8.290 nan 0.000 0.499 32 E N -0.699 119.499 120.200 -0.003 0.000 2.214 32 E HA 0.748 5.098 4.350 0.000 0.000 0.274 32 E C -0.930 175.673 176.600 0.004 0.000 0.977 32 E CA -0.779 55.621 56.400 0.000 0.000 0.827 32 E CB 1.274 30.974 29.700 -0.001 0.000 1.130 32 E HN 0.480 nan 8.360 nan 0.000 0.394 33 L N 2.909 124.137 121.223 0.008 0.000 2.493 33 L HA 0.325 4.665 4.340 0.000 0.000 0.265 33 L C -0.525 176.351 176.870 0.010 0.000 0.954 33 L CA -0.938 53.909 54.840 0.012 0.000 0.844 33 L CB 2.128 44.200 42.059 0.023 0.000 1.302 33 L HN 0.548 nan 8.230 nan 0.000 0.405 34 E N 1.983 122.188 120.200 0.007 0.000 2.366 34 E HA 0.400 4.750 4.350 0.000 0.000 0.266 34 E C -1.021 175.582 176.600 0.006 0.000 1.051 34 E CA -0.201 56.202 56.400 0.005 0.000 0.884 34 E CB 2.397 32.099 29.700 0.002 0.000 1.006 34 E HN 0.196 nan 8.360 nan 0.000 0.417 35 V N 5.116 125.032 119.914 0.003 0.000 2.445 35 V HA 0.173 4.293 4.120 0.000 0.000 0.283 35 V C -2.385 173.707 176.094 -0.004 0.000 1.014 35 V CA -1.804 60.497 62.300 0.001 0.000 0.852 35 V CB 1.753 33.577 31.823 0.003 0.000 1.021 35 V HN 0.484 nan 8.190 nan 0.000 0.435 36 P HA 0.049 nan 4.420 nan 0.000 0.257 36 P C -0.311 176.983 177.300 -0.011 0.000 1.189 36 P CA 0.562 63.658 63.100 -0.008 0.000 0.780 36 P CB 0.346 32.041 31.700 -0.008 0.000 0.772 37 V N 3.780 123.688 119.914 -0.011 0.000 2.617 37 V HA 0.188 4.308 4.120 0.000 0.000 0.298 37 V C 0.773 176.859 176.094 -0.014 0.000 1.048 37 V CA -0.421 61.870 62.300 -0.014 0.000 0.964 37 V CB 1.592 33.407 31.823 -0.013 0.000 1.004 37 V HN 0.450 nan 8.190 nan 0.000 0.466 38 S N 5.107 120.796 115.700 -0.017 0.000 2.569 38 S HA 0.086 4.556 4.470 0.000 0.000 0.274 38 S C -1.483 173.111 174.600 -0.010 0.000 1.353 38 S CA -0.402 57.787 58.200 -0.017 0.000 1.023 38 S CB 0.570 63.757 63.200 -0.022 0.000 0.876 38 S HN 0.724 nan 8.310 nan 0.000 0.540 39 P HA -0.041 nan 4.420 nan 0.000 0.213 39 P C 0.473 177.777 177.300 0.007 0.000 1.169 39 P CA 0.752 63.850 63.100 -0.002 0.000 0.885 39 P CB -0.096 31.601 31.700 -0.005 0.000 0.779 40 E N -0.092 120.113 120.200 0.009 0.000 2.330 40 E HA 0.133 4.483 4.350 0.000 0.000 0.210 40 E C -0.099 176.531 176.600 0.050 0.000 1.256 40 E CA 0.075 56.495 56.400 0.033 0.000 1.346 40 E CB -0.692 29.035 29.700 0.045 0.000 1.308 40 E HN 0.122 nan 8.360 nan 0.000 0.441 41 M N 1.306 120.927 119.600 0.035 0.000 2.464 41 M HA 0.402 4.882 4.480 0.000 0.000 0.308 41 M C -0.352 175.968 176.300 0.033 0.000 1.127 41 M CA -0.839 54.486 55.300 0.043 0.000 0.913 41 M CB 1.971 34.584 32.600 0.022 0.000 1.689 41 M HN -0.001 nan 8.290 nan 0.000 0.445 42 R N 2.261 122.787 120.500 0.043 0.000 2.230 42 R HA 0.376 4.716 4.340 0.000 0.000 0.337 42 R C -0.487 175.826 176.300 0.023 0.000 1.063 42 R CA -0.401 55.718 56.100 0.033 0.000 0.935 42 R CB -0.030 30.294 30.300 0.040 0.000 1.121 42 R HN 0.599 nan 8.270 nan 0.000 0.486 43 V N 1.946 121.866 119.914 0.011 0.000 2.229 43 V HA 0.177 4.297 4.120 0.000 0.000 0.245 43 V C 0.814 176.913 176.094 0.007 0.000 1.243 43 V CA -0.854 61.447 62.300 0.002 0.000 1.176 43 V CB -0.052 31.769 31.823 -0.004 0.000 1.323 43 V HN 0.182 nan 8.190 nan 0.000 0.499 44 V N 3.732 123.653 119.914 0.012 0.000 2.924 44 V HA 0.214 4.334 4.120 0.000 0.000 0.305 44 V C 0.815 176.914 176.094 0.009 0.000 1.073 44 V CA -0.316 61.992 62.300 0.013 0.000 1.098 44 V CB 1.471 33.305 31.823 0.019 0.000 1.000 44 V HN 0.598 nan 8.190 nan 0.000 0.484 45 V N 2.244 122.163 119.914 0.008 0.000 2.759 45 V HA 0.218 4.338 4.120 0.000 0.000 0.342 45 V C 0.265 176.363 176.094 0.007 0.000 1.228 45 V CA -0.488 61.816 62.300 0.006 0.000 1.302 45 V CB -0.276 31.549 31.823 0.004 0.000 1.496 45 V HN 0.863 nan 8.190 nan 0.000 0.628 46 E N 2.174 122.379 120.200 0.009 0.000 2.585 46 E HA 0.086 4.436 4.350 0.000 0.000 0.252 46 E C 0.697 177.301 176.600 0.007 0.000 0.981 46 E CA 0.440 56.846 56.400 0.009 0.000 0.943 46 E CB 0.457 30.164 29.700 0.012 0.000 0.923 46 E HN 0.723 nan 8.360 nan 0.000 0.486 47 E N 0.896 121.099 120.200 0.006 0.000 3.509 47 E HA -0.276 4.074 4.350 0.000 0.000 0.270 47 E C 1.074 177.676 176.600 0.004 0.000 1.485 47 E CA 0.893 57.296 56.400 0.005 0.000 2.150 47 E CB -1.172 28.531 29.700 0.005 0.000 2.030 47 E HN 0.676 nan 8.360 nan 0.000 0.478 48 G N 0.358 109.160 108.800 0.003 0.000 2.744 48 G HA2 0.213 4.173 3.960 0.000 0.000 0.211 48 G HA3 0.213 4.173 3.960 0.000 0.000 0.211 48 G C 0.644 175.545 174.900 0.003 0.000 1.143 48 G CA 0.896 45.997 45.100 0.002 0.000 0.788 48 G HN 0.406 nan 8.290 nan 0.000 0.534 49 V N -2.820 117.096 119.914 0.004 0.000 3.345 49 V HA 0.843 4.963 4.120 0.000 0.000 0.308 49 V C -0.386 175.711 176.094 0.005 0.000 1.168 49 V CA -1.141 61.162 62.300 0.005 0.000 1.024 49 V CB 1.810 33.637 31.823 0.007 0.000 