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 2wdj_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 0.000 177.300 177.300 -0.000 0.000 1.155 12 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 12 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 13 K N -1.200 119.199 120.400 -0.001 0.000 2.543 13 K HA -0.069 4.251 4.320 -0.000 0.000 0.628 13 K C 0.716 177.317 176.600 0.001 0.000 1.930 13 K CA 1.498 57.785 56.287 -0.000 0.000 0.936 13 K CB -1.956 30.543 32.500 -0.001 0.000 1.663 13 K HN 0.397 nan 8.250 nan 0.000 0.505 14 G N 1.560 110.361 108.800 0.001 0.000 2.894 14 G HA2 0.349 4.309 3.960 -0.000 0.000 0.265 14 G HA3 0.349 4.309 3.960 -0.000 0.000 0.265 14 G C 0.224 175.127 174.900 0.004 0.000 0.735 14 G CA 0.515 45.617 45.100 0.002 0.000 2.064 14 G HN 0.610 nan 8.290 nan 0.000 0.590 15 V N -2.315 117.601 119.914 0.003 0.000 2.668 15 V HA 0.607 4.727 4.120 -0.000 0.000 0.304 15 V C -0.082 176.013 176.094 0.002 0.000 1.071 15 V CA -1.147 61.155 62.300 0.003 0.000 0.894 15 V CB 1.673 33.498 31.823 0.003 0.000 1.008 15 V HN 0.085 nan 8.190 nan 0.000 0.425 16 S N 3.334 119.035 115.700 0.002 0.000 2.429 16 S HA 0.231 4.701 4.470 -0.000 0.000 0.292 16 S C 0.782 175.382 174.600 -0.001 0.000 1.183 16 S CA -0.349 57.851 58.200 0.000 0.000 1.088 16 S CB 0.968 64.169 63.200 0.001 0.000 1.018 16 S HN 0.847 nan 8.310 nan 0.000 0.511 17 V N 3.326 123.239 119.914 -0.002 0.000 3.478 17 V HA 0.009 4.129 4.120 -0.000 0.000 0.323 17 V C 0.887 176.978 176.094 -0.005 0.000 1.241 17 V CA 0.105 62.403 62.300 -0.004 0.000 1.274 17 V CB -1.615 30.204 31.823 -0.005 0.000 1.115 17 V HN 0.767 nan 8.190 nan 0.000 0.424 18 E N 0.558 120.756 120.200 -0.004 0.000 2.760 18 E HA 0.037 4.387 4.350 -0.000 0.000 0.268 18 E C -0.531 176.066 176.600 -0.006 0.000 0.935 18 E CA 0.327 56.725 56.400 -0.004 0.000 0.960 18 E CB 0.624 30.322 29.700 -0.003 0.000 0.931 18 E HN 0.231 nan 8.360 nan 0.000 0.483 19 V N 2.716 122.627 119.914 -0.006 0.000 2.445 19 V HA 0.426 4.546 4.120 -0.000 0.000 0.283 19 V C 0.052 176.142 176.094 -0.006 0.000 1.014 19 V CA -0.500 61.795 62.300 -0.007 0.000 0.852 19 V CB 1.280 33.098 31.823 -0.009 0.000 1.021 19 V HN 0.801 nan 8.190 nan 0.000 0.435 20 A N 6.196 129.012 122.820 -0.006 0.000 2.298 20 A HA 0.869 5.189 4.320 -0.000 0.000 0.302 20 A C -1.372 176.209 177.584 -0.006 0.000 1.177 20 A CA -1.293 50.741 52.037 -0.005 0.000 0.912 20 A CB 0.133 19.131 19.000 -0.004 0.000 1.331 20 A HN 0.597 nan 8.150 nan 0.000 0.504 21 P HA -0.152 nan 4.420 nan 0.000 0.209 21 P C 1.110 178.406 177.300 -0.007 0.000 1.167 21 P CA 2.396 65.493 63.100 -0.005 0.000 0.941 21 P CB 0.029 31.727 31.700 -0.003 0.000 0.787 22 G N -2.765 106.031 108.800 -0.006 0.000 3.575 22 G HA2 0.112 4.072 3.960 -0.000 0.000 0.273 22 G HA3 0.112 4.072 3.960 -0.000 0.000 0.273 22 G C 0.471 175.367 174.900 -0.008 0.000 1.053 22 G CA -0.129 44.967 45.100 -0.007 0.000 0.803 22 G HN 0.034 nan 8.290 nan 0.000 0.528 23 R N -0.557 119.938 120.500 -0.007 0.000 2.950 23 R HA 0.713 5.053 4.340 -0.000 0.000 0.253 23 R C -0.926 175.369 176.300 -0.009 0.000 1.168 23 R CA -0.814 55.281 56.100 -0.007 0.000 1.014 23 R CB 1.472 31.769 30.300 -0.005 0.000 1.228 23 R HN 0.277 nan 8.270 nan 0.000 0.487 24 V N -0.788 119.121 119.914 -0.008 0.000 2.881 24 V HA 0.249 4.369 4.120 -0.000 0.000 0.254 24 V C -0.369 175.722 176.094 -0.006 0.000 0.880 24 V CA -1.364 60.931 62.300 -0.009 0.000 0.926 24 V CB 0.954 32.769 31.823 -0.013 0.000 1.033 24 V HN 0.616 nan 8.190 nan 0.000 0.501 25 K N 1.960 122.357 120.400 -0.005 0.000 2.351 25 K HA 0.297 4.617 4.320 -0.000 0.000 0.287 25 K C -0.201 176.398 176.600 -0.002 0.000 1.068 25 K CA -0.151 56.134 56.287 -0.003 0.000 0.998 25 K CB 1.230 33.729 32.500 -0.002 0.000 0.968 25 K HN 0.524 nan 8.250 nan 0.000 0.464 26 V N 4.927 124.841 119.914 -0.001 0.000 2.338 26 V HA 0.082 4.202 4.120 -0.000 0.000 0.255 26 V C 0.360 176.456 176.094 0.003 0.000 1.082 26 V CA -0.369 61.932 62.300 0.000 0.000 0.951 26 V CB -0.374 31.449 31.823 0.001 0.000 1.102 26 V HN 0.545 nan 8.190 nan 0.000 0.489 27 K N 4.457 124.859 120.400 0.003 0.000 2.354 27 K HA 0.595 4.915 4.320 -0.000 0.000 0.257 27 K C 0.448 177.052 176.600 0.006 0.000 1.062 27 K CA -0.159 56.131 56.287 0.005 0.000 0.971 27 K CB 1.846 34.348 32.500 0.003 0.000 1.305 27 K HN 0.756 nan 8.250 nan 0.000 0.449 28 G N 1.991 110.797 108.800 0.009 0.000 3.108 28 G HA2 0.280 4.240 3.960 -0.000 0.000 0.268 28 G HA3 0.280 4.240 3.960 -0.000 0.000 0.268 28 G C -2.034 172.875 174.900 0.015 0.000 1.361 28 G CA -1.387 43.719 45.100 0.011 0.000 1.047 28 G HN 0.109 nan 8.290 nan 0.000 0.540 29 P HA -0.179 nan 4.420 nan 0.000 0.219 29 P C 1.666 178.983 177.300 0.028 0.000 1.153 29 P CA 1.452 64.565 63.100 0.021 0.000 0.865 29 P CB 0.300 32.014 31.700 0.023 0.000 0.788 30 K N -1.771 118.650 120.400 0.034 0.000 2.166 30 K HA 0.282 4.601 4.320 -0.000 0.000 0.201 30 K C 1.366 177.980 176.600 0.023 0.000 1.052 30 K CA 1.071 57.380 56.287 0.038 0.000 0.969 30 K CB -0.247 32.285 32.500 0.055 0.000 0.761 30 K HN 0.284 nan 8.250 nan 0.000 0.459 31 G N 0.571 109.381 108.800 0.018 0.000 2.356 31 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.300 31 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.300 31 G C -1.732 173.174 174.900 0.009 0.000 1.331 31 G CA -0.825 44.282 45.100 0.011 0.000 0.905 31 G HN 0.014 nan 8.290 nan 0.000 0.587 32 E N -0.940 119.263 120.200 0.006 0.000 2.318 32 E HA 0.702 5.052 4.350 -0.000 0.000 