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 3oi1_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 0.000 177.295 177.300 -0.008 0.000 1.155 12 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 12 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 13 K N 0.263 120.659 120.400 -0.006 0.000 5.335 13 K HA -0.242 4.078 4.320 0.000 0.000 0.272 13 K C 1.639 178.235 176.600 -0.007 0.000 0.665 13 K CA 2.578 58.862 56.287 -0.006 0.000 0.885 13 K CB -1.940 30.558 32.500 -0.004 0.000 0.784 13 K HN 0.346 nan 8.250 nan 0.000 0.859 14 G N 1.449 110.245 108.800 -0.006 0.000 2.564 14 G HA2 -0.030 3.930 3.960 0.000 0.000 0.217 14 G HA3 -0.030 3.930 3.960 0.000 0.000 0.217 14 G C 0.881 175.774 174.900 -0.010 0.000 1.120 14 G CA 1.256 46.352 45.100 -0.007 0.000 0.752 14 G HN 0.480 nan 8.290 nan 0.000 0.558 15 V N -3.198 116.708 119.914 -0.013 0.000 3.096 15 V HA 0.851 4.971 4.120 0.000 0.000 0.319 15 V C -0.337 175.748 176.094 -0.015 0.000 1.082 15 V CA -0.813 61.477 62.300 -0.016 0.000 1.022 15 V CB 2.107 33.918 31.823 -0.021 0.000 1.103 15 V HN -0.022 nan 8.190 nan 0.000 0.455 16 S N 1.345 117.035 115.700 -0.017 0.000 2.776 16 S HA 0.586 5.056 4.470 0.000 0.000 0.284 16 S C -1.076 173.514 174.600 -0.016 0.000 1.160 16 S CA -0.445 57.747 58.200 -0.015 0.000 1.051 16 S CB 1.104 64.296 63.200 -0.013 0.000 1.037 16 S HN 0.905 nan 8.310 nan 0.000 0.485 17 V N 6.017 125.922 119.914 -0.015 0.000 2.348 17 V HA 0.402 4.521 4.120 0.000 0.000 0.270 17 V C 0.012 176.098 176.094 -0.014 0.000 1.037 17 V CA -0.364 61.927 62.300 -0.016 0.000 0.872 17 V CB 1.009 32.821 31.823 -0.017 0.000 1.002 17 V HN 0.782 nan 8.190 nan 0.000 0.464 18 E N 3.927 124.118 120.200 -0.014 0.000 2.179 18 E HA 0.572 4.922 4.350 0.000 0.000 0.275 18 E C -1.202 175.391 176.600 -0.012 0.000 0.945 18 E CA -0.680 55.713 56.400 -0.011 0.000 0.792 18 E CB 2.718 32.412 29.700 -0.011 0.000 1.125 18 E HN 0.391 nan 8.360 nan 0.000 0.397 19 V N 1.727 121.635 119.914 -0.010 0.000 2.459 19 V HA 0.672 4.792 4.120 0.000 0.000 0.295 19 V C -0.137 175.953 176.094 -0.007 0.000 1.029 19 V CA -0.543 61.751 62.300 -0.009 0.000 0.874 19 V CB 1.311 33.129 31.823 -0.008 0.000 0.985 19 V HN 0.815 nan 8.190 nan 0.000 0.438 20 A N 5.372 128.188 122.820 -0.006 0.000 2.469 20 A HA 0.910 5.230 4.320 0.000 0.000 0.299 20 A C -2.040 175.542 177.584 -0.003 0.000 1.098 20 A CA -1.690 50.345 52.037 -0.005 0.000 0.737 20 A CB 1.477 20.474 19.000 -0.005 0.000 1.312 20 A HN 0.579 nan 8.150 nan 0.000 0.414 21 P HA -0.259 nan 4.420 nan 0.000 0.216 21 P C 1.186 178.487 177.300 0.001 0.000 1.062 21 P CA 2.909 66.010 63.100 0.001 0.000 0.995 21 P CB 0.153 31.854 31.700 0.001 0.000 0.762 22 G N -2.468 106.332 108.800 -0.000 0.000 3.575 22 G HA2 0.262 4.222 3.960 0.000 0.000 0.273 22 G HA3 0.262 4.222 3.960 0.000 0.000 0.273 22 G C 0.274 175.172 174.900 -0.004 0.000 1.053 22 G CA -0.089 45.011 45.100 -0.000 0.000 0.803 22 G HN 0.209 nan 8.290 nan 0.000 0.528 23 R N -1.740 118.756 120.500 -0.006 0.000 2.781 23 R HA 0.668 5.008 4.340 0.000 0.000 0.269 23 R C -1.841 174.453 176.300 -0.011 0.000 1.025 23 R CA -0.681 55.413 56.100 -0.009 0.000 0.914 23 R CB 2.410 32.704 30.300 -0.009 0.000 1.236 23 R HN -0.052 nan 8.270 nan 0.000 0.465 24 V N 1.725 121.630 119.914 -0.015 0.000 2.524 24 V HA 0.337 4.457 4.120 0.000 0.000 0.297 24 V C -1.083 175.000 176.094 -0.018 0.000 1.035 24 V CA -0.904 61.386 62.300 -0.017 0.000 0.867 24 V CB 1.902 33.713 31.823 -0.020 0.000 1.004 24 V HN 0.575 nan 8.190 nan 0.000 0.426 25 K N 3.681 124.071 120.400 -0.017 0.000 2.253 25 K HA 0.635 4.955 4.320 0.000 0.000 0.277 25 K C -0.785 175.803 176.600 -0.020 0.000 1.053 25 K CA -0.477 55.799 56.287 -0.018 0.000 0.892 25 K CB 1.974 34.465 32.500 -0.015 0.000 1.102 25 K HN 0.434 nan 8.250 nan 0.000 0.469 26 V N 5.208 125.108 119.914 -0.024 0.000 2.235 26 V HA 0.087 4.207 4.120 0.000 0.000 0.266 26 V C -0.169 175.908 176.094 -0.029 0.000 1.055 26 V CA -0.935 61.349 62.300 -0.027 0.000 0.844 26 V CB -0.119 31.685 31.823 -0.031 0.000 1.097 26 V HN 0.689 nan 8.190 nan 0.000 0.453 27 K N 1.929 122.314 120.400 -0.025 0.000 2.258 27 K HA 0.755 5.075 4.320 0.000 0.000 0.264 27 K C 0.427 177.011 176.600 -0.027 0.000 1.007 27 K CA -0.222 56.050 56.287 -0.025 0.000 0.941 27 K CB 1.360 33.848 32.500 -0.019 0.000 0.966 27 K HN 0.555 nan 8.250 nan 0.000 0.480 28 G N 0.690 109.473 108.800 -0.029 0.000 2.619 28 G HA2 0.324 4.284 3.960 0.000 0.000 0.305 28 G HA3 0.324 4.284 3.960 0.000 0.000 0.305 28 G C -2.602 172.282 174.900 -0.027 0.000 1.330 28 G CA -1.006 44.076 45.100 -0.029 0.000 0.789 28 G HN 0.339 nan 8.290 nan 0.000 0.487 29 P HA 0.178 nan 4.420 nan 0.000 0.247 29 P C 0.723 178.011 177.300 -0.019 0.000 1.225 29 P CA 0.734 63.825 63.100 -0.015 0.000 0.768 29 P CB 0.318 32.014 31.700 -0.007 0.000 1.020 30 K N -2.310 118.066 120.400 -0.039 0.000 2.548 30 K HA 0.440 4.760 4.320 0.000 0.000 0.209 30 K C 1.003 177.568 176.600 -0.059 0.000 1.420 30 K CA 0.514 56.767 56.287 -0.057 0.000 0.985 30 K CB 1.496 33.925 32.500 -0.118 0.000 1.249 30 K HN 0.155 nan 8.250 nan 0.000 0.557 31 G N 1.080 109.847 108.800 -0.055 0.000 2.324 31 G HA2 0.067 4.027 3.960 0.000 0.000 0.293 31 G HA3 0.067 4.027 3.960 0.000 0.000 0.293 31 G C -1.940 172.934 174.900 -0.044 0.000 1.297 31 G CA -0.736 44.336 45.100 -0.046 0.000 0.853 31 G HN -0.039 nan 8.290 nan 0.000 0.535 32 E N -0.639 119.539 120.200 -0.037 0.000 2.214 32 E HA 