1.211 49 V HN -0.127 nan 8.190 nan 0.000 0.461 50 V N 0.975 120.892 119.914 0.005 0.000 2.760 50 V HA 0.672 4.792 4.120 0.000 0.000 0.309 50 V C -0.159 175.939 176.094 0.006 0.000 1.077 50 V CA -0.626 61.677 62.300 0.004 0.000 0.910 50 V CB 1.940 33.763 31.823 -0.000 0.000 1.008 50 V HN 1.034 nan 8.190 nan 0.000 0.424 51 R N 2.165 122.671 120.500 0.010 0.000 2.960 51 R HA 0.968 5.308 4.340 0.000 0.000 0.249 51 R C -1.698 174.609 176.300 0.012 0.000 1.192 51 R CA -0.941 55.170 56.100 0.018 0.000 1.035 51 R CB 2.404 32.724 30.300 0.033 0.000 1.234 51 R HN 0.425 nan 8.270 nan 0.000 0.493 52 V N 0.688 120.619 119.914 0.029 0.000 3.000 52 V HA 0.272 4.392 4.120 0.000 0.000 0.300 52 V C -1.332 174.856 176.094 0.157 0.000 1.251 52 V CA -0.819 61.496 62.300 0.024 0.000 0.972 52 V CB 2.511 34.281 31.823 -0.089 0.000 1.065 52 V HN 0.764 nan 8.190 nan 0.000 0.431 53 E N 2.558 122.857 120.200 0.165 0.000 2.343 53 E HA 0.642 4.992 4.350 0.000 0.000 0.270 53 E C -1.151 175.578 176.600 0.215 0.000 0.895 53 E CA -1.118 55.414 56.400 0.219 0.000 0.767 53 E CB 2.901 32.664 29.700 0.105 0.000 1.248 53 E HN 0.730 nan 8.360 nan 0.000 0.440 54 R N 1.110 121.723 120.500 0.188 0.000 2.540 54 R HA 0.416 4.756 4.340 0.000 0.000 0.287 54 R C -1.928 174.424 176.300 0.086 0.000 0.980 54 R CA -1.585 54.612 56.100 0.163 0.000 0.966 54 R CB 0.650 31.052 30.300 0.170 0.000 1.106 54 R HN 0.257 nan 8.270 nan 0.000 0.480 55 P HA -0.148 nan 4.420 nan 0.000 0.222 55 P C -0.019 177.251 177.300 -0.050 0.000 1.147 55 P CA 1.043 64.172 63.100 0.049 0.000 0.790 55 P CB 0.284 32.050 31.700 0.110 0.000 0.780 56 S N -1.948 113.678 115.700 -0.124 0.000 3.497 56 S HA 0.375 4.845 4.470 0.000 0.000 0.319 56 S C -0.986 173.511 174.600 -0.172 0.000 1.195 56 S CA -0.482 57.588 58.200 -0.216 0.000 1.118 56 S CB 0.731 63.678 63.200 -0.422 0.000 1.495 56 S HN -0.139 nan 8.310 nan 0.000 0.655 57 D N 0.855 121.139 120.400 -0.193 0.000 3.007 57 D HA 0.359 4.999 4.640 0.000 0.000 0.363 57 D C -0.743 175.511 176.300 -0.078 0.000 1.474 57 D CA -0.119 53.819 54.000 -0.102 0.000 0.767 57 D CB 0.215 40.970 40.800 -0.076 0.000 1.227 57 D HN 0.517 nan 8.370 nan 0.000 0.471 58 E N -0.289 119.854 120.200 -0.096 0.000 2.292 58 E HA 0.332 4.682 4.350 0.000 0.000 0.258 58 E C 0.928 177.596 176.600 0.114 0.000 1.115 58 E CA -0.763 55.650 56.400 0.022 0.000 0.929 58 E CB 1.522 31.263 29.700 0.069 0.000 1.161 58 E HN -0.178 nan 8.360 nan 0.000 0.453 59 R N 0.880 121.439 120.500 0.097 0.000 2.073 59 R HA -0.108 4.232 4.340 0.000 0.000 0.234 59 R C 1.998 178.349 176.300 0.085 0.000 1.134 59 R CA 1.797 57.940 56.100 0.072 0.000 0.952 59 R CB -0.082 30.246 30.300 0.047 0.000 0.850 59 R HN 0.417 nan 8.270 nan 0.000 0.433 60 R N -1.516 119.045 120.500 0.101 0.000 2.115 60 R HA -0.060 4.280 4.340 0.000 0.000 0.226 60 R C 2.077 178.370 176.300 -0.011 0.000 1.100 60 R CA 1.421 57.533 56.100 0.020 0.000 0.980 60 R CB -0.290 29.985 30.300 -0.042 0.000 0.875 60 R HN 0.419 nan 8.270 nan 0.000 0.445 61 H N 0.563 119.645 119.070 0.020 0.000 2.357 61 H HA -0.026 4.530 4.556 0.000 0.000 0.301 61 H C 1.871 177.229 175.328 0.050 0.000 1.082 61 H CA 1.351 57.419 56.048 0.032 0.000 1.342 61 H CB 0.055 29.830 29.762 0.022 0.000 1.389 61 H HN 0.049 nan 8.280 nan 0.000 0.511 62 K N 0.210 120.706 120.400 0.160 0.000 2.044 62 K HA -0.150 4.170 4.320 0.000 0.000 0.210 62 K C 2.378 179.040 176.600 0.103 0.000 1.049 62 K CA 1.716 58.063 56.287 0.101 0.000 0.927 62 K CB -0.132 32.402 32.500 0.057 0.000 0.713 62 K HN 0.134 nan 8.250 nan 0.000 0.443 63 S N 1.496 117.238 115.700 0.070 0.000 2.359 63 S HA -0.115 4.355 4.470 0.000 0.000 0.224 63 S C 1.949 176.576 174.600 0.045 0.000 1.035 63 S CA 1.140 59.367 58.200 0.045 0.000 1.018 63 S CB -0.254 62.958 63.200 0.019 0.000 0.876 63 S HN 0.204 nan 8.310 nan 0.000 0.448 64 L N 0.540 121.787 121.223 0.039 0.000 2.141 64 L HA -0.122 4.218 4.340 0.000 0.000 0.209 64 L C 2.605 179.507 176.870 0.054 0.000 1.094 64 L CA 1.186 56.038 54.840 0.021 0.000 0.763 64 L CB -0.551 41.496 42.059 -0.021 0.000 0.908 64 L HN 0.477 nan 8.230 nan 0.000 0.437 65 H N 0.224 119.305 119.070 0.018 0.000 2.261 65 H HA -0.117 4.439 4.556 0.000 0.000 0.301 65 H C 2.030 177.367 175.328 0.015 0.000 1.067 65 H CA 1.829 57.891 56.048 0.023 0.000 1.297 65 H CB -0.033 29.749 29.762 0.034 0.000 1.377 65 H HN 0.283 nan 8.280 nan 0.000 0.492 66 G N 1.436 110.332 108.800 0.161 0.000 2.450 66 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 66 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 66 G C 1.848 176.750 174.900 0.003 0.000 1.130 66 G CA 0.886 46.038 45.100 0.086 0.000 0.760 66 G HN 0.401 nan 8.290 nan 0.000 0.557 67 L N 1.695 122.917 121.223 -0.002 0.000 1.976 67 L HA -0.049 4.291 4.340 0.000 