0.265 32 E C -0.620 175.982 176.600 0.003 0.000 1.069 32 E CA -0.644 55.759 56.400 0.004 0.000 0.893 32 E CB 0.883 30.584 29.700 0.002 0.000 1.076 32 E HN 0.455 nan 8.360 nan 0.000 0.414 33 L N 2.633 123.857 121.223 0.002 0.000 2.464 33 L HA 0.333 4.673 4.340 -0.000 0.000 0.266 33 L C -0.844 176.026 176.870 -0.001 0.000 0.965 33 L CA -0.906 53.934 54.840 0.001 0.000 0.833 33 L CB 2.145 44.206 42.059 0.002 0.000 1.296 33 L HN 0.501 nan 8.230 nan 0.000 0.405 34 E N 3.112 123.312 120.200 -0.001 0.000 2.014 34 E HA 0.246 4.596 4.350 -0.000 0.000 0.275 34 E C -0.819 175.779 176.600 -0.003 0.000 0.997 34 E CA -0.223 56.176 56.400 -0.002 0.000 0.804 34 E CB 1.902 31.601 29.700 -0.002 0.000 1.090 34 E HN 0.217 nan 8.360 nan 0.000 0.401 35 V N 6.447 126.358 119.914 -0.005 0.000 2.204 35 V HA 0.162 4.282 4.120 -0.000 0.000 0.264 35 V C -1.962 174.127 176.094 -0.008 0.000 1.106 35 V CA -1.621 60.675 62.300 -0.007 0.000 0.947 35 V CB 0.514 32.331 31.823 -0.009 0.000 1.164 35 V HN 0.403 nan 8.190 nan 0.000 0.461 36 P HA 0.133 nan 4.420 nan 0.000 0.265 36 P C -0.601 176.693 177.300 -0.009 0.000 1.193 36 P CA 0.451 63.547 63.100 -0.007 0.000 0.765 36 P CB 1.681 33.378 31.700 -0.004 0.000 0.823 37 V N 1.709 121.616 119.914 -0.012 0.000 2.876 37 V HA 0.254 4.374 4.120 -0.000 0.000 0.312 37 V C 0.630 176.715 176.094 -0.015 0.000 1.085 37 V CA -0.948 61.342 62.300 -0.016 0.000 0.945 37 V CB 1.777 33.586 31.823 -0.025 0.000 1.017 37 V HN 0.689 nan 8.190 nan 0.000 0.428 38 S N 3.310 119.001 115.700 -0.015 0.000 2.573 38 S HA 0.049 4.519 4.470 -0.000 0.000 0.297 38 S C -1.723 172.865 174.600 -0.020 0.000 1.280 38 S CA -0.250 57.943 58.200 -0.013 0.000 1.061 38 S CB 0.457 63.649 63.200 -0.014 0.000 0.812 38 S HN 0.645 nan 8.310 nan 0.000 0.500 39 P HA 0.078 nan 4.420 nan 0.000 0.288 39 P C -0.113 177.174 177.300 -0.023 0.000 1.448 39 P CA 0.539 63.630 63.100 -0.014 0.000 0.764 39 P CB 0.009 31.706 31.700 -0.005 0.000 1.472 40 E N -1.371 118.805 120.200 -0.040 0.000 2.446 40 E HA 0.391 4.741 4.350 -0.000 0.000 0.251 40 E C 1.298 177.859 176.600 -0.066 0.000 1.087 40 E CA -0.743 55.614 56.400 -0.072 0.000 0.937 40 E CB 0.299 29.921 29.700 -0.130 0.000 1.254 40 E HN -0.174 nan 8.360 nan 0.000 0.479 41 M N -0.483 119.069 119.600 -0.080 0.000 2.754 41 M HA -0.364 4.116 4.480 -0.000 0.000 0.122 41 M C 0.285 176.567 176.300 -0.029 0.000 0.726 41 M CA 2.357 57.627 55.300 -0.048 0.000 0.464 41 M CB -1.371 31.201 32.600 -0.046 0.000 1.714 41 M HN 0.736 nan 8.290 nan 0.000 0.247 42 R N -0.010 120.472 120.500 -0.029 0.000 2.448 42 R HA 0.074 4.414 4.340 -0.000 0.000 0.336 42 R C -1.185 175.105 176.300 -0.016 0.000 1.038 42 R CA 0.500 56.588 56.100 -0.020 0.000 0.804 42 R CB -0.851 29.440 30.300 -0.015 0.000 2.350 42 R HN 1.010 nan 8.270 nan 0.000 0.484 43 V N 1.437 121.340 119.914 -0.019 0.000 2.769 43 V HA 0.929 5.049 4.120 -0.000 0.000 0.312 43 V C 0.116 176.202 176.094 -0.015 0.000 1.061 43 V CA -0.526 61.764 62.300 -0.017 0.000 0.931 43 V CB 2.422 34.229 31.823 -0.026 0.000 1.010 43 V HN 0.228 nan 8.190 nan 0.000 0.433 44 V N 3.170 123.078 119.914 -0.011 0.000 3.344 44 V HA 0.443 4.563 4.120 -0.000 0.000 0.301 44 V C 0.672 176.761 176.094 -0.008 0.000 1.286 44 V CA -0.375 61.920 62.300 -0.009 0.000 1.028 44 V CB 1.890 33.710 31.823 -0.006 0.000 1.223 44 V HN 0.718 nan 8.190 nan 0.000 0.478 45 V N 1.895 121.805 119.914 -0.006 0.000 3.226 45 V HA 0.062 4.181 4.120 -0.000 0.000 0.385 45 V C 0.802 176.895 176.094 -0.003 0.000 1.268 45 V CA -0.081 62.215 62.300 -0.005 0.000 1.443 45 V CB -1.839 29.981 31.823 -0.004 0.000 1.290 45 V HN 0.898 nan 8.190 nan 0.000 0.490 46 E N 1.458 121.656 120.200 -0.003 0.000 2.529 46 E HA 0.060 4.410 4.350 -0.000 0.000 0.259 46 E C 0.275 176.875 176.600 0.000 0.000 0.966 46 E CA 0.211 56.611 56.400 -0.001 0.000 0.937 46 E CB 0.996 30.696 29.700 0.001 0.000 0.923 46 E HN 0.623 nan 8.360 nan 0.000 0.468 47 E N 1.285 121.486 120.200 0.001 0.000 8.281 47 E HA -0.206 4.144 4.350 -0.000 0.000 0.174 47 E C 0.411 177.011 176.600 0.001 0.000 1.453 47 E CA 0.738 57.139 56.400 0.002 0.000 2.520 47 E CB -1.128 28.574 29.700 0.003 0.000 1.431 47 E HN 0.774 nan 8.360 nan 0.000 0.461 48 G N -0.301 108.500 108.800 0.001 0.000 3.061 48 G HA2 0.334 4.294 3.960 -0.000 0.000 0.208 48 G HA3 0.334 4.294 3.960 -0.000 0.000 0.208 48 G C 0.423 175.323 174.900 0.000 0.000 1.175 48 G CA 0.964 46.065 45.100 0.001 0.000 0.812 48 G HN 0.779 nan 8.290 nan 0.000 0.523 49 V N -4.176 115.738 119.914 -0.000 0.000 3.333 49 V HA 0.776 4.896 4.120 -0.000 0.000 0.312 49 V C -0.988 175.104 176.094 -0.003 0.000 1.520 49 V CA -0.910 61.389 62.300 -0.001 0.000 0.973 49 V CB 1.567 33.390 31.823 -0.000 0.000 1.061 49 V HN -0.106 nan 8.190 nan 0.000 0.483 50 V N 0.203 120.114 119.914 -0.006 0.000 2.925 50 V HA 0.789 4.909 4.120 -0.000 0.000 0.311 50 V C -0.422 175.664 176.094 -0.013 0.000 1.104 50 V CA -0.511 61.783 62.300 -0.010 0.000 0.954 50 V CB 2.023 33.837 31.823 -0.015 0.000 1.022 50 V HN 0.960 nan 8.190 nan 0.000 0.427 51 R N 1.279 121.770 120.500 -0.015 0.000 2.869 51 R HA 0.899 5.239 4.340 -0.000 0.000 0.263 51 R C -1.901 174.376 176.300 -0.039 0.000 1.066 51 R CA -0.792 55.297 56.100 -0.018 0.000 0.960 51 R CB 2.618 32.924 30.300 0.009 0.000 1.221 51 R HN 0.473 nan 8.270 nan 0.000 0.474 52 V N 1.722 121.597 119.914 -0.065 0.000 2.525 52 V HA 0.224 4.344 4.120 -0.000 0.000 0.299 52 V C 0.164 176.251 176.094 -0.011 0.000 1.034 52 V CA -0.853 61.388 62.300 -0.098 0.000 