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 3b63_1_K DATA FIRST_RESID 1 DATA SEQUENCE TALVCDNGSG LVKAGFAGDD APRAVFPSIV GRPRHQGVMV GMGQKDSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEHGI ITNWDDMEKI WHHTFYNELR VAPEEHPTLL DATA SEQUENCE TEAPLNPKAN REKMTQIMFE TFNVPAMYVA IQAVLSLYAS GRTTGIVLDS DATA SEQUENCE GDGVTHNVPI YEGYALPHAI MRLDLAGRDL TDYLMKILTE RGYSFVTTAE DATA SEQUENCE REIVRDIKEK LCYVALDFEN EMATAASSSS LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPETLFQPS FIGMESAGIH ETTYNSIMKC DIDIRKDLYA NNVMSGGTTM DATA SEQUENCE YPGIADRMQK EITALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WITKQEYDEA GPSIV 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.888 174.700 0.313 0.000 1.109 1 T CA 0.000 62.273 62.100 0.289 0.000 1.349 1 T CB 0.000 68.906 68.868 0.064 0.000 0.612 2 A N 1.594 124.474 122.820 0.101 0.000 2.346 2 A HA 0.748 5.069 4.320 0.002 0.000 0.252 2 A C -0.438 177.141 177.584 -0.008 0.000 1.089 2 A CA -0.035 51.984 52.037 -0.029 0.000 0.797 2 A CB 0.029 18.975 19.000 -0.090 0.000 1.047 2 A HN 0.467 nan 8.150 nan 0.000 0.494 3 L N 0.381 121.573 121.223 -0.051 0.000 2.370 3 L HA 0.650 4.991 4.340 0.002 0.000 0.266 3 L C -1.025 175.860 176.870 0.025 0.000 1.002 3 L CA -0.897 53.873 54.840 -0.117 0.000 0.818 3 L CB 2.129 44.082 42.059 -0.176 0.000 1.325 3 L HN 0.404 nan 8.230 nan 0.000 0.418 4 V N 0.962 120.897 119.914 0.036 0.000 2.638 4 V HA 0.457 4.578 4.120 0.002 0.000 0.306 4 V C -1.026 175.198 176.094 0.216 0.000 1.052 4 V CA -0.576 61.720 62.300 -0.007 0.000 0.885 4 V CB 2.074 33.646 31.823 -0.419 0.000 0.999 4 V HN 0.887 nan 8.190 nan 0.000 0.424 5 C N 4.152 123.527 119.300 0.126 0.000 2.505 5 C HA 0.706 5.167 4.460 0.002 0.000 0.342 5 C C -1.294 173.762 174.990 0.109 0.000 1.121 5 C CA -0.426 58.665 59.018 0.123 0.000 1.306 5 C CB 0.546 28.238 27.740 -0.079 0.000 1.897 5 C HN 1.042 nan 8.230 nan 0.000 0.446 6 D N 4.189 124.698 120.400 0.183 0.000 2.502 6 D HA 0.389 5.030 4.640 0.002 0.000 0.249 6 D C -0.652 175.703 176.300 0.092 0.000 1.092 6 D CA -0.058 54.038 54.000 0.161 0.000 0.839 6 D CB 0.907 41.864 40.800 0.261 0.000 1.264 6 D HN 0.599 nan 8.370 nan 0.000 0.511 7 N N 3.226 121.986 118.700 0.099 0.000 2.609 7 N HA 0.375 5.117 4.740 0.002 0.000 0.234 7 N C 0.004 175.543 175.510 0.049 0.000 1.001 7 N CA -0.471 52.629 53.050 0.083 0.000 0.926 7 N CB 1.751 40.345 38.487 0.178 0.000 1.130 7 N HN 0.503 nan 8.380 nan 0.000 0.510 8 G N 0.018 108.828 108.800 0.016 0.000 2.528 8 G HA2 0.153 4.115 3.960 0.002 0.000 0.289 8 G HA3 0.153 4.115 3.960 0.002 0.000 0.289 8 G C 0.668 175.563 174.900 -0.008 0.000 1.192 8 G CA -0.415 44.691 45.100 0.011 0.000 0.921 8 G HN 0.355 nan 8.290 nan 0.000 0.512 9 S N -0.329 115.358 115.700 -0.022 0.000 2.522 9 S HA 0.039 4.511 4.470 0.002 0.000 0.227 9 S C 1.838 176.435 174.600 -0.005 0.000 0.986 9 S CA 0.798 58.964 58.200 -0.055 0.000 0.929 9 S CB 0.320 63.430 63.200 -0.151 0.000 0.769 9 S HN 0.829 nan 8.310 nan 0.000 0.529 10 G N 0.397 109.207 108.800 0.017 0.000 2.868 10 G HA2 0.363 4.324 3.960 0.002 0.000 0.201 10 G HA3 0.363 4.324 3.960 0.002 0.000 0.201 10 G C -0.034 174.895 174.900 0.048 0.000 1.130 10 G CA -0.111 45.046 45.100 0.094 0.000 0.777 10 G HN 0.221 nan 8.290 nan 0.000 0.680 11 L N 1.917 123.138 121.223 -0.003 0.000 2.329 