0.000 0.209 67 L C 3.145 179.990 176.870 -0.042 0.000 1.071 67 L CA 3.082 57.911 54.840 -0.018 0.000 0.746 67 L CB -1.347 40.704 42.059 -0.013 0.000 0.890 67 L HN 0.334 nan 8.230 nan 0.000 0.432 68 T N -2.595 111.920 114.554 -0.066 0.000 2.788 68 T HA -0.261 4.089 4.350 0.000 0.000 0.268 68 T C 2.073 176.709 174.700 -0.107 0.000 1.044 68 T CA 1.330 63.381 62.100 -0.082 0.000 1.139 68 T CB -0.647 68.165 68.868 -0.093 0.000 0.867 68 T HN 0.416 nan 8.240 nan 0.000 0.454 69 R N 0.979 121.377 120.500 -0.169 0.000 2.117 69 R HA -0.134 4.206 4.340 0.000 0.000 0.243 69 R C 2.184 178.445 176.300 -0.066 0.000 1.143 69 R CA 2.108 58.111 56.100 -0.163 0.000 0.968 69 R CB -0.620 29.573 30.300 -0.179 0.000 0.863 69 R HN 0.478 nan 8.270 nan 0.000 0.444 70 T N 0.572 115.101 114.554 -0.042 0.000 2.983 70 T HA -0.013 4.337 4.350 0.000 0.000 0.250 70 T C 1.439 176.132 174.700 -0.012 0.000 1.037 70 T CA 0.399 62.490 62.100 -0.015 0.000 1.142 70 T CB -0.110 68.753 68.868 -0.008 0.000 0.876 70 T HN 0.076 nan 8.240 nan 0.000 0.455 71 L N 1.695 122.904 121.223 -0.023 0.000 2.187 71 L HA -0.022 4.318 4.340 0.000 0.000 0.213 71 L C 1.838 178.703 176.870 -0.007 0.000 1.100 71 L CA 1.393 56.223 54.840 -0.017 0.000 0.765 71 L CB -0.742 41.303 42.059 -0.024 0.000 0.904 71 L HN 0.203 nan 8.230 nan 0.000 0.437 72 I N -0.790 119.771 120.570 -0.015 0.000 2.333 72 I HA -0.092 4.078 4.170 0.000 0.000 0.246 72 I C 2.567 178.690 176.117 0.011 0.000 1.106 72 I CA 1.181 62.476 61.300 -0.007 0.000 1.411 72 I CB -1.893 36.093 38.000 -0.023 0.000 1.082 72 I HN 0.251 nan 8.210 nan 0.000 0.420 73 A N 1.363 124.190 122.820 0.012 0.000 2.070 73 A HA -0.192 4.128 4.320 0.000 0.000 0.220 73 A C 1.980 179.603 177.584 0.065 0.000 1.159 73 A CA 1.587 53.642 52.037 0.029 0.000 0.656 73 A CB -0.639 18.376 19.000 0.025 0.000 0.800 73 A HN 0.428 nan 8.150 nan 0.000 0.453 74 N N 0.482 119.226 118.700 0.074 0.000 2.250 74 N HA 0.003 4.743 4.740 0.000 0.000 0.181 74 N C 1.802 177.408 175.510 0.159 0.000 1.017 74 N CA 1.347 54.483 53.050 0.143 0.000 0.866 74 N CB -0.588 37.937 38.487 0.063 0.000 0.985 74 N HN 0.438 nan 8.380 nan 0.000 0.429 75 A N 0.759 123.629 122.820 0.084 0.000 1.933 75 A HA -0.070 4.250 4.320 0.000 0.000 0.218 75 A C 2.369 179.985 177.584 0.053 0.000 1.175 75 A CA 1.179 53.255 52.037 0.066 0.000 0.628 75 A CB -0.657 18.363 19.000 0.034 0.000 0.814 75 A HN 0.083 nan 8.150 nan 0.000 0.444 76 V N 0.466 120.406 119.914 0.043 0.000 2.221 76 V HA -0.214 3.906 4.120 0.000 0.000 0.242 76 V C 2.442 178.535 176.094 -0.001 0.000 1.041 76 V CA 2.010 64.321 62.300 0.018 0.000 0.995 76 V CB -0.651 31.181 31.823 0.015 0.000 0.635 76 V HN 0.408 nan 8.190 nan 0.000 0.448 77 K N 0.699 121.107 120.400 0.012 0.000 2.173 77 K HA -0.176 4.144 4.320 0.000 0.000 0.207 77 K C 2.131 178.579 176.600 -0.253 0.000 1.046 77 K CA 1.597 57.839 56.287 -0.075 0.000 0.929 77 K CB -1.138 31.369 32.500 0.012 0.000 0.720 77 K HN 0.592 nan 8.250 nan 0.000 0.453 78 G N 1.181 109.933 108.800 -0.081 0.000 2.421 78 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 78 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 78 G C 1.517 176.354 174.900 -0.104 0.000 1.171 78 G CA 1.206 46.264 45.100 -0.070 0.000 0.775 78 G HN 0.285 nan 8.290 nan 0.000 0.543 79 V N -1.651 118.234 119.914 -0.048 0.000 3.461 79 V HA 0.183 4.303 4.120 0.000 0.000 0.267 79 V C 2.090 178.144 176.094 -0.066 0.000 1.186 79 V CA 1.385 63.659 62.300 -0.044 0.000 1.154 79 V CB 0.146 31.959 31.823 -0.018 0.000 0.802 79 V HN 0.199 nan 8.190 nan 0.000 0.474 80 S N 1.440 117.082 115.700 -0.097 0.000 2.310 80 S HA 0.083 4.553 4.470 0.000 0.000 0.176 80 S C 1.597 176.127 174.600 -0.116 0.000 1.002 80 S CA 0.921 59.066 58.200 -0.092 0.000 1.105 80 S CB -0.243 62.907 63.200 -0.084 0.000 0.852 80 S HN 0.664 nan 8.310 nan 0.000 0.475 81 E N 0.690 120.796 120.200 -0.158 0.000 2.442 81 E HA 0.326 4.676 4.350 0.000 0.000 0.195 81 E C 0.850 177.328 176.600 -0.204 0.000 1.030 81 E CA 0.224 56.534 56.400 -0.150 0.000 0.869 81 E CB -0.047 29.576 29.700 -0.128 0.000 0.857 81 E HN 0.557 nan 8.360 nan 0.000 0.505 82 G N 0.520 109.120 108.800 -0.333 0.000 2.846 82 G HA2 -0.276 3.684 3.960 0.000 0.000 0.660 82 G HA3 -0.276 3.684 3.960 0.000 0.000 0.660 82 G C -0.951 173.661 174.900 -0.480 0.000 1.464 82 G CA -0.602 44.278 45.100 -0.367 0.000 0.891 82 G HN 0.188 nan 8.290 nan 0.000 0.552 83 Y N 0.175 120.480 120.300 0.010 0.000 2.509 83 Y HA 0.750 5.300 4.550 0.000 0.000 0.341 83 Y C 0.792 176.706 175.900 0.024 0.000 1.038 83 Y CA -0.011 58.101 58.100 0.019 0.000 1.089 83 Y CB 2.745 41.218 38.460 0.022 0.000 1.241 83 Y HN 1.328 nan 8.280 nan 0.000 0.468 84 S N 1.469 117.292 115.700 0.206 0.000 2.556 84 S HA 0.595 5.065 4.470 0.000 0.000 0.280 84 S