0.863 52 V CB 1.519 33.200 31.823 -0.237 0.000 0.999 52 V HN 0.688 nan 8.190 nan 0.000 0.423 53 E N 3.218 123.431 120.200 0.022 0.000 3.876 53 E HA 0.362 4.712 4.350 -0.000 0.000 0.398 53 E C 0.139 176.820 176.600 0.135 0.000 1.531 53 E CA -0.282 56.160 56.400 0.069 0.000 2.239 53 E CB 0.342 30.054 29.700 0.019 0.000 1.198 53 E HN 0.701 nan 8.360 nan 0.000 0.720 54 R N -0.341 120.199 120.500 0.067 0.000 5.279 54 R HA 0.042 4.382 4.340 -0.000 0.000 0.295 54 R C -2.795 173.504 176.300 -0.001 0.000 0.806 54 R CA -0.456 55.663 56.100 0.031 0.000 1.394 54 R CB -0.892 29.505 30.300 0.162 0.000 1.345 54 R HN 0.254 nan 8.270 nan 0.000 0.627 55 P HA -0.024 nan 4.420 nan 0.000 0.219 55 P C -0.126 177.251 177.300 0.129 0.000 1.231 55 P CA 0.570 63.691 63.100 0.034 0.000 0.673 55 P CB -0.345 31.373 31.700 0.029 0.000 0.768 56 S N -0.381 115.475 115.700 0.261 0.000 2.580 56 S HA -0.009 4.460 4.470 -0.000 0.000 0.261 56 S C 0.341 175.051 174.600 0.183 0.000 1.366 56 S CA -0.281 58.035 58.200 0.192 0.000 0.996 56 S CB -0.230 63.030 63.200 0.099 0.000 0.902 56 S HN 0.217 nan 8.310 nan 0.000 0.566 57 D N 1.485 121.922 120.400 0.061 0.000 2.781 57 D HA 0.299 4.939 4.640 -0.000 0.000 0.254 57 D C -0.304 175.989 176.300 -0.010 0.000 1.213 57 D CA 0.036 54.055 54.000 0.033 0.000 0.994 57 D CB 0.056 40.861 40.800 0.009 0.000 1.019 57 D HN 0.558 nan 8.370 nan 0.000 0.514 58 E N 0.067 120.239 120.200 -0.045 0.000 2.222 58 E HA 0.276 4.626 4.350 -0.000 0.000 0.272 58 E C 0.715 177.292 176.600 -0.037 0.000 0.982 58 E CA -0.738 55.594 56.400 -0.113 0.000 0.842 58 E CB 2.119 31.623 29.700 -0.326 0.000 1.144 58 E HN -0.003 nan 8.360 nan 0.000 0.397 59 R N 1.217 121.696 120.500 -0.035 0.000 2.343 59 R HA -0.018 4.322 4.340 -0.000 0.000 0.202 59 R C 1.100 177.404 176.300 0.008 0.000 1.023 59 R CA 0.734 56.831 56.100 -0.004 0.000 1.084 59 R CB 0.127 30.422 30.300 -0.009 0.000 0.956 59 R HN 0.360 nan 8.270 nan 0.000 0.478 60 R N -2.844 117.653 120.500 -0.005 0.000 2.344 60 R HA 0.146 4.486 4.340 -0.000 0.000 0.209 60 R C 0.955 177.353 176.300 0.164 0.000 0.886 60 R CA 0.183 56.304 56.100 0.035 0.000 1.040 60 R CB 0.415 30.703 30.300 -0.020 0.000 1.114 60 R HN 0.401 nan 8.270 nan 0.000 0.547 61 H N 0.484 119.566 119.070 0.019 0.000 2.379 61 H HA 0.187 4.743 4.556 -0.000 0.000 0.308 61 H C 1.481 176.835 175.328 0.043 0.000 1.047 61 H CA 0.174 56.239 56.048 0.029 0.000 1.371 61 H CB 0.550 30.326 29.762 0.024 0.000 1.449 61 H HN -0.084 nan 8.280 nan 0.000 0.564 62 K N 0.939 121.441 120.400 0.171 0.000 2.173 62 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 62 K C 1.597 178.257 176.600 0.100 0.000 1.046 62 K CA 1.395 57.745 56.287 0.106 0.000 0.929 62 K CB -0.051 32.484 32.500 0.059 0.000 0.720 62 K HN 0.075 nan 8.250 nan 0.000 0.453 63 S N 0.722 116.475 115.700 0.088 0.000 2.786 63 S HA 0.083 4.553 4.470 -0.000 0.000 0.223 63 S C 1.198 175.837 174.600 0.066 0.000 0.956 63 S CA 0.447 58.688 58.200 0.067 0.000 0.961 63 S CB -0.031 63.200 63.200 0.053 0.000 0.784 63 S HN 0.210 nan 8.310 nan 0.000 0.519 64 L N -0.906 120.366 121.223 0.083 0.000 2.885 64 L HA 0.238 4.578 4.340 -0.000 0.000 0.251 64 L C 1.326 178.226 176.870 0.050 0.000 1.071 64 L CA 0.111 54.983 54.840 0.053 0.000 0.956 64 L CB -0.037 42.046 42.059 0.040 0.000 1.483 64 L HN 0.278 nan 8.230 nan 0.000 0.525 65 H N 0.753 119.825 119.070 0.004 0.000 2.842 65 H HA 0.196 4.752 4.556 -0.000 0.000 0.312 65 H C 0.749 176.080 175.328 0.004 0.000 1.137 65 H CA 0.877 56.923 56.048 -0.002 0.000 1.176 65 H CB 0.282 30.044 29.762 0.001 0.000 1.361 65 H HN 0.370 nan 8.280 nan 0.000 0.557 66 G N -0.124 108.712 108.800 0.059 0.000 2.472 66 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.212 66 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.212 66 G C 1.091 175.995 174.900 0.007 0.000 1.484 66 G CA 0.065 45.193 45.100 0.047 0.000 0.542 66 G HN 0.339 nan 8.290 nan 0.000 1.118 67 L N 2.037 123.265 121.223 0.008 0.000 2.362 67 L HA 0.239 4.579 4.340 -0.000 0.000 0.219 67 L C 1.938 178.795 176.870 -0.022 0.000 1.134 67 L CA 2.608 57.447 54.840 -0.001 0.000 0.807 67 L CB -0.198 41.864 42.059 0.006 0.000 0.927 67 L HN 0.203 nan 8.230 nan 0.000 0.447 68 T N -2.684 111.841 114.554 -0.048 0.000 2.959 68 T HA 0.099 4.449 4.350 -0.000 0.000 0.254 68 T C 1.748 176.382 174.700 -0.111 0.000 1.003 68 T CA -0.019 62.037 62.100 -0.074 0.000 0.950 68 T CB 0.118 68.934 68.868 -0.087 0.000 1.090 68 T HN 0.155 nan 8.240 nan 0.000 0.503 69 R N 2.082 122.498 120.500 -0.140 0.000 2.303 69 R HA -0.065 4.275 4.340 -0.000 0.000 0.225 69 R C 1.299 177.555 176.300 -0.073 0.000 1.114 69 R CA 1.499 57.505 56.100 -0.157 0.000 1.007 69 R CB -0.103 30.141 30.300 -0.094 0.000 0.861 69 R HN 0.610 nan 8.270 nan 0.000 0.471 70 T N -5.114 109.409 114.554 -0.051 0.000 2.538 70 T HA 0.236 4.586 4.350 -0.000 0.000 0.216 70 T C 0.803 175.486 174.700 -0.028 0.000 0.763 70 T CA -0.137 61.946 62.100 -0.028 0.000 1.313 70 T CB -0.079 68.781 68.868 -0.012 0.000 1.592 70 T HN 0.007 nan 8.240 nan 0.000 0.466 71 L N -0.442 120.772 121.223 -0.016 0.000 3.419 71 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 71 L C 1.532 178.393 176.870 -0.014 0.000 4.425 71 L CA 2.565 57.397 54.840 -0.014 0.000 0.584 71 L CB -1.669 40.379 42.059 -0.018 0.000 3.534 71 L HN 0.783 nan 8.230 nan 0.000 0.751 72 I N -0.896 119.662 120.570 -0.021 0.000 2.716 72 I HA -0.059 4.111 4.170 -0.000 0.000 0.259 72 I C 2.416 178.524 176.117 -0.015 0.000 1.172 72 I CA 0.894 62.183 