0.674 5.024 4.350 0.000 0.000 0.274 32 E C -0.740 175.838 176.600 -0.037 0.000 0.977 32 E CA -0.763 55.616 56.400 -0.034 0.000 0.827 32 E CB 1.224 30.909 29.700 -0.025 0.000 1.130 32 E HN 0.365 nan 8.360 nan 0.000 0.394 33 L N 3.972 125.173 121.223 -0.037 0.000 2.442 33 L HA 0.333 4.673 4.340 0.000 0.000 0.261 33 L C -0.105 176.747 176.870 -0.030 0.000 1.000 33 L CA -0.617 54.201 54.840 -0.037 0.000 0.882 33 L CB 1.475 43.507 42.059 -0.045 0.000 1.207 33 L HN 0.539 nan 8.230 nan 0.000 0.443 34 E N 2.019 122.204 120.200 -0.025 0.000 2.452 34 E HA 0.132 4.482 4.350 0.000 0.000 0.261 34 E C -0.804 175.783 176.600 -0.022 0.000 0.987 34 E CA 0.152 56.540 56.400 -0.021 0.000 0.926 34 E CB 2.054 31.744 29.700 -0.017 0.000 0.934 34 E HN 0.217 nan 8.360 nan 0.000 0.452 35 V N 6.798 126.700 119.914 -0.021 0.000 2.349 35 V HA 0.187 4.307 4.120 0.000 0.000 0.284 35 V C -2.142 173.941 176.094 -0.018 0.000 1.014 35 V CA -1.805 60.483 62.300 -0.021 0.000 0.826 35 V CB 1.390 33.199 31.823 -0.025 0.000 1.009 35 V HN 0.557 nan 8.190 nan 0.000 0.431 36 P HA 0.128 nan 4.420 nan 0.000 0.261 36 P C -0.611 176.681 177.300 -0.013 0.000 1.203 36 P CA 0.484 63.576 63.100 -0.013 0.000 0.767 36 P CB 1.051 32.744 31.700 -0.012 0.000 0.785 37 V N 2.261 122.168 119.914 -0.011 0.000 3.001 37 V HA 0.374 4.494 4.120 0.000 0.000 0.314 37 V C 0.699 176.791 176.094 -0.003 0.000 1.099 37 V CA -0.965 61.328 62.300 -0.010 0.000 0.989 37 V CB 1.869 33.684 31.823 -0.013 0.000 1.040 37 V HN 0.559 nan 8.190 nan 0.000 0.434 38 S N 2.153 117.854 115.700 0.002 0.000 2.560 38 S HA 0.160 4.630 4.470 0.000 0.000 0.284 38 S C -1.389 173.221 174.600 0.016 0.000 1.327 38 S CA -0.448 57.758 58.200 0.010 0.000 1.055 38 S CB 0.931 64.143 63.200 0.020 0.000 0.868 38 S HN 0.631 nan 8.310 nan 0.000 0.506 39 P HA -0.005 nan 4.420 nan 0.000 0.217 39 P C -0.198 177.123 177.300 0.036 0.000 1.150 39 P CA 0.792 63.905 63.100 0.021 0.000 0.832 39 P CB 0.061 31.771 31.700 0.018 0.000 0.787 40 E N -0.545 119.688 120.200 0.055 0.000 2.081 40 E HA 0.177 4.527 4.350 0.000 0.000 0.270 40 E C 0.569 177.224 176.600 0.091 0.000 1.180 40 E CA 0.527 56.983 56.400 0.094 0.000 0.926 40 E CB 0.543 30.345 29.700 0.169 0.000 1.035 40 E HN 0.059 nan 8.360 nan 0.000 0.418 41 M N 0.691 120.329 119.600 0.064 0.000 1.372 41 M HA -0.089 4.391 4.480 0.000 0.000 0.188 41 M C 0.273 176.591 176.300 0.030 0.000 0.855 41 M CA 0.196 55.529 55.300 0.054 0.000 0.726 41 M CB -0.209 32.421 32.600 0.050 0.000 1.745 41 M HN 0.441 nan 8.290 nan 0.000 0.697 42 R N 1.410 121.923 120.500 0.021 0.000 3.358 42 R HA -0.130 4.210 4.340 0.000 0.000 0.248 42 R C -0.944 175.361 176.300 0.009 0.000 0.981 42 R CA 0.787 56.895 56.100 0.012 0.000 0.662 42 R CB -1.550 28.756 30.300 0.011 0.000 1.037 42 R HN 0.486 nan 8.270 nan 0.000 0.460 43 V N -0.995 118.923 119.914 0.006 0.000 2.334 43 V HA 0.522 4.642 4.120 0.000 0.000 0.267 43 V C 0.887 176.977 176.094 -0.008 0.000 1.040 43 V CA -0.649 61.651 62.300 0.001 0.000 0.866 43 V CB 1.483 33.304 31.823 -0.004 0.000 1.019 43 V HN 0.045 nan 8.190 nan 0.000 0.468 44 V N 4.531 124.442 119.914 -0.005 0.000 4.251 44 V HA 0.455 4.575 4.120 0.000 0.000 0.277 44 V C 0.419 176.508 176.094 -0.009 0.000 1.292 44 V CA -0.784 61.512 62.300 -0.007 0.000 0.841 44 V CB 1.556 33.377 31.823 -0.004 0.000 1.273 44 V HN 0.589 nan 8.190 nan 0.000 0.441 45 V N 2.102 122.011 119.914 -0.008 0.000 2.353 45 V HA 0.280 4.400 4.120 0.000 0.000 0.264 45 V C -0.245 175.846 176.094 -0.005 0.000 1.049 45 V CA -0.272 62.024 62.300 -0.008 0.000 0.896 45 V CB 0.529 32.347 31.823 -0.008 0.000 1.025 45 V HN 0.839 nan 8.190 nan 0.000 0.475 46 E N 5.820 126.017 120.200 -0.004 0.000 2.400 46 E HA 0.583 4.933 4.350 0.000 0.000 0.232 46 E C -0.119 176.480 176.600 -0.001 0.000 0.988 46 E CA -0.293 56.106 56.400 -0.001 0.000 0.823 46 E CB 1.083 30.784 29.700 0.002 0.000 1.246 46 E HN 0.821 nan 8.360 nan 0.000 0.441 47 E N -0.041 120.158 120.200 -0.002 0.000 6.131 47 E HA -0.104 4.246 4.350 0.000 0.000 0.543 47 E C 0.348 176.946 176.600 -0.003 0.000 1.387 47 E CA 0.146 56.545 56.400 -0.002 0.000 2.998 47 E CB -1.267 28.433 29.700 -0.001 0.000 0.885 47 E HN 0.505 nan 8.360 nan 0.000 0.280 48 G N 0.354 109.152 108.800 -0.003 0.000 3.186 48 G HA2 0.319 4.279 3.960 0.000 0.000 0.214 48 G HA3 0.319 4.279 3.960 0.000 0.000 0.214 48 G C 0.220 175.117 174.900 -0.005 0.000 1.222 48 G CA 1.049 46.147 45.100 -0.004 0.000 0.921 48 G HN 0.605 nan 8.290 nan 0.000 0.504 49 V N -4.428 115.483 119.914 -0.005 0.000 3.226 49 V HA 0.750 4.870 4.120 0.000 0.000 0.304 49 V C -0.854 175.235 176.094 -0.009 0.000 1.336 49 V CA -1.217 61.079 62.300 -0.007 0.000 1.066 49 V CB 1.939 33.759 31.823 -0.005 0.000 1.087 49 V HN -0.150 nan 8.190 nan 0.000 0.451 50 V N 1.650 121.556 119.914 -0.012 0.000 2.459 50 V HA 0.720 4.840 4.120 0.000 0.000 0.295 50 V C -0.000 176.083 176.094 -0.017 0.000 1.029 50 V CA -0.480 61.811 62.300 -0.015 0.000 0.874 50 V CB 1.471 33.281 31.823 -0.021 0.000 0.985 50 V HN 1.030 nan 8.190 nan 0.000 0.438 51 R N 2.725 123.215 120.500 -0.016 0.000 2.795 51 R HA 0.842 5.182 4.340 0.000 0.000 0.275 51 R C -1.970 174.313 176.300 -0.029 0.000 0.981 51 R CA -0.447 55.643 56.100 -0.016 0.000 0.917 51 R CB 2.447 32.748 30.300 0.001 0.000 1.202 51 R HN 0.526 nan 8.270 nan 0.000 0.469 52 V N 2.430 122.312 119.914 -0.054 0.000 2.604 52 V HA 0.483 4.603 4.120 0.000 0.000 0.305 52 V C -0.584 175.486 176.094 -0.040 0.000 1.043 52 V CA -0.806 61.432 62.300 -0.103 0.000 0.888 52 V CB 1.882 33.565 31.823 -0.234 0.000 0.995 52 V HN 0.667 nan 8.190 nan 0.000 0.429 53 E N 3.290 123.518 120.200 0.046 0.000 2.263 53 E HA 0.444 4.794 4.350 0.000 0.000 0.268 53 E C -0.854 175.895 176.600 0.248 0.000 0.884 53 E CA -0.712 55.805 56.400 0.196 0.000 0.766 53 E CB 2.419 32.175 29.700 0.095 0.000 1.196 53 E HN 0.854 nan 8.360 nan 0.000 0.416 54 R N 2.734 123.448 120.500 0.356 0.000 2.573 54 R HA 0.645 4.985 4.340 0.000 0.000 0.272 54 R C -2.065 174.232 176.300 -0.005 0.000 1.009 54 R CA -1.145 55.055 56.100 0.166 0.000 1.059 54 R CB 0.872 31.245 30.300 0.122 0.000 1.112 54 R HN 0.129 nan 8.270 nan 0.000 0.517 55 P HA 0.030 nan 4.420 nan 0.000 0.207 55 P C -0.319 176.866 177.300 -0.190 0.000 1.109 55 P CA 0.064 63.077 63.100 -0.146 0.000 0.736 55 P CB -0.491 31.097 31.700 -0.186 0.000 0.912 56 S N -0.148 115.371 115.700 -0.302 0.000 2.527 56 S HA -0.115 4.355 4.470 0.000 0.000 0.274 56 S C 0.024 174.546 174.600 -0.129 0.000 1.349 56 S CA 0.440 58.508 58.200 -0.219 0.000 1.011 56 S CB -0.896 62.140 63.200 -0.273 0.000 0.837 56 S HN 0.155 nan 8.310 nan 0.000 0.524 57 D N 0.689 121.055 120.400 -0.057 0.000 2.755 57 D HA 0.237 4.877 4.640 0.000 0.000 0.257 57 D C -0.237 176.078 176.300 0.024 0.000 1.291 57 D CA -0.195 53.790 54.000 -0.024 0.000 0.836 57 D CB 0.252 41.031 40.800 -0.035 0.000 1.059 57 D HN 0.605 nan 8.370 nan 0.000 0.486 58 E N 0.047 120.296 120.200 0.082 0.000 2.373 58 E HA 0.205 4.555 4.350 0.000 0.000 0.263 58 E C 1.165 177.826 176.600 0.101 0.000 1.073 58 E CA -0.467 56.002 56.400 0.114 0.000 0.894 58 E CB 1.472 31.296 29.700 0.206 0.000 1.008 58 E HN 0.043 nan 8.360 nan 0.000 0.420 59 R N 1.813 122.345 120.500 0.053 0.000 2.096 59 R HA -0.213 4.127 4.340 0.000 0.000 0.240 59 R C 1.993 178.301 176.300 0.013 0.000 1.139 59 R CA 1.926 58.043 56.100 0.028 0.000 0.952 59 R CB 0.025 30.333 30.300 0.013 0.000 0.854 59 R HN 0.479 nan 8.270 nan 0.000 0.436 60 R N -1.616 118.870 120.500 -0.022 0.000 2.127 60 R HA -0.173 4.167 4.340 0.000 0.000 0.238 60 R C 1.975 178.173 176.300 -0.170 0.000 1.134 60 R CA 1.928 57.957 56.100 -0.118 0.000 0.975 60 R CB -0.466 29.721 30.300 -0.189 0.000 0.865 60 R HN 0.509 nan 8.270 nan 0.000 0.447 61 H N 0.223 119.303 119.070 0.018 0.000 2.399 61 H HA 0.137 4.693 4.556 0.000 0.000 0.300 61 H C 1.717 177.070 175.328 0.040 0.000 1.048 61 H CA 0.640 56.706 56.048 0.030 0.000 1.370 61 H CB 0.244 30.017 29.762 0.018 0.000 1.428 61 H HN -0.003 nan 8.280 nan 0.000 0.534 62 K N 0.321 120.796 120.400 0.124 0.000 2.286 62 K HA -0.121 4.199 4.320 0.000 0.000 0.203 62 K C 1.787 178.435 176.600 0.080 0.000 1.045 62 K CA 1.405 57.729 56.287 0.062 0.000 0.935 62 K CB 0.089 32.606 32.500 0.028 0.000 0.737 62 K HN 0.175 nan 8.250 nan 0.000 0.460 63 S N 0.750 116.489 115.700 0.064 0.000 2.398 63 S HA 0.061 4.531 4.470 0.000 0.000 0.220 63 S C 1.858 176.492 174.600 0.057 0.000 1.046 63 S CA 0.248 58.475 58.200 0.046 0.000 0.953 63 S CB -0.046 63.161 63.200 0.011 0.000 0.856 63 S HN 0.140 nan 8.310 nan 0.000 0.506 64 L N 1.321 122.572 121.223 0.047 0.000 1.956 64 L HA -0.128 4.212 4.340 0.000 0.000 0.216 64 L C 1.481 178.400 176.870 0.082 0.000 1.073 64 L CA 1.132 55.999 54.840 0.045 0.000 0.762 64 L CB -0.766 41.309 42.059 0.026 0.000 0.889 64 L HN 0.441 nan 8.230 nan 0.000 0.433 65 H N 0.159 119.255 119.070 0.043 0.000 3.167 65 H HA -0.009 4.547 4.556 0.000 0.000 0.306 65 H C 0.945 176.287 175.328 0.023 0.000 0.965 65 H CA 1.373 57.444 56.048 0.038 0.000 1.408 65 H CB 0.585 30.377 29.762 0.050 0.000 1.406 65 H HN 0.458 nan 8.280 nan 0.000 0.576 66 G N 4.288 113.076 108.800 -0.019 0.000 2.850 66 G HA2 -0.342 3.618 3.960 0.000 0.000 0.207 66 G HA3 -0.342 3.618 3.960 0.000 0.000 0.207 66 G C 1.182 176.084 174.900 0.004 0.000 1.302 66 G CA 0.308 45.440 45.100 0.053 0.000 0.832 66 G HN 0.601 nan 8.290 nan 0.000 0.543 67 L N 1.649 122.880 121.223 0.012 0.000 1.990 67 L HA 0.079 4.419 4.340 0.000 0.000 0.213 67 L C 2.828 179.682 176.870 -0.027 0.000 1.072 67 L CA 3.768 58.606 54.840 -0.004 0.000 0.755 67 L CB -1.156 40.903 42.059 0.000 0.000 0.889 67 L HN 0.456 nan 8.230 nan 0.000 0.432 68 T N -0.554 113.973 114.554 -0.045 0.000 2.674 68 T HA -0.206 4.144 4.350 0.000 0.000 0.265 68 T C 1.916 176.564 174.700 -0.087 0.000 1.039 68 T CA 1.574 63.635 62.100 -0.066 0.000 1.150 68 T CB -0.265 68.554 68.868 -0.082 0.000 0.864 68 T HN 0.307 nan 8.240 nan 0.000 0.427 69 R N 0.376 120.796 120.500 -0.134 0.000 2.224 69 R HA -0.221 4.119 4.340 0.000 0.000 0.251 69 R C 2.602 178.865 176.300 -0.062 0.000 1.123 69 R CA 2.492 58.523 56.100 -0.116 0.000 0.944 69 R CB -0.934 29.308 30.300 -0.096 0.000 0.910 69 R HN 0.457 nan 8.270 nan 0.000 0.440 70 T N 0.905 115.434 114.554 -0.043 0.000 2.643 70 T HA -0.083 4.267 4.350 0.000 0.000 0.256 70 T C 1.748 176.430 174.700 -0.031 0.000 1.061 70 T CA 0.792 62.875 62.100 -0.029 0.000 1.163 70 T CB -0.463 68.394 68.868 -0.018 0.000 0.865 70 T HN 0.006 nan 8.240 nan 0.000 0.407 71 L N 0.991 122.196 121.223 -0.030 0.000 2.119 71 L HA -0.209 4.131 4.340 0.000 0.000 0.226 71 L C 2.321 179.172 176.870 -0.033 0.000 1.093 71 L CA 1.614 56.436 54.840 -0.029 0.000 0.806 71 L CB -1.002 41.040 42.059 -0.028 0.000 0.902 71 L HN 0.376 nan 8.230 nan 0.000 0.444 72 I N -1.987 118.561 120.570 -0.037 0.000 2.193 72 I HA -0.251 3.919 4.170 0.000 0.000 0.240 72 I C 2.567 178.663 