C -1.950 172.726 174.600 0.126 0.000 1.141 84 S CA -1.219 57.062 58.200 0.135 0.000 0.883 84 S CB 1.855 65.109 63.200 0.090 0.000 1.103 84 S HN 0.430 nan 8.310 nan 0.000 0.453 85 K N 2.033 122.500 120.400 0.110 0.000 2.324 85 K HA 0.462 4.782 4.320 0.000 0.000 0.253 85 K C -0.257 176.386 176.600 0.073 0.000 0.932 85 K CA -0.512 55.838 56.287 0.106 0.000 0.799 85 K CB 2.005 34.578 32.500 0.122 0.000 1.154 85 K HN 0.921 nan 8.250 nan 0.000 0.425 86 E N 3.317 123.563 120.200 0.076 0.000 2.345 86 E HA 0.319 4.669 4.350 0.000 0.000 0.259 86 E C -0.741 175.871 176.600 0.020 0.000 1.117 86 E CA -0.447 55.986 56.400 0.055 0.000 0.913 86 E CB 0.961 30.701 29.700 0.066 0.000 1.057 86 E HN 0.428 nan 8.360 nan 0.000 0.432 87 L N 1.932 123.164 121.223 0.014 0.000 2.611 87 L HA 0.203 4.543 4.340 0.000 0.000 0.263 87 L C -0.697 176.198 176.870 0.042 0.000 0.969 87 L CA -0.765 54.072 54.840 -0.007 0.000 0.894 87 L CB 1.423 43.443 42.059 -0.066 0.000 1.229 87 L HN 0.364 nan 8.230 nan 0.000 0.416 88 L N 3.809 125.086 121.223 0.090 0.000 2.466 88 L HA 0.475 4.815 4.340 0.000 0.000 0.257 88 L C 0.062 177.025 176.870 0.154 0.000 1.189 88 L CA -0.012 54.889 54.840 0.102 0.000 0.813 88 L CB 1.309 43.416 42.059 0.080 0.000 1.118 88 L HN 0.476 nan 8.230 nan 0.000 0.471 89 I N 2.199 122.846 120.570 0.129 0.000 2.531 89 I HA 0.207 4.377 4.170 0.000 0.000 0.283 89 I C -0.261 175.930 176.117 0.122 0.000 1.083 89 I CA -0.796 60.599 61.300 0.158 0.000 1.071 89 I CB 1.662 39.741 38.000 0.132 0.000 1.210 89 I HN 0.426 nan 8.210 nan 0.000 0.450 90 K N 3.557 124.037 120.400 0.133 0.000 2.109 90 K HA 0.845 5.165 4.320 0.000 0.000 0.243 90 K C 0.290 176.834 176.600 -0.093 0.000 1.006 90 K CA -0.365 55.935 56.287 0.022 0.000 0.917 90 K CB 1.522 34.027 32.500 0.008 0.000 1.081 90 K HN 0.822 nan 8.250 nan 0.000 0.468 91 G N 0.274 109.014 108.800 -0.100 0.000 2.663 91 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 91 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 91 G C 0.424 175.377 174.900 0.090 0.000 1.246 91 G CA -0.423 44.589 45.100 -0.146 0.000 0.795 91 G HN 0.296 nan 8.290 nan 0.000 0.627 92 I N 1.944 122.596 120.570 0.136 0.000 2.104 92 I HA 0.109 4.279 4.170 0.000 0.000 0.218 92 I C 3.186 179.419 176.117 0.192 0.000 1.048 92 I CA 2.371 63.753 61.300 0.136 0.000 1.344 92 I CB -1.045 37.009 38.000 0.090 0.000 1.116 92 I HN 1.001 nan 8.210 nan 0.000 0.392 93 G N -0.429 108.477 108.800 0.177 0.000 2.532 93 G HA2 -0.255 3.705 3.960 0.000 0.000 0.222 93 G HA3 -0.255 3.705 3.960 0.000 0.000 0.222 93 G C 0.317 175.245 174.900 0.047 0.000 1.102 93 G CA 0.489 45.626 45.100 0.060 0.000 0.742 93 G HN 0.285 nan 8.290 nan 0.000 0.577 94 Y N 1.309 121.618 120.300 0.016 0.000 2.677 94 Y HA 0.352 4.902 4.550 0.000 0.000 0.335 94 Y C 1.153 177.068 175.900 0.027 0.000 1.162 94 Y CA 0.058 58.175 58.100 0.029 0.000 1.483 94 Y CB 0.131 38.617 38.460 0.044 0.000 1.209 94 Y HN 0.448 nan 8.280 nan 0.000 0.528 95 R N 1.178 121.744 120.500 0.110 0.000 2.907 95 R HA 0.970 5.310 4.340 0.000 0.000 0.266 95 R C -2.012 174.308 176.300 0.034 0.000 1.031 95 R CA -1.299 54.843 56.100 0.069 0.000 0.904 95 R CB 1.161 31.486 30.300 0.043 0.000 1.358 95 R HN 0.505 nan 8.270 nan 0.000 0.438 96 A N 0.905 123.735 122.820 0.015 0.000 2.491 96 A HA 0.575 4.895 4.320 0.000 0.000 0.293 96 A C -1.372 176.204 177.584 -0.012 0.000 1.047 96 A CA -0.807 51.225 52.037 -0.009 0.000 0.735 96 A CB 1.668 20.657 19.000 -0.019 0.000 1.281 96 A HN 0.591 nan 8.150 nan 0.000 0.398 97 R N 1.578 122.066 120.500 -0.021 0.000 2.295 97 R HA 0.446 4.786 4.340 0.000 0.000 0.324 97 R C -0.671 175.620 176.300 -0.015 0.000 0.968 97 R CA -0.838 55.254 56.100 -0.013 0.000 0.837 97 R CB 1.688 31.980 30.300 -0.013 0.000 1.133 97 R HN 0.675 nan 8.270 nan 0.000 0.450 98 L N 3.816 125.040 121.223 0.001 0.000 2.456 98 L HA 0.151 4.491 4.340 0.000 0.000 0.272 98 L C -0.668 176.216 176.870 0.023 0.000 1.189 98 L CA 0.427 55.278 54.840 0.019 0.000 0.846 98 L CB 1.223 43.309 42.059 0.046 0.000 1.111 98 L HN 0.350 nan 8.230 nan 0.000 0.475 99 V N 6.910 126.845 119.914 0.035 0.000 2.443 99 V HA 0.588 4.708 4.120 0.000 0.000 0.272 99 V C 0.758 176.880 176.094 0.048 0.000 1.002 99 V CA 0.209 62.527 62.300 0.030 0.000 0.840 99 V CB 0.024 31.855 31.823 0.014 0.000 1.042 99 V HN 1.215 nan 8.190 nan 0.000 0.446 100 G N 5.983 114.809 108.800 0.045 0.000 2.602 100 G HA2 -0.377 3.583 3.960 0.000 0.000 0.310 100 G HA3 -0.377 3.583 3.960 0.000 0.000 0.310 100 G C 0.870 175.812 174.900 0.069 0.000 1.183 100 G CA 1.213 46.340 45.100 0.045 0.000 0.979 100 G HN 0.661 nan 8.290 nan 0.000 0.545 101 R N 0.978 121.520 120.500 0.070 0.000 2.052 101 R HA 0.621 4.961 4.340 0.000 0.000 0.226 101 R C 2.024 178.465 176.300 0.234 0.000 1.145 