61.300 -0.019 0.000 1.478 72 I CB -0.418 37.566 38.000 -0.026 0.000 1.104 72 I HN 0.564 nan 8.210 nan 0.000 0.439 73 A N 1.467 124.276 122.820 -0.018 0.000 1.902 73 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 73 A C 2.048 179.630 177.584 -0.004 0.000 1.181 73 A CA 1.734 53.764 52.037 -0.012 0.000 0.623 73 A CB -0.612 18.379 19.000 -0.014 0.000 0.818 73 A HN 0.427 nan 8.150 nan 0.000 0.443 74 N N 0.243 118.942 118.700 -0.002 0.000 2.270 74 N HA -0.050 4.690 4.740 -0.000 0.000 0.181 74 N C 1.821 177.335 175.510 0.007 0.000 1.016 74 N CA 1.197 54.250 53.050 0.005 0.000 0.870 74 N CB -0.339 38.151 38.487 0.006 0.000 0.979 74 N HN 0.483 nan 8.380 nan 0.000 0.431 75 A N 0.816 123.637 122.820 0.002 0.000 2.067 75 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 75 A C 2.433 180.020 177.584 0.005 0.000 1.158 75 A CA 0.812 52.851 52.037 0.003 0.000 0.661 75 A CB -0.318 18.680 19.000 -0.002 0.000 0.801 75 A HN 0.065 nan 8.150 nan 0.000 0.452 76 V N 0.169 120.086 119.914 0.004 0.000 2.249 76 V HA -0.195 3.925 4.120 -0.000 0.000 0.239 76 V C 2.214 178.315 176.094 0.012 0.000 1.038 76 V CA 2.032 64.335 62.300 0.005 0.000 1.005 76 V CB -0.657 31.166 31.823 0.001 0.000 0.646 76 V HN 0.515 nan 8.190 nan 0.000 0.455 77 K N 0.627 121.034 120.400 0.012 0.000 2.362 77 K HA -0.145 4.175 4.320 -0.000 0.000 0.202 77 K C 2.002 178.622 176.600 0.032 0.000 1.045 77 K CA 1.256 57.554 56.287 0.018 0.000 0.936 77 K CB -0.558 31.952 32.500 0.016 0.000 0.747 77 K HN 0.582 nan 8.250 nan 0.000 0.467 78 G N 1.144 109.961 108.800 0.029 0.000 2.422 78 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 78 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 78 G C 1.562 176.488 174.900 0.044 0.000 1.140 78 G CA 0.942 46.064 45.100 0.036 0.000 0.775 78 G HN 0.290 nan 8.290 nan 0.000 0.545 79 V N -2.413 117.521 119.914 0.034 0.000 2.992 79 V HA 0.195 4.315 4.120 -0.000 0.000 0.250 79 V C 1.780 177.899 176.094 0.042 0.000 1.090 79 V CA 1.332 63.653 62.300 0.035 0.000 1.101 79 V CB 0.112 31.948 31.823 0.021 0.000 0.743 79 V HN 0.096 nan 8.190 nan 0.000 0.468 80 S N 1.241 116.963 115.700 0.035 0.000 2.667 80 S HA 0.314 4.784 4.470 -0.000 0.000 0.251 80 S C -0.214 174.408 174.600 0.035 0.000 1.075 80 S CA -0.157 58.059 58.200 0.027 0.000 1.130 80 S CB -1.046 62.162 63.200 0.012 0.000 0.795 80 S HN 0.832 nan 8.310 nan 0.000 0.462 81 E N -0.036 120.215 120.200 0.084 0.000 6.582 81 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 81 E C 0.122 176.818 176.600 0.160 0.000 1.234 81 E CA 0.272 56.767 56.400 0.159 0.000 1.476 81 E CB -1.261 28.439 29.700 -0.000 0.000 0.955 81 E HN 0.538 nan 8.360 nan 0.000 0.300 82 G N 2.139 111.075 108.800 0.227 0.000 4.757 82 G HA2 0.291 4.251 3.960 -0.000 0.000 0.303 82 G HA3 0.291 4.251 3.960 -0.000 0.000 0.303 82 G C 0.436 175.457 174.900 0.203 0.000 1.318 82 G CA -0.492 44.703 45.100 0.157 0.000 1.020 82 G HN 0.308 nan 8.290 nan 0.000 0.589 83 Y N 2.498 122.790 120.300 -0.014 0.000 1.915 83 Y HA -0.132 4.418 4.550 -0.000 0.000 0.195 83 Y C 2.213 178.095 175.900 -0.029 0.000 0.952 83 Y CA 0.952 59.039 58.100 -0.022 0.000 0.919 83 Y CB -1.062 37.386 38.460 -0.019 0.000 0.873 83 Y HN 0.586 nan 8.280 nan 0.000 0.570 84 S N -0.464 115.342 115.700 0.178 0.000 3.410 84 S HA -0.366 4.104 4.470 -0.000 0.000 0.640 84 S C 0.033 174.642 174.600 0.014 0.000 2.552 84 S CA 0.619 58.865 58.200 0.077 0.000 2.728 84 S CB -1.031 62.205 63.200 0.060 0.000 0.329 84 S HN 0.874 nan 8.310 nan 0.000 1.792 85 K N -0.206 120.190 120.400 -0.006 0.000 5.023 85 K HA -0.115 4.205 4.320 -0.000 0.000 0.618 85 K C -1.000 175.548 176.600 -0.088 0.000 1.240 85 K CA 1.029 57.272 56.287 -0.073 0.000 1.409 85 K CB -1.443 30.979 32.500 -0.131 0.000 1.928 85 K HN 0.999 nan 8.250 nan 0.000 0.372 86 E N 5.089 125.253 120.200 -0.060 0.000 2.316 86 E HA 0.297 4.647 4.350 -0.000 0.000 0.254 86 E C -0.667 175.906 176.600 -0.045 0.000 0.902 86 E CA -0.767 55.606 56.400 -0.044 0.000 0.801 86 E CB 0.893 30.594 29.700 0.002 0.000 1.270 86 E HN 0.342 nan 8.360 nan 0.000 0.414 87 L N 2.644 123.823 121.223 -0.074 0.000 2.322 87 L HA 0.473 4.813 4.340 -0.000 0.000 0.279 87 L C -0.217 176.660 176.870 0.012 0.000 1.036 87 L CA -1.256 53.555 54.840 -0.049 0.000 0.807 87 L CB 0.980 42.972 42.059 -0.112 0.000 1.226 87 L HN 0.340 nan 8.230 nan 0.000 0.433 88 L N 3.337 124.598 121.223 0.065 0.000 2.325 88 L HA 0.309 4.649 4.340 -0.000 0.000 0.278 88 L C 0.632 177.572 176.870 0.118 0.000 1.023 88 L CA -0.237 54.643 54.840 0.067 0.000 0.811 88 L CB 1.457 43.545 42.059 0.048 0.000 1.249 88 L HN 0.672 nan 8.230 nan 0.000 0.431 89 I N -0.038 120.594 120.570 0.104 0.000 2.927 89 I HA 0.220 4.390 4.170 -0.000 0.000 0.268 89 I C 0.756 177.008 176.117 0.224 0.000 1.153 89 I CA 0.209 61.610 61.300 0.169 0.000 1.459 89 I CB -0.067 38.014 38.000 0.134 0.000 1.149 89 I HN 0.493 nan 8.210 nan 0.000 0.443 90 K N 1.202 121.666 120.400 0.107 0.000 1.226 90 K HA -0.106 4.214 4.320 -0.000 0.000 0.750 90 K C 0.469 177.139 176.600 0.117 0.000 1.872 90 K CA 1.437 57.751 56.287 0.045 0.000 1.268 90 K CB -2.009 30.428 32.500 -0.106 0.000 2.312 90 K HN 1.402 nan 8.250 nan 0.000 0.456 91 G N -0.483 108.316 108.800 -0.001 0.000 2.722 91 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 91 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 91 G C 0.964 175.718 174.900 -0.244 0.000 1.282 91 G CA -0.140 44.849 45.100 -0.184 0.000 0.817 91 G HN 0.547 nan 8.290 nan 0.000 0.605 92 I N 1.770 122.166 