176.117 -0.035 0.000 1.084 72 I CA 1.024 62.302 61.300 -0.037 0.000 1.365 72 I CB -0.783 37.192 38.000 -0.041 0.000 1.064 72 I HN 0.260 nan 8.210 nan 0.000 0.410 73 A N 1.584 124.383 122.820 -0.035 0.000 1.940 73 A HA -0.291 4.029 4.320 0.000 0.000 0.221 73 A C 2.059 179.625 177.584 -0.030 0.000 1.190 73 A CA 2.402 54.422 52.037 -0.030 0.000 0.647 73 A CB -0.984 18.000 19.000 -0.026 0.000 0.821 73 A HN 0.512 nan 8.150 nan 0.000 0.457 74 N N -0.218 118.463 118.700 -0.031 0.000 2.244 74 N HA -0.060 4.680 4.740 0.000 0.000 0.183 74 N C 1.828 177.313 175.510 -0.042 0.000 1.016 74 N CA 1.318 54.347 53.050 -0.034 0.000 0.866 74 N CB -0.338 38.130 38.487 -0.032 0.000 0.980 74 N HN 0.546 nan 8.380 nan 0.000 0.430 75 A N 0.635 123.430 122.820 -0.041 0.000 1.970 75 A HA 0.032 4.352 4.320 0.000 0.000 0.216 75 A C 2.485 180.040 177.584 -0.048 0.000 1.170 75 A CA 0.528 52.537 52.037 -0.046 0.000 0.645 75 A CB -0.421 18.555 19.000 -0.041 0.000 0.816 75 A HN 0.036 nan 8.150 nan 0.000 0.447 76 V N 0.918 120.808 119.914 -0.040 0.000 2.216 76 V HA -0.299 3.821 4.120 0.000 0.000 0.243 76 V C 2.321 178.391 176.094 -0.040 0.000 1.044 76 V CA 2.411 64.689 62.300 -0.036 0.000 0.995 76 V CB -0.734 31.071 31.823 -0.029 0.000 0.633 76 V HN 0.621 nan 8.190 nan 0.000 0.446 77 K N 0.517 120.895 120.400 -0.036 0.000 2.362 77 K HA -0.132 4.188 4.320 0.000 0.000 0.202 77 K C 2.006 178.571 176.600 -0.058 0.000 1.045 77 K CA 1.247 57.512 56.287 -0.037 0.000 0.936 77 K CB -0.619 31.865 32.500 -0.028 0.000 0.747 77 K HN 0.583 nan 8.250 nan 0.000 0.467 78 G N 1.763 110.522 108.800 -0.069 0.000 2.505 78 G HA2 -0.222 3.738 3.960 0.000 0.000 0.214 78 G HA3 -0.222 3.738 3.960 0.000 0.000 0.214 78 G C 1.539 176.359 174.900 -0.132 0.000 1.237 78 G CA 1.028 46.067 45.100 -0.101 0.000 0.802 78 G HN 0.248 nan 8.290 nan 0.000 0.549 79 V N -1.548 118.306 119.914 -0.101 0.000 3.444 79 V HA 0.235 4.355 4.120 0.000 0.000 0.271 79 V C 1.112 177.157 176.094 -0.082 0.000 1.188 79 V CA 1.191 63.432 62.300 -0.099 0.000 1.168 79 V CB -0.070 31.712 31.823 -0.068 0.000 0.810 79 V HN 0.094 nan 8.190 nan 0.000 0.500 80 S N 1.476 117.133 115.700 -0.072 0.000 2.497 80 S HA 0.380 4.850 4.470 0.000 0.000 0.193 80 S C -0.198 174.381 174.600 -0.035 0.000 1.360 80 S CA -0.436 57.738 58.200 -0.043 0.000 1.204 80 S CB -0.609 62.575 63.200 -0.027 0.000 1.171 80 S HN 0.844 nan 8.310 nan 0.000 0.502 81 E N 0.320 120.489 120.200 -0.051 0.000 2.613 81 E HA -0.168 4.182 4.350 0.000 0.000 0.161 81 E C 0.384 176.988 176.600 0.006 0.000 1.664 81 E CA 0.404 56.816 56.400 0.020 0.000 0.661 81 E CB -1.385 28.370 29.700 0.092 0.000 1.098 81 E HN 0.624 nan 8.360 nan 0.000 0.364 82 G N 0.627 109.346 108.800 -0.136 0.000 4.867 82 G HA2 0.328 4.288 3.960 0.000 0.000 0.258 82 G HA3 0.328 4.288 3.960 0.000 0.000 0.258 82 G C 0.181 175.032 174.900 -0.082 0.000 0.999 82 G CA -0.555 44.498 45.100 -0.078 0.000 0.797 82 G HN 0.222 nan 8.290 nan 0.000 0.505 83 Y N 1.914 122.196 120.300 -0.031 0.000 2.783 83 Y HA 0.302 4.852 4.550 0.000 0.000 0.196 83 Y C 1.903 177.780 175.900 -0.038 0.000 0.868 83 Y CA 0.840 58.917 58.100 -0.038 0.000 0.862 83 Y CB -0.971 37.467 38.460 -0.036 0.000 1.022 83 Y HN 0.719 nan 8.280 nan 0.000 0.556 84 S N -0.430 115.387 115.700 0.194 0.000 3.983 84 S HA -0.214 4.256 4.470 0.000 0.000 0.638 84 S C -0.485 174.135 174.600 0.033 0.000 1.663 84 S CA 0.117 58.361 58.200 0.073 0.000 1.838 84 S CB -1.286 61.941 63.200 0.043 0.000 0.328 84 S HN 1.280 nan 8.310 nan 0.000 1.784 85 K N 0.259 120.656 120.400 -0.004 0.000 6.265 85 K HA -0.111 4.209 4.320 0.000 0.000 0.828 85 K C -0.957 175.650 176.600 0.011 0.000 2.300 85 K CA 1.116 57.381 56.287 -0.035 0.000 1.674 85 K CB -1.346 31.127 32.500 -0.044 0.000 2.471 85 K HN 1.344 nan 8.250 nan 0.000 0.229 86 E N 5.436 125.647 120.200 0.019 0.000 2.343 86 E HA 0.593 4.943 4.350 0.000 0.000 0.278 86 E C -1.044 175.637 176.600 0.136 0.000 0.910 86 E CA -0.972 55.471 56.400 0.072 0.000 0.757 86 E CB 1.631 31.362 29.700 0.051 0.000 1.218 86 E HN 0.378 nan 8.360 nan 0.000 0.435 87 L N 1.818 123.132 121.223 0.152 0.000 2.370 87 L HA 0.487 4.827 4.340 0.000 0.000 0.266 87 L C 0.178 177.136 176.870 0.147 0.000 1.002 87 L CA -0.938 54.018 54.840 0.193 0.000 0.818 87 L CB 1.468 43.644 42.059 0.195 0.000 1.325 87 L HN 0.394 nan 8.230 nan 0.000 0.418 88 L N 1.530 122.854 121.223 0.169 0.000 2.719 88 L HA 0.576 4.916 4.340 0.000 0.000 0.182 88 L C 0.137 177.088 176.870 0.136 0.000 1.940 88 L CA -0.088 54.828 54.840 0.127 0.000 2.839 88 L CB 0.662 42.784 42.059 0.105 0.000 2.949 88 L HN 0.723 nan 8.230 nan 0.000 0.669 89 I N -3.709 116.939 120.570 0.130 0.000 3.266 89 I HA 0.586 4.756 4.170 0.000 0.000 0.328 89 I C -1.417 174.758 176.117 0.096 0.000 1.404 89 I CA -1.083 60.319 61.300 0.169 0.000 1.007 89 I CB 0.532 38.619 38.000 0.145 0.000 1.170 89 I HN 0.286 nan 8.210 nan 0.000 0.425 90 K N -0.402 120.042 120.400 0.072 0.000 3.730 90 K HA 0.541 4.861 4.320 0.000 0.000 0.477 90 K C -0.386 176.094 176.600 -0.199 0.000 1.205 90 K CA 0.423 56.675 56.287 -0.057 0.000 0.976 90 K CB 0.337 32.769 32.500 -0.113 0.000 1.212 90 K HN 1.940 nan 8.250 nan 0.000 0.462 91 G N 1.012 109.654 108.800 -0.263 0.000 2.055 91 G HA2 0.007 3.967 3.960 0.000 0.000 0.160 91 G HA3 0.007 3.967 3.960 0.000 0.000 0.160 91 G C -0.207 174.488 174.900 -0.342 0.000 1.087 91 G CA -0.110 44.731 45.100 -0.431 0.000 1.269 91 G HN 0.461 nan 8.290 nan 0.000 0.461 