101 R CA 1.543 57.695 56.100 0.087 0.000 0.952 101 R CB -1.022 29.301 30.300 0.039 0.000 0.847 101 R HN 1.106 nan 8.270 nan 0.000 0.431 102 A N 2.162 125.105 122.820 0.206 0.000 2.327 102 A HA 0.543 4.863 4.320 0.000 0.000 0.255 102 A C -0.104 177.562 177.584 0.136 0.000 1.099 102 A CA -0.482 51.702 52.037 0.245 0.000 0.801 102 A CB 0.084 19.159 19.000 0.124 0.000 1.062 102 A HN 0.410 nan 8.150 nan 0.000 0.496 103 L N -1.255 119.951 121.223 -0.029 0.000 2.406 103 L HA 0.660 5.000 4.340 0.000 0.000 0.272 103 L C -0.311 176.489 176.870 -0.117 0.000 0.980 103 L CA -0.667 54.108 54.840 -0.108 0.000 0.831 103 L CB 1.706 43.621 42.059 -0.241 0.000 1.253 103 L HN 0.724 nan 8.230 nan 0.000 0.406 104 E N 6.379 126.536 120.200 -0.072 0.000 2.227 104 E HA 0.436 4.786 4.350 0.000 0.000 0.282 104 E C -1.639 174.919 176.600 -0.071 0.000 1.015 104 E CA -0.615 55.741 56.400 -0.073 0.000 0.823 104 E CB 1.609 31.270 29.700 -0.064 0.000 1.081 104 E HN 0.751 nan 8.360 nan 0.000 0.396 105 L N 2.286 123.467 121.223 -0.070 0.000 2.441 105 L HA 0.353 4.693 4.340 0.000 0.000 0.270 105 L C -0.093 176.758 176.870 -0.032 0.000 0.973 105 L CA -0.941 53.871 54.840 -0.047 0.000 0.842 105 L CB 0.149 42.184 42.059 -0.041 0.000 1.239 105 L HN 0.459 nan 8.230 nan 0.000 0.406 106 T N -0.120 114.409 114.554 -0.041 0.000 2.814 106 T HA 0.490 4.840 4.350 0.000 0.000 0.297 106 T C 0.658 175.295 174.700 -0.105 0.000 0.956 106 T CA -0.275 61.795 62.100 -0.050 0.000 1.123 106 T CB 1.284 70.109 68.868 -0.072 0.000 0.902 106 T HN 0.894 nan 8.240 nan 0.000 0.528 107 V N -0.519 119.322 119.914 -0.122 0.000 2.965 107 V HA 0.731 4.851 4.120 0.000 0.000 0.403 107 V C 0.888 176.485 176.094 -0.829 0.000 1.393 107 V CA -0.307 61.721 62.300 -0.455 0.000 1.554 107 V CB -0.272 31.588 31.823 0.062 0.000 1.360 107 V HN 1.503 nan 8.190 nan 0.000 0.657 108 G N 0.498 108.843 108.800 -0.758 0.000 2.131 108 G HA2 -0.221 3.739 3.960 0.000 0.000 0.223 108 G HA3 -0.221 3.739 3.960 0.000 0.000 0.223 108 G C -0.452 174.087 174.900 -0.602 0.000 0.990 108 G CA 0.311 45.016 45.100 -0.659 0.000 0.671 108 G HN 0.695 nan 8.290 nan 0.000 0.521 109 F N 0.505 120.379 119.950 -0.126 0.000 2.508 109 F HA 0.551 5.078 4.527 -0.000 0.000 0.325 109 F C 1.592 177.374 175.800 -0.030 0.000 1.090 109 F CA -0.272 57.702 58.000 -0.043 0.000 0.945 109 F CB 1.890 40.883 39.000 -0.011 0.000 1.156 109 F HN 0.092 nan 8.300 nan 0.000 0.463 110 S N -0.325 115.484 115.700 0.181 0.000 2.469 110 S HA -0.166 4.304 4.470 0.000 0.000 0.238 110 S C 0.271 174.954 174.600 0.138 0.000 0.998 110 S CA 0.880 59.148 58.200 0.113 0.000 0.957 110 S CB -0.763 62.493 63.200 0.095 0.000 0.764 110 S HN 0.704 nan 8.310 nan 0.000 0.514 111 H N 2.379 121.497 119.070 0.080 0.000 2.511 111 H HA 0.544 5.100 4.556 0.000 0.000 0.328 111 H C -3.069 172.269 175.328 0.017 0.000 1.044 111 H CA -1.999 54.065 56.048 0.028 0.000 1.212 111 H CB 1.096 30.857 29.762 -0.002 0.000 1.428 111 H HN 0.023 nan 8.280 nan 0.000 0.483 112 P HA -0.018 nan 4.420 nan 0.000 0.266 112 P C -0.679 176.487 177.300 -0.224 0.000 1.215 112 P CA -0.188 62.764 63.100 -0.247 0.000 0.763 112 P CB 0.619 32.164 31.700 -0.259 0.000 0.806 113 V N 5.486 125.349 119.914 -0.086 0.000 2.415 113 V HA 0.015 4.135 4.120 0.000 0.000 0.267 113 V C 0.577 176.632 176.094 -0.064 0.000 1.042 113 V CA -0.134 62.132 62.300 -0.056 0.000 1.000 113 V CB 0.575 32.342 31.823 -0.095 0.000 1.015 113 V HN 0.256 nan 8.190 nan 0.000 0.478 114 V N 6.630 126.527 119.914 -0.030 0.000 2.406 114 V HA 0.262 4.382 4.120 0.000 0.000 0.272 114 V C 0.160 176.237 176.094 -0.029 0.000 1.043 114 V CA -0.331 61.952 62.300 -0.028 0.000 0.915 114 V CB 1.522 33.348 31.823 0.004 0.000 0.988 114 V HN 0.596 nan 8.190 nan 0.000 0.466 115 V N 5.187 125.066 119.914 -0.057 0.000 2.347 115 V HA 0.292 4.412 4.120 0.000 0.000 0.280 115 V C 0.380 176.496 176.094 0.037 0.000 1.021 115 V CA -0.613 61.651 62.300 -0.060 0.000 0.847 115 V CB 1.476 33.185 31.823 -0.191 0.000 0.990 115 V HN 0.978 nan 8.190 nan 0.000 0.444 116 E N 7.397 127.645 120.200 0.079 0.000 2.392 116 E HA 0.185 4.535 4.350 0.000 0.000 0.264 116 E C -2.412 174.348 176.600 0.267 0.000 1.024 116 E CA -1.439 55.042 56.400 0.134 0.000 0.903 116 E CB 1.202 30.948 29.700 0.077 0.000 0.963 116 E HN 0.411 nan 8.360 nan 0.000 0.432 117 P HA 0.276 nan 4.420 nan 0.000 0.270 117 P C -2.447 174.851 177.300 -0.004 0.000 1.551 117 P CA -1.488 61.683 63.100 0.118 0.000 1.049 117 P CB 0.671 32.350 31.700 -0.035 0.000 1.397 118 P HA 0.026 nan 4.420 nan 0.000 0.270 118 P C 0.038 177.308 177.300 -0.051 0.000 1.227 118 P CA -0.049 63.047 63.100 -0.007 0.000 0.788 118 P CB 0.979 32.687 31.700 0.013 0.000 0.926 119 E N -0.464 119.716 120.200 -0.033 0.000 2.373 119 E HA 0.302 4.652 4.350 