120.570 -0.290 0.000 3.490 92 I HA -0.172 3.998 4.170 -0.000 0.000 0.122 92 I C 2.522 178.568 176.117 -0.119 0.000 0.820 92 I CA 1.892 63.085 61.300 -0.179 0.000 1.184 92 I CB -0.530 37.373 38.000 -0.161 0.000 0.969 92 I HN 0.849 nan 8.210 nan 0.000 0.393 93 G N 0.751 109.497 108.800 -0.090 0.000 3.284 93 G HA2 0.151 4.111 3.960 -0.000 0.000 0.251 93 G HA3 0.151 4.111 3.960 -0.000 0.000 0.251 93 G C -0.608 174.483 174.900 0.318 0.000 0.913 93 G CA -0.027 45.120 45.100 0.077 0.000 1.947 93 G HN 0.142 nan 8.290 nan 0.000 0.635 94 Y N 0.654 120.978 120.300 0.040 0.000 2.377 94 Y HA 0.656 5.206 4.550 -0.000 0.000 0.339 94 Y C 0.737 176.655 175.900 0.030 0.000 1.011 94 Y CA -1.805 56.320 58.100 0.041 0.000 1.093 94 Y CB 1.728 40.220 38.460 0.054 0.000 1.201 94 Y HN 0.617 nan 8.280 nan 0.000 0.455 95 R N 1.027 121.612 120.500 0.142 0.000 2.752 95 R HA 0.953 5.293 4.340 -0.000 0.000 0.277 95 R C -2.173 174.139 176.300 0.021 0.000 1.024 95 R CA -1.251 54.894 56.100 0.074 0.000 0.866 95 R CB 1.317 31.660 30.300 0.071 0.000 1.278 95 R HN 0.630 nan 8.270 nan 0.000 0.473 96 A N 0.953 123.784 122.820 0.019 0.000 2.459 96 A HA 0.585 4.905 4.320 -0.000 0.000 0.296 96 A C -0.500 177.091 177.584 0.011 0.000 1.039 96 A CA -0.923 51.117 52.037 0.004 0.000 0.698 96 A CB 1.869 20.870 19.000 0.002 0.000 1.261 96 A HN 0.780 nan 8.150 nan 0.000 0.405 97 R N -0.118 120.384 120.500 0.003 0.000 0.619 97 R HA 0.632 4.972 4.340 -0.000 0.000 0.051 97 R C -0.904 175.400 176.300 0.008 0.000 0.553 97 R CA 0.074 56.176 56.100 0.004 0.000 2.162 97 R CB -0.025 30.271 30.300 -0.006 0.000 0.537 97 R HN 0.884 nan 8.270 nan 0.000 0.796 98 L N -0.108 121.112 121.223 -0.005 0.000 4.696 98 L HA 0.120 4.460 4.340 -0.000 0.000 0.238 98 L C -1.992 174.862 176.870 -0.027 0.000 1.098 98 L CA 0.074 54.910 54.840 -0.007 0.000 1.363 98 L CB 0.518 42.587 42.059 0.016 0.000 1.883 98 L HN 0.089 nan 8.230 nan 0.000 0.682 99 V N 4.795 124.678 119.914 -0.052 0.000 2.370 99 V HA 0.934 5.054 4.120 -0.000 0.000 0.283 99 V C 1.174 177.221 176.094 -0.079 0.000 1.023 99 V CA 0.428 62.695 62.300 -0.056 0.000 0.857 99 V CB 0.753 32.542 31.823 -0.057 0.000 0.985 99 V HN 1.272 nan 8.190 nan 0.000 0.443 100 G N 5.334 114.096 108.800 -0.063 0.000 2.697 100 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.240 100 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.240 100 G C 0.232 175.078 174.900 -0.090 0.000 1.346 100 G CA 0.140 45.196 45.100 -0.073 0.000 0.887 100 G HN 0.740 nan 8.290 nan 0.000 0.569 101 R N 0.501 120.938 120.500 -0.105 0.000 2.526 101 R HA 0.443 4.783 4.340 -0.000 0.000 0.223 101 R C 1.011 177.136 176.300 -0.292 0.000 1.250 101 R CA 0.799 56.831 56.100 -0.112 0.000 1.227 101 R CB -0.584 29.672 30.300 -0.073 0.000 1.109 101 R HN 0.923 nan 8.270 nan 0.000 0.499 102 A N 0.428 123.052 122.820 -0.326 0.000 2.430 102 A HA 0.662 4.982 4.320 -0.000 0.000 0.300 102 A C -0.761 176.653 177.584 -0.284 0.000 1.124 102 A CA -0.916 50.790 52.037 -0.552 0.000 0.766 102 A CB 1.163 19.902 19.000 -0.435 0.000 1.328 102 A HN 0.289 nan 8.150 nan 0.000 0.424 103 L N -1.286 119.797 121.223 -0.232 0.000 2.319 103 L HA 0.870 5.210 4.340 -0.000 0.000 0.267 103 L C -0.382 176.453 176.870 -0.058 0.000 1.011 103 L CA -0.556 54.260 54.840 -0.039 0.000 0.818 103 L CB 1.920 44.050 42.059 0.118 0.000 1.316 103 L HN 0.794 nan 8.230 nan 0.000 0.432 104 E N 2.472 122.648 120.200 -0.040 0.000 2.176 104 E HA 0.414 4.764 4.350 -0.000 0.000 0.267 104 E C -1.621 174.948 176.600 -0.053 0.000 0.893 104 E CA -0.829 55.539 56.400 -0.054 0.000 0.761 104 E CB 1.819 31.490 29.700 -0.048 0.000 1.133 104 E HN 0.555 nan 8.360 nan 0.000 0.409 105 L N 3.387 124.559 121.223 -0.085 0.000 2.322 105 L HA 0.439 4.779 4.340 -0.000 0.000 0.279 105 L C 0.146 176.939 176.870 -0.128 0.000 1.036 105 L CA -0.433 54.336 54.840 -0.118 0.000 0.807 105 L CB 1.405 43.359 42.059 -0.175 0.000 1.226 105 L HN 0.693 nan 8.230 nan 0.000 0.433 106 T N -0.098 114.380 114.554 -0.126 0.000 3.077 106 T HA 0.574 4.924 4.350 -0.000 0.000 0.359 106 T C -0.542 174.065 174.700 -0.155 0.000 1.108 106 T CA -0.680 61.369 62.100 -0.085 0.000 1.170 106 T CB 0.564 69.431 68.868 -0.001 0.000 1.045 106 T HN 0.400 nan 8.240 nan 0.000 0.505 107 V N -0.269 119.470 119.914 -0.291 0.000 2.808 107 V HA 0.919 5.039 4.120 -0.000 0.000 0.308 107 V C 1.149 177.225 176.094 -0.031 0.000 1.099 107 V CA 0.056 61.964 62.300 -0.653 0.000 0.920 107 V CB 1.036 32.016 31.823 -1.406 0.000 1.014 107 V HN 1.147 nan 8.190 nan 0.000 0.425 108 G N 3.896 112.901 108.800 0.343 0.000 3.815 108 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.371 108 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.371 108 G C 0.110 175.206 174.900 0.327 0.000 1.813 108 G CA 1.431 46.764 45.100 0.388 0.000 1.893 108 G HN 1.374 nan 8.290 nan 0.000 0.863 109 F N 2.406 122.374 119.950 0.031 0.000 2.484 109 F HA 0.106 4.633 4.527 0.000 0.000 0.387 109 F C 2.144 177.972 175.800 0.046 0.000 0.994 109 F CA 0.760 58.779 58.000 0.032 0.000 1.223 109 F CB 0.112 39.123 39.000 0.019 0.000 0.917 109 F HN 0.462 nan 8.300 nan 0.000 0.572 110 S N 0.769 116.572 115.700 0.171 0.000 2.489 110 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 110 S C 0.399 175.096 174.600 0.161 0.000 0.995 110 S CA 0.506 58.766 58.200 0.099 0.000 0.934 110 S CB -0.468 62.726 63.200 -0.009 0.000 0.771 110 S HN 0.727 nan 8.310 nan 0.000 0.522 111 H N 2.910 122.062 119.070 0.137 0.000 2.638 111 H HA 0.380 4.936 4.556 -0.000 0.000 