92 I N 0.287 120.581 120.570 -0.461 0.000 4.787 92 I HA 0.590 4.760 4.170 0.000 0.000 0.181 92 I C 2.275 178.358 176.117 -0.057 0.000 1.094 92 I CA -0.084 61.104 61.300 -0.187 0.000 1.670 92 I CB 0.063 37.996 38.000 -0.112 0.000 1.325 92 I HN 0.661 nan 8.210 nan 0.000 0.439 93 G N 0.381 109.222 108.800 0.067 0.000 2.842 93 G HA2 -0.101 3.859 3.960 0.000 0.000 0.203 93 G HA3 -0.101 3.859 3.960 0.000 0.000 0.203 93 G C 0.017 175.055 174.900 0.231 0.000 1.172 93 G CA 0.238 45.412 45.100 0.124 0.000 0.843 93 G HN 0.193 nan 8.290 nan 0.000 0.516 94 Y N 0.918 121.194 120.300 -0.040 0.000 2.511 94 Y HA 0.377 4.927 4.550 -0.000 0.000 0.332 94 Y C 1.233 177.109 175.900 -0.040 0.000 1.177 94 Y CA -1.013 57.056 58.100 -0.052 0.000 1.422 94 Y CB 0.333 38.763 38.460 -0.050 0.000 1.271 94 Y HN 0.507 nan 8.280 nan 0.000 0.550 95 R N 0.589 121.134 120.500 0.074 0.000 2.832 95 R HA 0.861 5.201 4.340 0.000 0.000 0.283 95 R C -2.135 174.153 176.300 -0.020 0.000 0.998 95 R CA -1.139 54.980 56.100 0.031 0.000 0.843 95 R CB 0.748 31.064 30.300 0.028 0.000 1.332 95 R HN 0.579 nan 8.270 nan 0.000 0.490 96 A N 0.868 123.677 122.820 -0.019 0.000 2.414 96 A HA 0.754 5.074 4.320 0.000 0.000 0.306 96 A C -0.911 176.652 177.584 -0.036 0.000 1.054 96 A CA -0.927 51.085 52.037 -0.042 0.000 0.724 96 A CB 1.741 20.719 19.000 -0.037 0.000 1.267 96 A HN 0.596 nan 8.150 nan 0.000 0.418 97 R N 2.277 122.745 120.500 -0.053 0.000 2.547 97 R HA 0.217 4.557 4.340 0.000 0.000 0.280 97 R C -1.118 175.156 176.300 -0.044 0.000 1.630 97 R CA -0.882 55.194 56.100 -0.040 0.000 1.470 97 R CB 1.001 31.278 30.300 -0.039 0.000 1.178 97 R HN 0.653 nan 8.270 nan 0.000 0.591 98 L N 2.264 123.469 121.223 -0.030 0.000 2.693 98 L HA -0.113 4.227 4.340 0.000 0.000 0.292 98 L C -0.097 176.765 176.870 -0.012 0.000 1.243 98 L CA 1.175 56.006 54.840 -0.016 0.000 0.903 98 L CB 0.538 42.606 42.059 0.015 0.000 1.160 98 L HN 0.271 nan 8.230 nan 0.000 0.496 99 V N 5.845 125.753 119.914 -0.009 0.000 2.467 99 V HA 0.613 4.733 4.120 0.000 0.000 0.260 99 V C 0.582 176.684 176.094 0.013 0.000 0.963 99 V CA 0.325 62.623 62.300 -0.003 0.000 0.856 99 V CB 0.211 32.024 31.823 -0.016 0.000 1.087 99 V HN 1.266 nan 8.190 nan 0.000 0.467 100 G N 3.627 112.441 108.800 0.024 0.000 2.512 100 G HA2 -0.246 3.714 3.960 0.000 0.000 0.240 100 G HA3 -0.246 3.714 3.960 0.000 0.000 0.240 100 G C 0.569 175.505 174.900 0.060 0.000 1.246 100 G CA 0.367 45.489 45.100 0.036 0.000 0.919 100 G HN 0.499 nan 8.290 nan 0.000 0.577 101 R N 0.861 121.408 120.500 0.078 0.000 2.316 101 R HA 0.377 4.717 4.340 0.000 0.000 0.202 101 R C 1.446 177.871 176.300 0.207 0.000 1.029 101 R CA 0.924 57.103 56.100 0.131 0.000 1.018 101 R CB -0.277 30.091 30.300 0.112 0.000 0.888 101 R HN 0.858 nan 8.270 nan 0.000 0.471 102 A N 1.202 124.087 122.820 0.109 0.000 2.295 102 A HA 0.536 4.856 4.320 0.000 0.000 0.318 102 A C -0.230 177.308 177.584 -0.077 0.000 1.134 102 A CA -0.702 51.356 52.037 0.036 0.000 0.827 102 A CB 0.647 19.653 19.000 0.010 0.000 1.136 102 A HN 0.299 nan 8.150 nan 0.000 0.493 103 L N -0.594 120.462 121.223 -0.279 0.000 2.319 103 L HA 0.848 5.188 4.340 0.000 0.000 0.267 103 L C -0.311 176.425 176.870 -0.223 0.000 1.011 103 L CA -0.551 54.131 54.840 -0.264 0.000 0.818 103 L CB 2.021 43.849 42.059 -0.384 0.000 1.316 103 L HN 0.750 nan 8.230 nan 0.000 0.432 104 E N 3.984 124.088 120.200 -0.159 0.000 2.914 104 E HA 0.233 4.583 4.350 0.000 0.000 0.246 104 E C -1.319 175.204 176.600 -0.129 0.000 1.146 104 E CA -0.747 55.572 56.400 -0.135 0.000 0.803 104 E CB 0.928 30.563 29.700 -0.108 0.000 1.409 104 E HN 0.669 nan 8.360 nan 0.000 0.392 105 L N 1.830 122.968 121.223 -0.141 0.000 2.410 105 L HA 0.359 4.699 4.340 0.000 0.000 0.273 105 L C 0.366 177.134 176.870 -0.169 0.000 1.152 105 L CA -0.173 54.582 54.840 -0.141 0.000 0.855 105 L CB -0.291 41.681 42.059 -0.146 0.000 1.129 105 L HN 0.356 nan 8.230 nan 0.000 0.463 106 T N 0.041 114.491 114.554 -0.174 0.000 2.756 106 T HA 0.586 4.936 4.350 0.000 0.000 0.290 106 T C 0.264 174.741 174.700 -0.372 0.000 0.985 106 T CA -0.554 61.423 62.100 -0.206 0.000 0.955 106 T CB 1.218 70.013 68.868 -0.122 0.000 0.930 106 T HN 0.669 nan 8.240 nan 0.000 0.451 107 V N 0.123 119.664 119.914 -0.621 0.000 2.724 107 V HA 0.748 4.868 4.120 0.000 0.000 0.341 107 V C 1.173 176.510 176.094 -1.260 0.000 1.254 107 V CA -0.301 61.200 62.300 -1.332 0.000 1.261 107 V CB -0.358 30.746 31.823 -1.198 0.000 1.445 107 V HN 1.415 nan 8.190 nan 0.000 0.652 108 G N -0.021 108.450 108.800 -0.548 0.000 2.176 108 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 108 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 108 G C -0.233 174.681 174.900 0.023 0.000 0.979 108 G CA 0.187 45.218 45.100 -0.114 0.000 0.641 108 G HN 0.474 nan 8.290 nan 0.000 0.530 109 F N 1.101 121.004 119.950 -0.077 0.000 2.375 109 F HA 0.605 5.132 4.527 -0.000 0.000 0.313 109 F C 1.747 177.552 175.800 0.008 0.000 1.176 109 F CA -0.479 57.504 58.000 -0.027 0.000 1.142 109 F CB 1.039 40.019 39.000 -0.033 0.000 1.275 109 F HN -0.054 nan 8.300 nan 0.000 0.544 110 S N -1.146 114.697 115.700 0.238 0.000 2.603 110 S HA -0.015 4.455 4.470 0.000 0.000 0.220 110 S C -0.205 174.520 174.600 0.209 0.000 0.967 110 S CA 0.447 58.739 58.200 0.154 0.000 0.920 110 S CB -0.706 62.546 63.200 0.087 0.000 0.773 110 S HN 0.551 nan 8.310 nan 0.000 0.529 111 H N 0.769 119.899 119.070 0.100 0.000 2.980 111 H HA 0.459 5.015 