0.000 0.000 0.267 119 E C 1.020 177.594 176.600 -0.042 0.000 1.032 119 E CA 0.414 56.790 56.400 -0.040 0.000 0.889 119 E CB -0.267 29.419 29.700 -0.024 0.000 0.984 119 E HN 0.750 nan 8.360 nan 0.000 0.425 120 G N 3.502 112.272 108.800 -0.051 0.000 2.225 120 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 120 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 120 G C -0.050 174.814 174.900 -0.060 0.000 0.988 120 G CA 0.296 45.372 45.100 -0.041 0.000 0.625 120 G HN 0.459 nan 8.290 nan 0.000 0.527 121 I N 1.604 122.110 120.570 -0.107 0.000 2.493 121 I HA 0.643 4.813 4.170 0.000 0.000 0.298 121 I C 0.204 176.121 176.117 -0.334 0.000 0.998 121 I CA -0.133 61.066 61.300 -0.167 0.000 1.137 121 I CB 2.389 40.302 38.000 -0.145 0.000 1.310 121 I HN 0.277 nan 8.210 nan 0.000 0.445 122 T N 2.537 116.885 114.554 -0.345 0.000 3.160 122 T HA 0.460 4.810 4.350 0.000 0.000 0.346 122 T C -0.468 174.049 174.700 -0.304 0.000 1.027 122 T CA -0.690 61.144 62.100 -0.443 0.000 1.287 122 T CB -0.505 68.235 68.868 -0.213 0.000 0.997 122 T HN 0.184 nan 8.240 nan 0.000 0.518 123 F N 0.216 120.171 119.950 0.009 0.000 2.506 123 F HA 0.712 5.239 4.527 0.000 0.000 0.351 123 F C 0.667 176.472 175.800 0.007 0.000 1.136 123 F CA -0.961 57.043 58.000 0.007 0.000 1.298 123 F CB 0.421 39.422 39.000 0.001 0.000 1.145 123 F HN 0.347 nan 8.300 nan 0.000 0.593 124 E N 1.068 121.406 120.200 0.230 0.000 2.227 124 E HA 0.547 4.897 4.350 0.000 0.000 0.268 124 E C -1.555 175.110 176.600 0.108 0.000 0.907 124 E CA -0.861 55.624 56.400 0.142 0.000 0.786 124 E CB 2.484 32.233 29.700 0.083 0.000 1.191 124 E HN 0.534 nan 8.360 nan 0.000 0.411 125 V N 6.401 126.363 119.914 0.079 0.000 2.289 125 V HA 0.204 4.324 4.120 0.000 0.000 0.272 125 V C -1.506 174.611 176.094 0.038 0.000 1.026 125 V CA -1.067 61.262 62.300 0.048 0.000 0.807 125 V CB 1.201 33.044 31.823 0.034 0.000 1.044 125 V HN 0.543 nan 8.190 nan 0.000 0.443 126 P HA 0.039 nan 4.420 nan 0.000 0.220 126 P C 0.264 177.578 177.300 0.023 0.000 1.152 126 P CA 0.915 64.032 63.100 0.028 0.000 0.812 126 P CB 1.048 32.766 31.700 0.028 0.000 0.792 127 E N -1.727 118.487 120.200 0.023 0.000 2.429 127 E HA 0.244 4.594 4.350 0.000 0.000 0.276 127 E C -2.365 174.247 176.600 0.021 0.000 0.953 127 E CA -2.146 54.267 56.400 0.021 0.000 0.787 127 E CB 1.529 31.241 29.700 0.020 0.000 1.307 127 E HN -0.249 nan 8.360 nan 0.000 0.458 128 P HA -0.182 nan 4.420 nan 0.000 0.218 128 P C 1.267 178.586 177.300 0.032 0.000 1.148 128 P CA 1.688 64.802 63.100 0.023 0.000 0.822 128 P CB 0.091 31.805 31.700 0.024 0.000 0.784 129 T N -4.157 110.417 114.554 0.034 0.000 2.939 129 T HA 0.114 4.464 4.350 0.000 0.000 0.254 129 T C 1.066 175.789 174.700 0.039 0.000 1.041 129 T CA 0.142 62.267 62.100 0.043 0.000 1.142 129 T CB -0.302 68.588 68.868 0.037 0.000 0.874 129 T HN -0.056 nan 8.240 nan 0.000 0.452 130 R N 0.498 121.016 120.500 0.031 0.000 2.459 130 R HA 0.661 5.001 4.340 0.000 0.000 0.281 130 R C -1.441 174.875 176.300 0.026 0.000 1.050 130 R CA -0.467 55.651 56.100 0.030 0.000 1.055 130 R CB 1.655 31.973 30.300 0.029 0.000 1.045 130 R HN 0.135 nan 8.270 nan 0.000 0.495 131 V N 4.250 124.179 119.914 0.025 0.000 2.624 131 V HA 0.268 4.388 4.120 0.000 0.000 0.294 131 V C -0.578 175.539 176.094 0.039 0.000 1.077 131 V CA -0.961 61.353 62.300 0.024 0.000 0.905 131 V CB 1.583 33.400 31.823 -0.011 0.000 1.025 131 V HN 0.692 nan 8.190 nan 0.000 0.440 132 R N 2.741 123.280 120.500 0.065 0.000 2.528 132 R HA 0.719 5.059 4.340 0.000 0.000 0.271 132 R C -0.754 175.620 176.300 0.124 0.000 1.056 132 R CA -0.612 55.535 56.100 0.079 0.000 1.117 132 R CB 1.858 32.200 30.300 0.070 0.000 1.085 132 R HN 0.419 nan 8.270 nan 0.000 0.530 133 V N 1.603 121.589 119.914 0.120 0.000 2.327 133 V HA 0.150 4.270 4.120 0.000 0.000 0.272 133 V C -0.106 176.050 176.094 0.102 0.000 1.019 133 V CA -0.670 61.724 62.300 0.157 0.000 0.814 133 V CB 1.226 33.143 31.823 0.157 0.000 1.040 133 V HN 0.673 nan 8.190 nan 0.000 0.440 134 S N 2.820 118.559 115.700 0.064 0.000 2.549 134 S HA 0.711 5.181 4.470 0.000 0.000 0.283 134 S C 0.628 175.239 174.600 0.019 0.000 1.320 134 S CA 0.274 58.494 58.200 0.033 0.000 1.058 134 S CB 1.294 64.495 63.200 0.002 0.000 0.882 134 S HN 1.116 nan 8.310 nan 0.000 0.498 135 G N 0.427 109.260 108.800 0.055 0.000 2.576 135 G HA2 0.481 4.441 3.960 0.000 0.000 0.290 135 G HA3 0.481 4.441 3.960 0.000 0.000 0.290 135 G C -0.533 174.439 174.900 0.120 0.000 1.442 135 G CA -0.857 44.285 45.100 0.069 0.000 0.792 135 G HN 0.577 nan 8.290 nan 0.000 0.491 136 I N -2.338 118.304 120.570 0.120 0.000 4.081 136 I HA 0.421 4.591 4.170 0.000 0.000 0.333 136 I C -0.237 176.029 176.117 0.249 0.000 1.413 136 I CA -1.049 60.333 61.300 0.137 0.000 1.110 136 I CB 