0.317 111 H C -2.584 172.801 175.328 0.095 0.000 1.006 111 H CA -2.468 53.642 56.048 0.102 0.000 1.222 111 H CB 1.327 31.145 29.762 0.094 0.000 1.419 111 H HN 0.280 nan 8.280 nan 0.000 0.489 112 P HA -0.040 nan 4.420 nan 0.000 0.268 112 P C -0.319 176.941 177.300 -0.068 0.000 1.204 112 P CA -0.134 62.971 63.100 0.008 0.000 0.768 112 P CB 1.449 33.153 31.700 0.007 0.000 0.842 113 V N 4.497 124.337 119.914 -0.123 0.000 2.432 113 V HA 0.129 4.249 4.120 -0.000 0.000 0.275 113 V C 0.733 176.758 176.094 -0.115 0.000 1.043 113 V CA -0.407 61.810 62.300 -0.139 0.000 0.925 113 V CB 1.538 33.236 31.823 -0.209 0.000 0.985 113 V HN 0.313 nan 8.190 nan 0.000 0.466 114 V N 5.706 125.556 119.914 -0.106 0.000 2.612 114 V HA 0.533 4.653 4.120 -0.000 0.000 0.301 114 V C -0.243 175.788 176.094 -0.105 0.000 1.046 114 V CA -0.454 61.784 62.300 -0.103 0.000 0.946 114 V CB 2.134 33.895 31.823 -0.104 0.000 1.003 114 V HN 0.593 nan 8.190 nan 0.000 0.459 115 V N 3.350 123.187 119.914 -0.129 0.000 2.445 115 V HA 0.302 4.422 4.120 -0.000 0.000 0.283 115 V C 0.088 176.012 176.094 -0.282 0.000 1.014 115 V CA -0.622 61.595 62.300 -0.139 0.000 0.852 115 V CB 1.302 33.101 31.823 -0.040 0.000 1.021 115 V HN 0.956 nan 8.190 nan 0.000 0.435 116 E N 6.611 126.680 120.200 -0.219 0.000 2.436 116 E HA 0.169 4.519 4.350 -0.000 0.000 0.262 116 E C -2.268 174.125 176.600 -0.344 0.000 1.063 116 E CA -0.910 55.335 56.400 -0.258 0.000 0.944 116 E CB 1.269 30.883 29.700 -0.143 0.000 0.950 116 E HN 0.439 nan 8.360 nan 0.000 0.444 117 P HA 0.355 nan 4.420 nan 0.000 0.290 117 P C -2.684 174.617 177.300 0.002 0.000 1.283 117 P CA -1.897 61.056 63.100 -0.246 0.000 0.869 117 P CB 1.300 32.798 31.700 -0.336 0.000 1.100 118 P HA 0.190 nan 4.420 nan 0.000 0.282 118 P C -0.157 177.171 177.300 0.048 0.000 1.249 118 P CA -0.289 62.851 63.100 0.067 0.000 0.806 118 P CB 0.929 32.677 31.700 0.079 0.000 0.984 119 E N 0.999 121.211 120.200 0.020 0.000 1.896 119 E HA 0.238 4.588 4.350 -0.000 0.000 0.276 119 E C 0.604 177.211 176.600 0.011 0.000 1.171 119 E CA 0.124 56.530 56.400 0.010 0.000 1.118 119 E CB -1.251 28.450 29.700 0.001 0.000 1.077 119 E HN 0.778 nan 8.360 nan 0.000 0.452 120 G N 3.670 112.479 108.800 0.016 0.000 4.226 120 G HA2 0.011 3.971 3.960 -0.000 0.000 0.220 120 G HA3 0.011 3.971 3.960 -0.000 0.000 0.220 120 G C -0.052 174.841 174.900 -0.012 0.000 0.817 120 G CA -0.471 44.629 45.100 0.000 0.000 0.879 120 G HN 0.361 nan 8.290 nan 0.000 0.669 121 I N 1.450 122.030 120.570 0.017 0.000 2.647 121 I HA 0.500 4.670 4.170 -0.000 0.000 0.295 121 I C -0.591 175.569 176.117 0.071 0.000 1.078 121 I CA -0.876 60.417 61.300 -0.012 0.000 1.048 121 I CB 2.535 40.509 38.000 -0.044 0.000 1.239 121 I HN -0.108 nan 8.210 nan 0.000 0.421 122 T N 4.408 118.952 114.554 -0.017 0.000 2.829 122 T HA 0.491 4.841 4.350 -0.000 0.000 0.282 122 T C -0.632 174.118 174.700 0.082 0.000 0.990 122 T CA -0.217 61.926 62.100 0.073 0.000 1.028 122 T CB 0.650 69.495 68.868 -0.038 0.000 0.951 122 T HN 0.124 nan 8.240 nan 0.000 0.460 123 F N 2.772 122.681 119.950 -0.069 0.000 2.309 123 F HA 0.305 4.832 4.527 -0.000 0.000 0.366 123 F C 1.011 176.785 175.800 -0.043 0.000 1.104 123 F CA -1.071 56.894 58.000 -0.057 0.000 1.179 123 F CB 0.244 39.213 39.000 -0.053 0.000 1.437 123 F HN 0.481 nan 8.300 nan 0.000 0.528 124 E N 1.717 121.956 120.200 0.065 0.000 2.301 124 E HA 0.448 4.798 4.350 -0.000 0.000 0.275 124 E C -0.646 175.981 176.600 0.045 0.000 1.030 124 E CA -0.557 55.873 56.400 0.050 0.000 0.852 124 E CB 2.305 32.023 29.700 0.030 0.000 1.060 124 E HN 0.198 nan 8.360 nan 0.000 0.401 125 V N 4.378 124.320 119.914 0.046 0.000 2.361 125 V HA 0.148 4.268 4.120 -0.000 0.000 0.252 125 V C -2.045 174.066 176.094 0.028 0.000 0.986 125 V CA -1.160 61.162 62.300 0.037 0.000 1.033 125 V CB 0.539 32.387 31.823 0.042 0.000 1.282 125 V HN 0.600 nan 8.190 nan 0.000 0.514 126 P HA 0.293 nan 4.420 nan 0.000 0.231 126 P C 0.054 177.365 177.300 0.019 0.000 1.756 126 P CA 0.681 63.794 63.100 0.021 0.000 0.990 126 P CB 0.257 31.970 31.700 0.022 0.000 1.973 127 E N 0.149 120.361 120.200 0.020 0.000 6.029 127 E HA -0.048 4.302 4.350 -0.000 0.000 0.553 127 E C -2.658 173.955 176.600 0.023 0.000 1.338 127 E CA -0.773 55.639 56.400 0.019 0.000 3.048 127 E CB -0.731 28.980 29.700 0.018 0.000 0.782 127 E HN 0.110 nan 8.360 nan 0.000 0.262 128 P HA -0.019 nan 4.420 nan 0.000 0.238 128 P C 0.747 178.070 177.300 0.038 0.000 1.183 128 P CA 1.132 64.250 63.100 0.030 0.000 0.813 128 P CB 0.184 31.903 31.700 0.031 0.000 0.944 129 T N -3.593 110.984 114.554 0.037 0.000 3.134 129 T HA 0.304 4.654 4.350 -0.000 0.000 0.260 129 T C 0.592 175.314 174.700 0.037 0.000 1.027 129 T CA -0.426 61.702 62.100 0.047 0.000 0.913 129 T CB 0.223 69.117 68.868 0.043 0.000 1.046 129 T HN -0.050 nan 8.240 nan 0.000 0.553 130 R N 0.309 120.826 120.500 0.028 0.000 2.626 130 R HA 0.671 5.011 4.340 -0.000 0.000 0.274 130 R C -2.286 174.022 176.300 0.012 0.000 1.031 130 R CA -0.536 55.576 56.100 0.020 0.000 0.898 130 R CB 2.449 32.759 30.300 0.016 0.000 1.222 130 R HN 0.152 nan 8.270 nan 0.000 0.455 131 V N 3.512 123.425 119.914 -0.002 0.000 2.971 131 V HA 0.626 4.746 4.120 -0.000 0.000 0.309 131 V C -0.836 175.230 176.094 -0.048 0.000 1.130 131 V CA -0.900 61.389 62.300 -0.019 0.000 0.964 131 V CB 2.466 34.273 31.823 -0.027 0.000 1.029 131 V HN 0.778 nan 8.190 nan 0.000 0.427 132 R N 2.002 122.467 120.500 -0.059 0.000 2.771 132 R HA 0.889 5.229 4.340 -0.000 0.000 0.274 