4.556 -0.000 0.000 0.367 111 H C -2.961 172.418 175.328 0.086 0.000 1.206 111 H CA -1.680 54.407 56.048 0.066 0.000 1.126 111 H CB 1.595 31.376 29.762 0.032 0.000 1.838 111 H HN -0.152 nan 8.280 nan 0.000 0.552 112 P HA 0.178 nan 4.420 nan 0.000 0.285 112 P C -0.940 176.228 177.300 -0.221 0.000 1.259 112 P CA -0.478 62.452 63.100 -0.285 0.000 0.794 112 P CB 1.512 33.023 31.700 -0.314 0.000 0.940 113 V N 4.124 123.998 119.914 -0.067 0.000 2.368 113 V HA 0.090 4.210 4.120 0.000 0.000 0.266 113 V C 0.577 176.637 176.094 -0.056 0.000 1.045 113 V CA -0.554 61.746 62.300 0.001 0.000 0.899 113 V CB 1.308 33.167 31.823 0.060 0.000 1.006 113 V HN 0.268 nan 8.190 nan 0.000 0.470 114 V N 6.649 126.539 119.914 -0.039 0.000 2.339 114 V HA 0.176 4.296 4.120 0.000 0.000 0.261 114 V C 0.264 176.325 176.094 -0.055 0.000 1.058 114 V CA -0.316 61.949 62.300 -0.059 0.000 0.897 114 V CB 1.187 32.990 31.823 -0.032 0.000 1.052 114 V HN 0.627 nan 8.190 nan 0.000 0.480 115 V N 5.606 125.449 119.914 -0.118 0.000 2.427 115 V HA 0.162 4.282 4.120 0.000 0.000 0.268 115 V C 0.760 176.809 176.094 -0.074 0.000 1.046 115 V CA -0.313 61.921 62.300 -0.110 0.000 0.970 115 V CB 1.115 32.820 31.823 -0.197 0.000 1.001 115 V HN 0.983 nan 8.190 nan 0.000 0.476 116 E N 8.405 128.629 120.200 0.040 0.000 2.425 116 E HA 0.137 4.487 4.350 0.000 0.000 0.258 116 E C -2.389 174.377 176.600 0.278 0.000 1.151 116 E CA -1.181 55.285 56.400 0.109 0.000 0.958 116 E CB 0.954 30.706 29.700 0.087 0.000 0.968 116 E HN 0.462 nan 8.360 nan 0.000 0.451 117 P HA 0.338 nan 4.420 nan 0.000 0.303 117 P C -2.637 174.731 177.300 0.113 0.000 1.370 117 P CA -1.873 61.396 63.100 0.280 0.000 0.854 117 P CB 1.268 33.102 31.700 0.224 0.000 0.946 118 P HA 0.277 nan 4.420 nan 0.000 0.288 118 P C -0.185 177.110 177.300 -0.008 0.000 1.267 118 P CA -0.465 62.651 63.100 0.026 0.000 0.815 118 P CB 1.222 32.936 31.700 0.023 0.000 0.989 119 E N 1.076 121.275 120.200 -0.001 0.000 2.498 119 E HA 0.233 4.583 4.350 0.000 0.000 0.252 119 E C 0.831 177.416 176.600 -0.025 0.000 1.025 119 E CA 0.826 57.220 56.400 -0.009 0.000 0.938 119 E CB -0.714 28.985 29.700 -0.003 0.000 0.947 119 E HN 0.809 nan 8.360 nan 0.000 0.478 120 G N 4.148 112.928 108.800 -0.033 0.000 2.205 120 G HA2 -0.161 3.799 3.960 0.000 0.000 0.180 120 G HA3 -0.161 3.799 3.960 0.000 0.000 0.180 120 G C 0.003 174.866 174.900 -0.062 0.000 1.004 120 G CA -0.131 44.943 45.100 -0.044 0.000 0.670 120 G HN 0.512 nan 8.290 nan 0.000 0.496 121 I N 1.203 121.720 120.570 -0.088 0.000 2.730 121 I HA 0.592 4.762 4.170 0.000 0.000 0.298 121 I C -0.457 175.530 176.117 -0.216 0.000 1.089 121 I CA -0.857 60.348 61.300 -0.159 0.000 1.041 121 I CB 2.598 40.459 38.000 -0.230 0.000 1.235 121 I HN 0.060 nan 8.210 nan 0.000 0.423 122 T N 3.356 117.766 114.554 -0.239 0.000 2.886 122 T HA 0.546 4.896 4.350 0.000 0.000 0.292 122 T C -0.758 173.778 174.700 -0.273 0.000 1.012 122 T CA -0.545 61.435 62.100 -0.199 0.000 0.982 122 T CB 1.367 70.212 68.868 -0.040 0.000 1.018 122 T HN 0.132 nan 8.240 nan 0.000 0.451 123 F N 2.183 122.148 119.950 0.025 0.000 2.405 123 F HA 0.369 4.896 4.527 0.000 0.000 0.355 123 F C 0.967 176.770 175.800 0.004 0.000 1.121 123 F CA -0.756 57.255 58.000 0.018 0.000 1.112 123 F CB 1.056 40.067 39.000 0.017 0.000 1.126 123 F HN 0.368 nan 8.300 nan 0.000 0.481 124 E N 3.658 123.965 120.200 0.178 0.000 2.151 124 E HA 0.341 4.691 4.350 0.000 0.000 0.275 124 E C -0.887 175.766 176.600 0.089 0.000 0.936 124 E CA -0.556 55.897 56.400 0.088 0.000 0.777 124 E CB 2.585 32.300 29.700 0.025 0.000 1.108 124 E HN 0.272 nan 8.360 nan 0.000 0.401 125 V N 5.063 125.013 119.914 0.060 0.000 2.225 125 V HA 0.113 4.233 4.120 0.000 0.000 0.264 125 V C -1.287 174.821 176.094 0.024 0.000 1.067 125 V CA -1.101 61.223 62.300 0.041 0.000 0.903 125 V CB 0.600 32.438 31.823 0.026 0.000 1.136 125 V HN 0.531 nan 8.190 nan 0.000 0.456 126 P HA -0.055 nan 4.420 nan 0.000 0.213 126 P C 0.367 177.673 177.300 0.010 0.000 1.170 126 P CA 1.325 64.431 63.100 0.011 0.000 0.898 126 P CB 0.653 32.358 31.700 0.009 0.000 0.787 127 E N -1.286 118.923 120.200 0.014 0.000 2.249 127 E HA 0.233 4.583 4.350 0.000 0.000 0.263 127 E C -1.943 174.665 176.600 0.015 0.000 0.950 127 E CA -2.328 54.079 56.400 0.012 0.000 0.827 127 E CB 0.987 30.694 29.700 0.012 0.000 1.220 127 E HN 0.077 nan 8.360 nan 0.000 0.411 128 P HA -0.000 nan 4.420 nan 0.000 0.245 128 P C 0.543 177.854 177.300 0.020 0.000 1.212 128 P CA 0.807 63.914 63.100 0.011 0.000 0.774 128 P CB 0.121 31.826 31.700 0.007 0.000 0.999 129 T N -4.526 110.042 114.554 0.024 0.000 3.170 129 T HA 0.294 4.644 4.350 0.000 0.000 0.288 129 T C 0.484 175.207 174.700 0.039 0.000 0.992 129 T CA -0.456 61.663 62.100 0.033 0.000 0.909 129 T CB 0.475 69.357 68.868 0.023 0.000 1.133 129 T HN -0.040 nan 8.240 nan 0.000 0.530 130 R N 0.518 121.041 120.500 0.038 0.000 2.725 130 R HA 0.749 5.089 4.340 0.000 0.000 0.277 130 R C -2.147 174.185 176.300 0.053 0.000 0.987 130 R CA -0.554 55.575 56.100 0.047 0.000 0.901 130 R CB 2.458 32.779 30.300 0.036 0.000 1.207 130 R HN 0.137 nan 8.270 nan 0.000 0.463 131 V N 3.325 123.282 119.914 0.072 0.000 3.012 131 V HA 0.594 4.714 4.120 0.000 0.000 0.307 131 V C -1.163 174.993 176.094 0.102 0.000 1.166 131 V CA -0.926 61.427 62.300 0.088 0.000 0.974 131 V CB 2.373 34.253 31.823 0.096 0.000 1.040 131 V HN 0.887 nan 8.190 nan 0.000 0.428 132 R N 1.839 122.405 120.500 0.109 0.000 2.651 