0.997 39.029 38.000 0.053 0.000 1.082 136 I HN 0.236 nan 8.210 nan 0.000 0.402 137 D N 1.085 121.631 120.400 0.243 0.000 2.890 137 D HA 0.255 4.895 4.640 0.000 0.000 0.233 137 D C 0.559 176.815 176.300 -0.073 0.000 1.306 137 D CA -0.272 53.796 54.000 0.112 0.000 0.929 137 D CB 1.930 42.760 40.800 0.049 0.000 1.512 137 D HN -0.045 nan 8.370 nan 0.000 0.568 138 K N 1.721 121.906 120.400 -0.358 0.000 2.063 138 K HA -0.245 4.075 4.320 0.000 0.000 0.208 138 K C 1.564 178.045 176.600 -0.198 0.000 1.048 138 K CA 1.370 57.362 56.287 -0.492 0.000 0.928 138 K CB 0.184 32.355 32.500 -0.548 0.000 0.713 138 K HN 0.295 nan 8.250 nan 0.000 0.442 139 Q N 1.711 121.440 119.800 -0.119 0.000 2.050 139 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 139 Q C 1.521 177.503 176.000 -0.031 0.000 0.980 139 Q CA 1.848 57.615 55.803 -0.059 0.000 0.840 139 Q CB 0.067 28.782 28.738 -0.038 0.000 0.898 139 Q HN 0.188 nan 8.270 nan 0.000 0.424 140 K N -0.749 119.639 120.400 -0.021 0.000 1.984 140 K HA -0.079 4.241 4.320 0.000 0.000 0.209 140 K C 2.124 178.733 176.600 0.014 0.000 1.046 140 K CA 1.545 57.834 56.287 0.003 0.000 0.934 140 K CB -0.429 32.078 32.500 0.012 0.000 0.717 140 K HN 0.055 nan 8.250 nan 0.000 0.438 141 V N 1.326 121.246 119.914 0.011 0.000 2.282 141 V HA -0.257 3.863 4.120 0.000 0.000 0.249 141 V C 2.430 178.547 176.094 0.039 0.000 1.057 141 V CA 2.294 64.615 62.300 0.036 0.000 1.032 141 V CB -1.206 30.642 31.823 0.042 0.000 0.645 141 V HN 0.585 nan 8.190 nan 0.000 0.447 142 G N -1.256 107.551 108.800 0.011 0.000 2.446 142 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 142 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 142 G C 1.510 176.449 174.900 0.066 0.000 1.168 142 G CA 0.722 45.849 45.100 0.045 0.000 0.771 142 G HN 0.468 nan 8.290 nan 0.000 0.551 143 Q N 0.117 119.940 119.800 0.038 0.000 1.993 143 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 143 Q C 3.058 179.084 176.000 0.044 0.000 0.984 143 Q CA 1.316 57.142 55.803 0.039 0.000 0.837 143 Q CB -0.920 27.832 28.738 0.025 0.000 0.902 143 Q HN 0.375 nan 8.270 nan 0.000 0.423 144 V N 1.634 121.578 119.914 0.050 0.000 2.282 144 V HA -0.327 3.793 4.120 0.000 0.000 0.249 144 V C 2.484 178.596 176.094 0.030 0.000 1.057 144 V CA 1.958 64.296 62.300 0.065 0.000 1.032 144 V CB -1.297 30.593 31.823 0.113 0.000 0.645 144 V HN 0.368 nan 8.190 nan 0.000 0.447 145 A N 0.151 122.981 122.820 0.017 0.000 1.873 145 A HA -0.232 4.088 4.320 0.000 0.000 0.218 145 A C 2.465 179.957 177.584 -0.153 0.000 1.193 145 A CA 2.718 54.699 52.037 -0.093 0.000 0.629 145 A CB -1.062 17.907 19.000 -0.053 0.000 0.826 145 A HN 0.635 nan 8.150 nan 0.000 0.447 146 A N 0.025 122.849 122.820 0.005 0.000 1.908 146 A HA -0.246 4.074 4.320 0.000 0.000 0.218 146 A C 1.850 179.433 177.584 -0.001 0.000 1.181 146 A CA 1.760 53.833 52.037 0.060 0.000 0.627 146 A CB -1.064 18.012 19.000 0.126 0.000 0.818 146 A HN 0.750 nan 8.150 nan 0.000 0.445 147 N N -0.319 118.380 118.700 -0.002 0.000 2.258 147 N HA -0.164 4.576 4.740 0.000 0.000 0.187 147 N C 1.354 176.839 175.510 -0.041 0.000 1.012 147 N CA 1.283 54.326 53.050 -0.011 0.000 0.870 147 N CB -0.179 38.311 38.487 0.005 0.000 0.977 147 N HN 0.418 nan 8.380 nan 0.000 0.434 148 I N 0.693 121.220 120.570 -0.071 0.000 2.385 148 I HA -0.105 4.065 4.170 0.000 0.000 0.244 148 I C 2.367 178.432 176.117 -0.086 0.000 1.089 148 I CA 0.829 62.072 61.300 -0.096 0.000 1.410 148 I CB -1.215 36.706 38.000 -0.132 0.000 1.117 148 I HN 0.101 nan 8.210 nan 0.000 0.429 149 R N 1.805 122.234 120.500 -0.118 0.000 2.170 149 R HA -0.155 4.185 4.340 0.000 0.000 0.242 149 R C 2.135 178.415 176.300 -0.033 0.000 1.145 149 R CA 1.633 57.680 56.100 -0.088 0.000 0.984 149 R CB -0.118 30.143 30.300 -0.066 0.000 0.869 149 R HN 0.311 nan 8.270 nan 0.000 0.455 150 A N 1.067 123.874 122.820 -0.021 0.000 2.015 150 A HA -0.061 4.259 4.320 0.000 0.000 0.219 150 A C 1.953 179.533 177.584 -0.006 0.000 1.163 150 A CA 0.904 52.937 52.037 -0.007 0.000 0.646 150 A CB -0.235 18.760 19.000 -0.008 0.000 0.806 150 A HN 0.306 nan 8.150 nan 0.000 0.448 151 I N -1.581 118.978 120.570 -0.019 0.000 2.614 151 I HA -0.038 4.132 4.170 0.000 0.000 0.258 151 I C 1.072 177.238 176.117 0.082 0.000 1.189 151 I CA 1.191 62.475 61.300 -0.028 0.000 1.462 151 I CB -0.756 37.214 38.000 -0.051 0.000 1.092 151 I HN 0.312 nan 8.210 nan 0.000 0.442 152 R N 0.870 121.434 120.500 0.107 0.000 3.066 152 R HA 0.186 4.526 4.340 0.000 0.000 0.201 152 R C -0.516 175.815 176.300 0.051 0.000 1.606 152 R CA -0.211 56.001 56.100 0.187 0.000 1.062 152 R CB 0.258 30.753 30.300 0.325 0.000 1.545 152 R HN -0.051 nan 8.270 nan 0.000 0.543 153 K N 2.159 122.566 120.400 0.011 0.000 2.455 153 K HA 0.058 4.378 4.320 0.000 0.000 0.269 153 