132 R C -1.909 174.301 176.300 -0.150 0.000 0.987 132 R CA -0.885 55.168 56.100 -0.078 0.000 0.908 132 R CB 2.728 33.017 30.300 -0.019 0.000 1.213 132 R HN 0.416 nan 8.270 nan 0.000 0.468 133 V N 1.611 121.401 119.914 -0.207 0.000 2.555 133 V HA 0.169 4.289 4.120 -0.000 0.000 0.283 133 V C -0.516 175.421 176.094 -0.262 0.000 1.020 133 V CA -0.820 61.280 62.300 -0.333 0.000 0.883 133 V CB 1.640 33.088 31.823 -0.625 0.000 1.030 133 V HN 0.820 nan 8.190 nan 0.000 0.448 134 S N 2.779 118.317 115.700 -0.270 0.000 2.549 134 S HA 0.625 5.095 4.470 -0.000 0.000 0.279 134 S C 0.583 174.971 174.600 -0.353 0.000 1.321 134 S CA 0.006 57.964 58.200 -0.405 0.000 1.054 134 S CB 1.358 63.983 63.200 -0.958 0.000 0.899 134 S HN 1.046 nan 8.310 nan 0.000 0.497 135 G N 0.936 109.582 108.800 -0.258 0.000 2.643 135 G HA2 0.535 4.495 3.960 -0.000 0.000 0.305 135 G HA3 0.535 4.495 3.960 -0.000 0.000 0.305 135 G C 0.299 175.140 174.900 -0.097 0.000 1.387 135 G CA -0.833 44.172 45.100 -0.158 0.000 0.982 135 G HN 0.710 nan 8.290 nan 0.000 0.501 136 I N 0.671 121.194 120.570 -0.078 0.000 2.756 136 I HA -0.050 4.120 4.170 -0.000 0.000 0.262 136 I C 1.537 177.649 176.117 -0.008 0.000 1.225 136 I CA 0.607 61.890 61.300 -0.028 0.000 1.472 136 I CB 0.072 38.058 38.000 -0.023 0.000 1.094 136 I HN 0.450 nan 8.210 nan 0.000 0.454 137 D N 0.608 120.998 120.400 -0.017 0.000 2.583 137 D HA 0.082 4.722 4.640 -0.000 0.000 0.256 137 D C 1.115 177.415 176.300 -0.001 0.000 1.215 137 D CA 0.408 54.404 54.000 -0.007 0.000 1.140 137 D CB 1.060 41.853 40.800 -0.010 0.000 1.111 137 D HN -0.037 nan 8.370 nan 0.000 0.437 138 K N -1.285 119.114 120.400 -0.002 0.000 3.026 138 K HA -0.091 4.229 4.320 -0.000 0.000 0.287 138 K C 1.332 177.935 176.600 0.004 0.000 2.775 138 K CA 0.961 57.251 56.287 0.005 0.000 1.542 138 K CB -1.057 31.449 32.500 0.010 0.000 3.003 138 K HN 0.113 nan 8.250 nan 0.000 0.353 139 Q N 1.828 121.632 119.800 0.006 0.000 2.226 139 Q HA -0.022 4.318 4.340 -0.000 0.000 0.204 139 Q C 1.474 177.477 176.000 0.005 0.000 0.975 139 Q CA 2.142 57.950 55.803 0.009 0.000 0.866 139 Q CB -0.178 28.565 28.738 0.008 0.000 0.915 139 Q HN 0.423 nan 8.270 nan 0.000 0.440 140 K N -0.149 120.251 120.400 -0.001 0.000 2.486 140 K HA 0.035 4.354 4.320 -0.000 0.000 0.194 140 K C 0.760 177.351 176.600 -0.016 0.000 1.033 140 K CA 0.634 56.918 56.287 -0.004 0.000 1.004 140 K CB 0.330 32.827 32.500 -0.004 0.000 0.798 140 K HN 0.212 nan 8.250 nan 0.000 0.495 141 V N -0.586 119.315 119.914 -0.022 0.000 2.599 141 V HA 0.035 4.155 4.120 -0.000 0.000 0.237 141 V C 2.210 178.281 176.094 -0.038 0.000 1.081 141 V CA 1.440 63.711 62.300 -0.048 0.000 1.107 141 V CB -0.258 31.534 31.823 -0.052 0.000 0.808 141 V HN 0.446 nan 8.190 nan 0.000 0.486 142 G N -0.218 108.581 108.800 -0.000 0.000 2.499 142 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.221 142 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.221 142 G C 1.420 176.347 174.900 0.045 0.000 1.109 142 G CA 1.401 46.526 45.100 0.042 0.000 0.749 142 G HN 0.497 nan 8.290 nan 0.000 0.568 143 Q N 0.562 120.372 119.800 0.017 0.000 1.941 143 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 143 Q C 2.452 178.452 176.000 0.000 0.000 0.982 143 Q CA 1.939 57.752 55.803 0.018 0.000 0.839 143 Q CB -0.725 28.019 28.738 0.010 0.000 0.904 143 Q HN 0.219 nan 8.270 nan 0.000 0.427 144 V N 1.359 121.258 119.914 -0.024 0.000 3.383 144 V HA -0.076 4.044 4.120 -0.000 0.000 0.272 144 V C 2.005 178.037 176.094 -0.102 0.000 1.181 144 V CA 1.087 63.363 62.300 -0.040 0.000 1.171 144 V CB -1.455 30.349 31.823 -0.033 0.000 0.800 144 V HN 0.487 nan 8.190 nan 0.000 0.515 145 A N 0.717 123.471 122.820 -0.112 0.000 1.854 145 A HA 0.046 4.366 4.320 -0.000 0.000 0.214 145 A C 2.460 179.890 177.584 -0.258 0.000 1.192 145 A CA 1.682 53.593 52.037 -0.210 0.000 0.611 145 A CB -0.754 18.154 19.000 -0.153 0.000 0.832 145 A HN 0.527 nan 8.150 nan 0.000 0.442 146 A N 0.452 123.234 122.820 -0.063 0.000 1.858 146 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 146 A C 1.861 179.437 177.584 -0.012 0.000 1.190 146 A CA 1.706 53.778 52.037 0.058 0.000 0.617 146 A CB -1.139 17.976 19.000 0.191 0.000 0.827 146 A HN 0.710 nan 8.150 nan 0.000 0.443 147 N N -0.065 118.630 118.700 -0.009 0.000 2.089 147 N HA -0.220 4.520 4.740 -0.000 0.000 0.198 147 N C 1.560 177.050 175.510 -0.033 0.000 1.017 147 N CA 1.658 54.701 53.050 -0.011 0.000 0.880 147 N CB -0.398 38.089 38.487 -0.001 0.000 1.042 147 N HN 0.392 nan 8.380 nan 0.000 0.446 148 I N 1.226 121.757 120.570 -0.065 0.000 2.315 148 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 148 I C 2.484 178.547 176.117 -0.090 0.000 1.117 148 I CA 1.235 62.493 61.300 -0.071 0.000 1.404 148 I CB -0.895 37.045 38.000 -0.100 0.000 1.071 148 I HN 0.292 nan 8.210 nan 0.000 0.419 149 R N 1.752 122.186 120.500 -0.110 0.000 2.240 149 R HA 0.123 4.463 4.340 -0.000 0.000 0.203 149 R C 2.188 178.466 176.300 -0.036 0.000 1.011 149 R CA 1.039 57.092 56.100 -0.079 0.000 1.007 149 R CB -0.362 29.886 30.300 -0.086 0.000 0.911 149 R HN 0.135 nan 8.270 nan 0.000 0.468 150 A N 2.225 125.031 122.820 -0.023 0.000 1.948 150 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 150 A C 1.920 179.491 177.584 -0.021 0.000 1.177 150 A CA 1.391 53.425 52.037 -0.004 0.000 0.636 150 A CB -0.492 18.510 19.000 0.003 0.000 0.815 150 A HN 0.369 nan 8.150 nan 0.000 0.449 151 I N -1.297 119.231 120.570 -0.068 0.000 3.102 151 I HA -0.039 4.131 4.170 -0.000 0.000 0.278 