132 R HA 0.871 5.211 4.340 0.000 0.000 0.278 132 R C -2.296 174.066 176.300 0.104 0.000 1.010 132 R CA -0.660 55.494 56.100 0.090 0.000 0.896 132 R CB 2.198 32.523 30.300 0.042 0.000 1.211 132 R HN 0.373 nan 8.270 nan 0.000 0.456 133 V N 2.363 122.323 119.914 0.078 0.000 2.398 133 V HA 0.434 4.554 4.120 0.000 0.000 0.286 133 V C -0.373 175.717 176.094 -0.006 0.000 1.026 133 V CA -0.632 61.671 62.300 0.005 0.000 0.868 133 V CB 1.733 33.562 31.823 0.009 0.000 0.982 133 V HN 0.908 nan 8.190 nan 0.000 0.443 134 S N 2.936 118.622 115.700 -0.022 0.000 2.472 134 S HA 0.971 5.441 4.470 0.000 0.000 0.303 134 S C 0.250 174.955 174.600 0.174 0.000 1.099 134 S CA -0.272 58.023 58.200 0.160 0.000 1.077 134 S CB 1.918 65.175 63.200 0.096 0.000 1.031 134 S HN 1.306 nan 8.310 nan 0.000 0.487 135 G N 0.725 109.636 108.800 0.184 0.000 2.341 135 G HA2 0.463 4.423 3.960 0.000 0.000 0.299 135 G HA3 0.463 4.423 3.960 0.000 0.000 0.299 135 G C -1.740 173.018 174.900 -0.237 0.000 1.274 135 G CA -0.902 44.166 45.100 -0.053 0.000 0.853 135 G HN 0.685 nan 8.290 nan 0.000 0.493 136 I N 0.763 121.213 120.570 -0.199 0.000 2.692 136 I HA 0.490 4.660 4.170 0.000 0.000 0.285 136 I C -0.235 175.811 176.117 -0.119 0.000 1.191 136 I CA -0.356 60.824 61.300 -0.200 0.000 1.128 136 I CB 1.099 38.985 38.000 -0.191 0.000 1.585 136 I HN 0.447 nan 8.210 nan 0.000 0.558 137 D N 1.864 122.207 120.400 -0.094 0.000 2.430 137 D HA 0.181 4.821 4.640 0.000 0.000 0.101 137 D C 0.961 177.230 176.300 -0.051 0.000 1.480 137 D CA 0.392 54.353 54.000 -0.065 0.000 1.375 137 D CB 0.830 41.597 40.800 -0.054 0.000 2.356 137 D HN 0.295 nan 8.370 nan 0.000 0.215 138 K N -1.032 119.342 120.400 -0.043 0.000 9.481 138 K HA -0.262 4.058 4.320 0.000 0.000 0.437 138 K C 1.411 177.996 176.600 -0.025 0.000 0.958 138 K CA 1.190 57.456 56.287 -0.035 0.000 1.688 138 K CB -1.356 31.124 32.500 -0.033 0.000 0.634 138 K HN 0.123 nan 8.250 nan 0.000 0.958 139 Q N 1.762 121.549 119.800 -0.022 0.000 2.294 139 Q HA -0.210 4.130 4.340 0.000 0.000 0.215 139 Q C 1.508 177.501 176.000 -0.012 0.000 1.000 139 Q CA 2.758 58.552 55.803 -0.014 0.000 0.916 139 Q CB -0.073 28.655 28.738 -0.016 0.000 0.932 139 Q HN 0.419 nan 8.270 nan 0.000 0.420 140 K N -1.668 118.720 120.400 -0.021 0.000 2.225 140 K HA 0.100 4.420 4.320 0.000 0.000 0.204 140 K C 1.951 178.538 176.600 -0.021 0.000 1.047 140 K CA 0.693 56.967 56.287 -0.020 0.000 0.970 140 K CB 0.070 32.551 32.500 -0.032 0.000 0.939 140 K HN 0.087 nan 8.250 nan 0.000 0.472 141 V N 1.100 120.995 119.914 -0.032 0.000 2.220 141 V HA -0.224 3.896 4.120 0.000 0.000 0.246 141 V C 2.326 178.411 176.094 -0.014 0.000 1.049 141 V CA 2.405 64.687 62.300 -0.030 0.000 1.003 141 V CB -0.950 30.855 31.823 -0.031 0.000 0.634 141 V HN 0.633 nan 8.190 nan 0.000 0.444 142 G N -1.424 107.362 108.800 -0.023 0.000 2.517 142 G HA2 -0.334 3.626 3.960 0.000 0.000 0.222 142 G HA3 -0.334 3.626 3.960 0.000 0.000 0.222 142 G C 1.524 176.436 174.900 0.021 0.000 1.109 142 G CA 0.919 46.005 45.100 -0.022 0.000 0.746 142 G HN 0.435 nan 8.290 nan 0.000 0.576 143 Q N 0.232 120.046 119.800 0.023 0.000 1.990 143 Q HA -0.032 4.308 4.340 0.000 0.000 0.200 143 Q C 2.898 178.940 176.000 0.069 0.000 0.980 143 Q CA 1.123 56.952 55.803 0.042 0.000 0.832 143 Q CB -0.804 27.951 28.738 0.028 0.000 0.897 143 Q HN 0.341 nan 8.270 nan 0.000 0.427 144 V N 1.478 121.432 119.914 0.067 0.000 3.330 144 V HA -0.220 3.900 4.120 0.000 0.000 0.273 144 V C 2.136 178.324 176.094 0.156 0.000 1.179 144 V CA 1.038 63.406 62.300 0.113 0.000 1.174 144 V CB -1.462 30.419 31.823 0.096 0.000 0.794 144 V HN 0.286 nan 8.190 nan 0.000 0.527 145 A N 0.930 123.838 122.820 0.148 0.000 1.827 145 A HA -0.113 4.207 4.320 0.000 0.000 0.215 145 A C 2.511 180.234 177.584 0.231 0.000 1.212 145 A CA 2.187 54.373 52.037 0.248 0.000 0.624 145 A CB -1.291 17.875 19.000 0.277 0.000 0.853 145 A HN 0.606 nan 8.150 nan 0.000 0.450 146 A N 0.456 123.390 122.820 0.190 0.000 1.883 146 A HA -0.426 3.894 4.320 0.000 0.000 0.226 146 A C 1.760 179.393 177.584 0.082 0.000 1.512 146 A CA 2.880 54.980 52.037 0.105 0.000 0.738 146 A CB -1.812 17.238 19.000 0.083 0.000 0.848 146 A HN 0.796 nan 8.150 nan 0.000 0.477 147 N N -0.339 118.415 118.700 0.090 0.000 2.122 147 N HA -0.258 4.482 4.740 0.000 0.000 0.199 147 N C 1.559 177.115 175.510 0.078 0.000 1.007 147 N CA 1.957 55.059 53.050 0.086 0.000 0.892 147 N CB -0.477 38.078 38.487 0.113 0.000 1.050 147 N HN 0.567 nan 8.380 nan 0.000 0.468 148 I N 1.120 121.753 120.570 0.105 0.000 2.201 148 I HA -0.145 4.025 4.170 0.000 0.000 0.233 148 I C 2.544 178.677 176.117 0.028 0.000 1.067 148 I CA 1.177 62.519 61.300 0.071 0.000 1.354 148 I CB -1.502 36.568 38.000 0.117 0.000 1.108 148 I HN 0.219 nan 8.210 nan 0.000 0.411 149 R N 2.507 123.025 120.500 0.030 0.000 2.185 149 R HA -0.156 4.184 4.340 0.000 0.000 0.247 149 R C 2.128 178.372 176.300 -0.092 0.000 1.159 149 R CA 1.839 57.891 56.100 -0.079 0.000 0.988 149 R CB -0.949 29.208 30.300 -0.239 0.000 0.871 149 R HN 0.314 nan 8.270 nan 0.000 0.458 150 A N 2.090 124.886 122.820 -0.040 0.000 1.892 150 A HA -0.160 4.160 4.320 0.000 0.000 0.218 150 A C 2.151 179.733 177.584 -0.003 0.000 1.188 150 A CA 1.793 53.816 52.037 -0.023 0.000 0.631 150 A CB -0.519 18.486 19.000 0.008 0.000 0.822 150 A HN 0.353 nan 8.150 nan 0.000 0.447 151 I N -1.194 119.380 120.570 0.007 0.000 2.091 151 I HA -0.206 3.964 4.170 0.000 0.000 0.240 151 I C 1.675 