K C -2.117 174.391 176.600 -0.154 0.000 0.972 153 K CA -1.030 55.211 56.287 -0.076 0.000 0.938 153 K CB 0.258 32.731 32.500 -0.044 0.000 0.931 153 K HN 0.241 nan 8.250 nan 0.000 0.507 154 P HA -0.037 nan 4.420 nan 0.000 0.264 154 P C -0.556 176.657 177.300 -0.144 0.000 1.229 154 P CA 0.149 63.023 63.100 -0.377 0.000 0.780 154 P CB 0.640 32.033 31.700 -0.512 0.000 0.808 155 S N 3.555 119.204 115.700 -0.086 0.000 2.546 155 S HA 0.117 4.587 4.470 0.000 0.000 0.290 155 S C 1.406 175.923 174.600 -0.139 0.000 1.262 155 S CA -0.055 58.090 58.200 -0.092 0.000 1.083 155 S CB -0.219 62.931 63.200 -0.083 0.000 0.859 155 S HN 0.469 nan 8.310 nan 0.000 0.495 156 A N 5.005 127.685 122.820 -0.233 0.000 2.235 156 A HA 0.199 4.519 4.320 0.000 0.000 0.208 156 A C 0.717 178.003 177.584 -0.496 0.000 1.172 156 A CA 0.401 52.234 52.037 -0.340 0.000 0.786 156 A CB -0.359 18.392 19.000 -0.415 0.000 0.804 156 A HN 0.935 nan 8.150 nan 0.000 0.479 157 Y N -0.302 119.839 120.300 -0.265 0.000 2.445 157 Y HA 0.211 4.761 4.550 0.000 0.000 0.247 157 Y C 0.896 176.549 175.900 -0.413 0.000 1.129 157 Y CA 0.083 57.979 58.100 -0.340 0.000 1.251 157 Y CB 0.225 38.456 38.460 -0.383 0.000 1.176 157 Y HN 0.658 nan 8.280 nan 0.000 0.522 158 H N -3.119 116.020 119.070 0.116 0.000 2.831 158 H HA 0.195 4.751 4.556 -0.000 0.000 0.263 158 H C -1.110 174.250 175.328 0.054 0.000 1.457 158 H CA -1.043 55.045 56.048 0.066 0.000 1.130 158 H CB 0.361 30.154 29.762 0.052 0.000 1.789 158 H HN -0.063 nan 8.280 nan 0.000 0.511 159 E N 1.374 121.704 120.200 0.217 0.000 2.129 159 E HA 0.367 4.717 4.350 0.000 0.000 0.283 159 E C -0.620 176.034 176.600 0.089 0.000 1.080 159 E CA 0.023 56.502 56.400 0.132 0.000 0.867 159 E CB 1.057 30.756 29.700 -0.001 0.000 1.056 159 E HN 0.219 nan 8.360 nan 0.000 0.404 160 K N 0.904 121.374 120.400 0.118 0.000 2.617 160 K HA 0.532 4.852 4.320 0.000 0.000 0.293 160 K C -0.448 176.106 176.600 -0.077 0.000 1.034 160 K CA -0.344 55.840 56.287 -0.172 0.000 0.884 160 K CB 2.062 34.347 32.500 -0.359 0.000 1.541 160 K HN 0.623 nan 8.250 nan 0.000 0.409 161 G N 0.886 109.552 108.800 -0.223 0.000 2.860 161 G HA2 -0.167 3.793 3.960 0.000 0.000 0.553 161 G HA3 -0.167 3.793 3.960 0.000 0.000 0.553 161 G C -0.349 174.561 174.900 0.017 0.000 1.439 161 G CA -0.247 44.851 45.100 -0.002 0.000 0.879 161 G HN 0.610 nan 8.290 nan 0.000 0.545 162 I N -1.462 119.093 120.570 -0.026 0.000 2.662 162 I HA 0.762 4.932 4.170 0.000 0.000 0.291 162 I C -0.429 175.593 176.117 -0.158 0.000 1.046 162 I CA -0.752 60.558 61.300 0.017 0.000 1.361 162 I CB 0.817 38.815 38.000 -0.003 0.000 1.429 162 I HN 0.502 nan 8.210 nan 0.000 0.558 163 Y N 3.040 123.348 120.300 0.013 0.000 2.512 163 Y HA 0.394 4.944 4.550 0.000 0.000 0.348 163 Y C 0.410 176.343 175.900 0.056 0.000 0.990 163 Y CA -0.667 57.471 58.100 0.062 0.000 1.033 163 Y CB 1.334 39.832 38.460 0.063 0.000 1.259 163 Y HN 0.415 nan 8.280 nan 0.000 0.461 164 Y N 1.360 121.752 120.300 0.152 0.000 2.034 164 Y HA -0.014 4.536 4.550 0.000 0.000 0.269 164 Y C 1.785 177.745 175.900 0.101 0.000 1.125 164 Y CA 2.676 60.835 58.100 0.099 0.000 1.097 164 Y CB -0.180 38.321 38.460 0.068 0.000 0.978 164 Y HN 0.682 nan 8.280 nan 0.000 0.480 165 A N -1.706 121.290 122.820 0.292 0.000 2.383 165 A HA 0.327 4.647 4.320 0.000 0.000 0.217 165 A C 0.667 178.323 177.584 0.120 0.000 2.814 165 A CA 0.212 52.345 52.037 0.160 0.000 1.533 165 A CB -1.164 17.914 19.000 0.131 0.000 0.389 165 A HN 0.416 nan 8.150 nan 0.000 0.541 166 G N 0.006 108.896 108.800 0.151 0.000 2.547 166 G HA2 0.503 4.463 3.960 0.000 0.000 0.291 166 G HA3 0.503 4.463 3.960 0.000 0.000 0.291 166 G C -0.061 174.890 174.900 0.084 0.000 1.211 166 G CA -0.403 44.751 45.100 0.089 0.000 0.950 166 G HN 0.443 nan 8.290 nan 0.000 0.504 167 E N 0.518 120.747 120.200 0.049 0.000 2.458 167 E HA 0.070 4.420 4.350 0.000 0.000 0.264 167 E C -1.835 174.801 176.600 0.061 0.000 1.097 167 E CA -0.511 55.908 56.400 0.032 0.000 0.973 167 E CB 0.111 29.822 29.700 0.019 0.000 0.963 167 E HN 0.286 nan 8.360 nan 0.000 0.451 168 P HA -0.013 nan 4.420 nan 0.000 0.282 168 P C 0.373 177.718 177.300 0.076 0.000 1.249 168 P CA -0.183 62.940 63.100 0.038 0.000 0.806 168 P CB 1.359 33.034 31.700 -0.042 0.000 0.984 169 V N 2.919 122.913 119.914 0.133 0.000 2.759 169 V HA -0.121 3.999 4.120 0.000 0.000 0.256 169 V C 0.933 177.030 176.094 0.005 0.000 1.080 169 V CA 1.105 63.438 62.300 0.056 0.000 1.101 169 V CB -1.063 30.783 31.823 0.039 0.000 0.698 169 V HN 0.761 nan 8.190 nan 0.000 0.477 170 R N 0.000 120.511 120.500 0.019 0.000 2.786 170 R HA 0.000 4.340 4.340 0.000 0.000 0.208 170 R CA 0.000 56.104 56.100 0.006 0.000 0.921 170 R CB 0.000 30.300 30.300 0.000 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535