151 I C 0.347 176.376 176.117 -0.147 0.000 1.316 151 I CA 0.949 62.164 61.300 -0.142 0.000 1.425 151 I CB -1.429 36.429 38.000 -0.235 0.000 1.073 151 I HN 0.121 nan 8.210 nan 0.000 0.503 152 R N 2.014 122.478 120.500 -0.059 0.000 2.745 152 R HA 0.130 4.470 4.340 -0.000 0.000 0.290 152 R C -0.468 175.839 176.300 0.012 0.000 1.260 152 R CA -0.690 55.407 56.100 -0.004 0.000 1.045 152 R CB 1.548 31.818 30.300 -0.050 0.000 1.257 152 R HN 0.127 nan 8.270 nan 0.000 0.400 153 K N 4.554 124.975 120.400 0.035 0.000 2.448 153 K HA 0.125 4.445 4.320 -0.000 0.000 0.278 153 K C -1.720 174.859 176.600 -0.035 0.000 1.009 153 K CA -0.512 55.772 56.287 -0.005 0.000 0.995 153 K CB 0.659 33.165 32.500 0.011 0.000 0.917 153 K HN 0.136 nan 8.250 nan 0.000 0.481 154 P HA -0.145 nan 4.420 nan 0.000 0.208 154 P C 0.631 177.892 177.300 -0.064 0.000 1.200 154 P CA 0.529 63.451 63.100 -0.296 0.000 0.924 154 P CB -0.243 30.926 31.700 -0.885 0.000 0.774 155 S N -0.556 115.098 115.700 -0.077 0.000 2.665 155 S HA 0.111 4.581 4.470 -0.000 0.000 0.264 155 S C 0.556 175.174 174.600 0.029 0.000 1.408 155 S CA 0.898 59.070 58.200 -0.046 0.000 1.011 155 S CB -0.611 62.506 63.200 -0.137 0.000 0.827 155 S HN 0.558 nan 8.310 nan 0.000 0.505 156 A N 1.674 124.509 122.820 0.024 0.000 2.056 156 A HA 0.324 4.644 4.320 -0.000 0.000 0.230 156 A C -0.021 177.652 177.584 0.149 0.000 2.771 156 A CA 0.355 52.442 52.037 0.083 0.000 1.995 156 A CB -1.105 17.956 19.000 0.101 0.000 0.355 156 A HN 1.777 nan 8.150 nan 0.000 0.878 157 Y N 1.099 121.333 120.300 -0.109 0.000 4.324 157 Y HA -0.267 4.283 4.550 -0.000 0.000 0.224 157 Y C 0.069 175.939 175.900 -0.051 0.000 1.113 157 Y CA 2.283 60.321 58.100 -0.103 0.000 1.887 157 Y CB -2.501 35.968 38.460 0.016 0.000 1.602 157 Y HN 1.275 nan 8.280 nan 0.000 0.654 158 H N -1.606 117.599 119.070 0.224 0.000 5.602 158 H HA 0.160 4.716 4.556 -0.000 0.000 0.687 158 H C 0.354 175.760 175.328 0.129 0.000 1.564 158 H CA 0.823 56.973 56.048 0.170 0.000 1.258 158 H CB -0.860 28.971 29.762 0.115 0.000 3.576 158 H HN 0.388 nan 8.280 nan 0.000 0.562 159 E N 1.605 121.969 120.200 0.274 0.000 0.325 159 E HA 0.054 4.404 4.350 -0.000 0.000 0.132 159 E C -0.680 176.043 176.600 0.204 0.000 2.533 159 E CA 0.561 57.060 56.400 0.165 0.000 1.499 159 E CB -0.343 29.415 29.700 0.097 0.000 0.381 159 E HN 0.496 nan 8.360 nan 0.000 0.903 160 K N 0.774 121.258 120.400 0.140 0.000 2.343 160 K HA 0.530 4.850 4.320 -0.000 0.000 0.250 160 K C 0.457 177.319 176.600 0.436 0.000 1.087 160 K CA 0.044 56.431 56.287 0.168 0.000 0.853 160 K CB -0.507 31.955 32.500 -0.064 0.000 1.133 160 K HN 0.860 nan 8.250 nan 0.000 0.509 161 G N -0.257 108.888 108.800 0.575 0.000 2.692 161 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 161 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 161 G C -0.520 174.620 174.900 0.400 0.000 1.243 161 G CA -0.915 44.421 45.100 0.394 0.000 0.782 161 G HN 0.452 nan 8.290 nan 0.000 0.625 162 I N 1.108 121.788 120.570 0.183 0.000 2.496 162 I HA 0.377 4.547 4.170 -0.000 0.000 0.285 162 I C 0.026 176.238 176.117 0.159 0.000 1.080 162 I CA -0.111 61.301 61.300 0.187 0.000 1.404 162 I CB 0.496 38.519 38.000 0.038 0.000 1.403 162 I HN 0.399 nan 8.210 nan 0.000 0.539 163 Y N 4.716 125.069 120.300 0.089 0.000 2.485 163 Y HA 0.292 4.842 4.550 -0.000 0.000 0.345 163 Y C 0.242 176.225 175.900 0.138 0.000 0.998 163 Y CA -0.791 57.392 58.100 0.138 0.000 1.059 163 Y CB 0.975 39.508 38.460 0.123 0.000 1.234 163 Y HN 0.340 nan 8.280 nan 0.000 0.461 164 Y N 1.257 121.653 120.300 0.159 0.000 2.114 164 Y HA 0.114 4.664 4.550 -0.000 0.000 0.284 164 Y C 1.664 177.620 175.900 0.094 0.000 1.119 164 Y CA 2.324 60.478 58.100 0.090 0.000 1.108 164 Y CB -0.014 38.479 38.460 0.056 0.000 0.995 164 Y HN 0.680 nan 8.280 nan 0.000 0.491 165 A N -1.782 121.219 122.820 0.301 0.000 2.378 165 A HA 0.298 4.618 4.320 -0.000 0.000 0.221 165 A C 0.999 178.674 177.584 0.151 0.000 2.879 165 A CA 0.229 52.372 52.037 0.177 0.000 1.617 165 A CB -1.399 17.682 19.000 0.135 0.000 0.198 165 A HN 0.419 nan 8.150 nan 0.000 0.588 166 G N 0.174 109.086 108.800 0.186 0.000 2.608 166 G HA2 0.487 4.447 3.960 -0.000 0.000 0.212 166 G HA3 0.487 4.447 3.960 -0.000 0.000 0.212 166 G C -0.055 174.925 174.900 0.134 0.000 1.572 166 G CA 0.201 45.377 45.100 0.127 0.000 1.064 166 G HN 0.410 nan 8.290 nan 0.000 0.556 167 E N 0.552 120.834 120.200 0.136 0.000 2.294 167 E HA 0.246 4.596 4.350 -0.000 0.000 0.272 167 E C -2.648 174.052 176.600 0.166 0.000 0.896 167 E CA -1.361 55.113 56.400 0.123 0.000 0.802 167 E CB 2.460 32.198 29.700 0.062 0.000 1.267 167 E HN 0.327 nan 8.360 nan 0.000 0.406 168 P HA 0.009 nan 4.420 nan 0.000 0.269 168 P C -0.215 177.160 177.300 0.127 0.000 1.252 168 P CA -0.220 63.081 63.100 0.335 0.000 0.780 168 P CB 0.713 32.721 31.700 0.513 0.000 0.829 169 V N 6.548 126.622 119.914 0.267 0.000 2.381 169 V HA -0.017 4.103 4.120 -0.000 0.000 0.257 169 V C 2.145 178.380 176.094 0.235 0.000 1.057 169 V CA -0.457 61.933 62.300 0.150 0.000 1.013 169 V CB -0.177 31.735 31.823 0.148 0.000 1.069 169 V HN 0.638 nan 8.190 nan 0.000 0.484 170 R N 4.790 125.203 120.500 -0.146 0.000 2.265 170 R HA -0.195 4.145 4.340 -0.000 0.000 0.256 170 R C 0.329 176.939 176.300 0.516 0.000 1.120 170 R CA 2.958 59.029 56.100 -0.048 0.000 0.956 170 R CB -1.491 28.774 30.300 -0.058 0.000 0.925 170 R HN 1.427 nan 8.270 nan 0.000 0.448 171 L N 0.000 121.447 121.223 0.373 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