177.780 176.117 -0.020 0.000 1.046 151 I CA 1.622 62.946 61.300 0.039 0.000 1.306 151 I CB -1.489 36.496 38.000 -0.024 0.000 1.018 151 I HN 0.242 nan 8.210 nan 0.000 0.404 152 R N 0.427 120.858 120.500 -0.116 0.000 3.055 152 R HA 0.424 4.764 4.340 0.000 0.000 0.231 152 R C 0.712 176.940 176.300 -0.120 0.000 1.443 152 R CA -0.513 55.509 56.100 -0.130 0.000 1.063 152 R CB 0.829 31.024 30.300 -0.176 0.000 1.514 152 R HN 0.159 nan 8.270 nan 0.000 0.510 153 K N -1.224 119.098 120.400 -0.129 0.000 2.367 153 K HA 0.566 4.886 4.320 0.000 0.000 0.314 153 K C -2.201 174.207 176.600 -0.319 0.000 0.977 153 K CA -0.216 55.959 56.287 -0.188 0.000 0.829 153 K CB 0.080 32.520 32.500 -0.101 0.000 3.516 153 K HN 0.490 nan 8.250 nan 0.000 1.221 154 P HA 0.139 nan 4.420 nan 0.000 0.535 154 P C 0.290 177.529 177.300 -0.101 0.000 0.529 154 P CA 0.891 63.872 63.100 -0.197 0.000 2.509 154 P CB -0.286 31.219 31.700 -0.325 0.000 1.141 155 S N 0.260 115.874 115.700 -0.144 0.000 2.876 155 S HA 0.009 4.479 4.470 0.000 0.000 0.257 155 S C 0.901 175.514 174.600 0.022 0.000 1.006 155 S CA 0.469 58.597 58.200 -0.121 0.000 1.037 155 S CB -2.101 61.063 63.200 -0.060 0.000 0.802 155 S HN 0.509 nan 8.310 nan 0.000 0.548 156 A N 1.627 124.470 122.820 0.039 0.000 3.196 156 A HA 0.078 4.398 4.320 0.000 0.000 0.275 156 A C 0.454 178.153 177.584 0.192 0.000 2.036 156 A CA -0.252 51.835 52.037 0.083 0.000 1.503 156 A CB -1.245 17.797 19.000 0.071 0.000 0.918 156 A HN 0.595 nan 8.150 nan 0.000 0.599 157 Y N 1.663 122.020 120.300 0.096 0.000 2.875 157 Y HA -0.271 4.279 4.550 -0.000 0.000 0.226 157 Y C 0.943 177.005 175.900 0.270 0.000 1.042 157 Y CA 1.764 59.977 58.100 0.189 0.000 0.994 157 Y CB -1.994 36.533 38.460 0.112 0.000 1.072 157 Y HN 0.853 nan 8.280 nan 0.000 0.551 158 H N -2.470 116.715 119.070 0.192 0.000 3.131 158 H HA -0.146 4.410 4.556 -0.000 0.000 0.181 158 H C 1.007 176.393 175.328 0.097 0.000 1.061 158 H CA -0.030 56.103 56.048 0.142 0.000 1.415 158 H CB -0.460 29.357 29.762 0.091 0.000 1.803 158 H HN 0.122 nan 8.280 nan 0.000 0.330 159 E N -0.463 119.858 120.200 0.201 0.000 4.308 159 E HA -0.197 4.153 4.350 0.000 0.000 0.178 159 E C -0.221 176.429 176.600 0.082 0.000 1.202 159 E CA 2.214 58.650 56.400 0.060 0.000 2.440 159 E CB -0.781 28.923 29.700 0.008 0.000 1.767 159 E HN 0.443 nan 8.360 nan 0.000 0.455 160 K N 1.480 121.917 120.400 0.062 0.000 2.559 160 K HA 0.359 4.679 4.320 0.000 0.000 0.279 160 K C 0.713 177.474 176.600 0.268 0.000 0.967 160 K CA 1.493 57.821 56.287 0.068 0.000 1.000 160 K CB 0.154 32.687 32.500 0.056 0.000 0.890 160 K HN 0.623 nan 8.250 nan 0.000 0.501 161 G N 0.833 109.838 108.800 0.342 0.000 2.347 161 G HA2 0.021 3.981 3.960 0.000 0.000 0.477 161 G HA3 0.021 3.981 3.960 0.000 0.000 0.477 161 G C -0.939 174.122 174.900 0.268 0.000 1.349 161 G CA -0.732 44.505 45.100 0.228 0.000 1.000 161 G HN 0.591 nan 8.290 nan 0.000 0.605 162 I N -1.277 119.307 120.570 0.022 0.000 2.405 162 I HA 0.639 4.809 4.170 0.000 0.000 0.280 162 I C -0.571 175.516 176.117 -0.050 0.000 1.027 162 I CA -1.026 60.319 61.300 0.076 0.000 1.161 162 I CB 0.510 38.515 38.000 0.008 0.000 1.300 162 I HN 0.373 nan 8.210 nan 0.000 0.463 163 Y N 4.137 124.423 120.300 -0.023 0.000 2.289 163 Y HA 0.299 4.849 4.550 -0.000 0.000 0.332 163 Y C 0.719 176.654 175.900 0.059 0.000 1.324 163 Y CA -0.096 57.982 58.100 -0.036 0.000 1.478 163 Y CB 0.253 38.719 38.460 0.010 0.000 1.378 163 Y HN 0.389 nan 8.280 nan 0.000 0.558 164 Y N -0.546 119.864 120.300 0.183 0.000 2.217 164 Y HA 0.323 4.873 4.550 -0.000 0.000 0.286 164 Y C 1.548 177.515 175.900 0.111 0.000 1.117 164 Y CA 0.984 59.152 58.100 0.113 0.000 1.113 164 Y CB -0.475 38.032 38.460 0.078 0.000 1.053 164 Y HN 0.589 nan 8.280 nan 0.000 0.501 165 A N -1.744 121.263 122.820 0.311 0.000 2.415 165 A HA 0.239 4.559 4.320 0.000 0.000 0.219 165 A C 1.155 178.837 177.584 0.163 0.000 2.885 165 A CA 0.264 52.407 52.037 0.177 0.000 1.556 165 A CB -1.519 17.552 19.000 0.119 0.000 0.194 165 A HN 0.408 nan 8.150 nan 0.000 0.541 166 G N 0.205 109.140 108.800 0.225 0.000 2.651 166 G HA2 0.476 4.436 3.960 0.000 0.000 0.260 166 G HA3 0.476 4.436 3.960 0.000 0.000 0.260 166 G C -0.253 174.757 174.900 0.184 0.000 1.216 166 G CA -0.023 45.191 45.100 0.189 0.000 0.913 166 G HN 0.421 nan 8.290 nan 0.000 0.535 167 E N 0.397 120.688 120.200 0.152 0.000 2.199 167 E HA 0.328 4.678 4.350 0.000 0.000 0.269 167 E C -2.240 174.464 176.600 0.173 0.000 0.899 167 E CA -1.500 54.985 56.400 0.141 0.000 0.772 167 E CB 2.077 31.834 29.700 0.095 0.000 1.155 167 E HN 0.347 nan 8.360 nan 0.000 0.408 168 P HA 0.139 nan 4.420 nan 0.000 0.291 168 P C -0.619 176.900 177.300 0.365 0.000 1.340 168 P CA -0.342 62.950 63.100 0.320 0.000 0.799 168 P CB 0.852 32.791 31.700 0.398 0.000 0.917 169 V N 5.546 125.636 119.914 0.294 0.000 2.649 169 V HA 0.081 4.201 4.120 0.000 0.000 0.292 169 V C 2.099 178.496 176.094 0.506 0.000 1.055 169 V CA -0.508 61.951 62.300 0.265 0.000 1.023 169 V CB 0.968 32.886 31.823 0.157 0.000 0.992 169 V HN 0.586 nan 8.190 nan 0.000 0.480 170 R N 5.264 125.931 120.500 0.279 0.000 2.066 170 R HA 0.161 4.501 4.340 0.000 0.000 0.232 170 R C 0.292 176.915 176.300 0.538 0.000 1.131 170 R CA 1.936 58.080 56.100 0.073 0.000 0.955 170 R CB -0.899 29.266 30.300 -0.225 0.000 0.851 170 R HN 0.999 nan 8.270 nan 0.000 0.432 171 L N 0.000 121.519 121.223 0.493 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