11 L HA 0.614 4.955 4.340 0.002 0.000 0.279 11 L C -0.388 176.412 176.870 -0.116 0.000 1.014 11 L CA -0.753 54.056 54.840 -0.050 0.000 0.814 11 L CB 1.649 43.707 42.059 -0.001 0.000 1.257 11 L HN -0.108 nan 8.230 nan 0.000 0.424 12 V N 3.190 122.928 119.914 -0.293 0.000 2.481 12 V HA 0.443 4.564 4.120 0.002 0.000 0.286 12 V C -0.138 175.787 176.094 -0.283 0.000 1.042 12 V CA -0.772 61.293 62.300 -0.391 0.000 0.928 12 V CB 1.810 33.082 31.823 -0.917 0.000 0.986 12 V HN 0.604 nan 8.190 nan 0.000 0.462 13 K N 3.426 123.743 120.400 -0.137 0.000 2.535 13 K HA 0.797 5.119 4.320 0.002 0.000 0.253 13 K C -0.406 176.123 176.600 -0.119 0.000 0.953 13 K CA 0.064 56.231 56.287 -0.200 0.000 0.863 13 K CB 1.884 34.266 32.500 -0.197 0.000 1.111 13 K HN 0.889 nan 8.250 nan 0.000 0.431 14 A N 1.457 124.199 122.820 -0.129 0.000 2.387 14 A HA 0.984 5.305 4.320 0.002 0.000 0.298 14 A C -0.086 177.548 177.584 0.083 0.000 1.165 14 A CA -0.147 51.950 52.037 0.101 0.000 0.814 14 A CB 1.499 20.547 19.000 0.081 0.000 1.357 14 A HN 0.708 nan 8.150 nan 0.000 0.443 15 G N -1.416 107.583 108.800 0.331 0.000 2.360 15 G HA2 0.470 4.431 3.960 0.002 0.000 0.276 15 G HA3 0.470 4.431 3.960 0.002 0.000 0.276 15 G C -1.349 173.684 174.900 0.222 0.000 1.256 15 G CA -0.662 44.640 45.100 0.338 0.000 0.890 15 G HN 0.569 nan 8.290 nan 0.000 0.486 16 F N 1.145 121.253 119.950 0.264 0.000 2.410 16 F HA 0.760 5.288 4.527 0.002 0.000 0.324 16 F C 1.170 177.026 175.800 0.094 0.000 1.093 16 F CA 0.194 58.268 58.000 0.123 0.000 1.028 16 F CB 1.438 40.467 39.000 0.048 0.000 1.309 16 F HN 0.657 nan 8.300 nan 0.000 0.499 17 A N 0.185 123.129 122.820 0.206 0.000 2.351 17 A HA 0.469 4.790 4.320 0.002 0.000 0.257 17 A C 1.117 178.740 177.584 0.065 0.000 1.087 17 A CA 0.273 52.332 52.037 0.037 0.000 0.798 17 A CB -0.608 18.433 19.000 0.068 0.000 1.033 17 A HN 1.546 nan 8.150 nan 0.000 0.488 18 G N 0.657 109.445 108.800 -0.019 0.000 2.220 18 G HA2 -0.214 3.747 3.960 0.002 0.000 0.269 18 G HA3 -0.214 3.747 3.960 0.002 0.000 0.269 18 G C 0.013 174.959 174.900 0.077 0.000 0.977 18 G CA 0.491 45.604 45.100 0.022 0.000 0.634 18 G HN 0.850 nan 8.290 nan 0.000 0.539 19 D N 0.842 121.339 120.400 0.163 0.000 2.382 19 D HA 0.230 4.871 4.640 0.002 0.000 0.245 19 D C 1.095 177.586 176.300 0.317 0.000 1.120 19 D CA -0.216 53.931 54.000 0.245 0.000 0.890 19 D CB 0.690 41.713 40.800 0.372 0.000 1.201 19 D HN 0.247 nan 8.370 nan 0.000 0.433 20 D N 0.593 121.129 120.400 0.227 0.000 2.144 20 D HA -0.039 4.603 4.640 0.002 0.000 0.200 20 D C 0.446 176.929 176.300 0.305 0.000 0.978 20 D CA 0.883 55.017 54.000 0.223 0.000 0.833 20 D CB 0.481 41.358 40.800 0.127 0.000 0.961 20 D HN 0.343 nan 8.370 nan 0.000 0.470 21 A N 1.192 124.120 122.820 0.180 0.000 2.449 21 A HA 0.491 4.812 4.320 0.002 0.000 0.302 21 A C -2.574 174.659 177.584 -0.585 0.000 1.048 21 A CA -1.348 50.624 52.037 -0.109 0.000 0.708 21 A CB 1.730 20.675 19.000 -0.092 0.000 1.274 21 A HN -0.200 nan 8.150 nan 0.000 0.410 22 P HA 0.071 nan 4.420 nan 0.000 0.265 22 P C 0.137 177.000 177.300 -0.727 0.000 1.193 22 P CA 0.110 62.256 63.100 -1.591 0.000 0.765 22 P CB 0.982 31.697 31.700 -1.641 0.000 0.823 23 R N 2.976 123.198 120.500 -0.463 0.000 2.127 23 R HA 0.189 4.530 4.340 0.002 0.000 0.217 23 R C 0.518 176.735 176.300 -0.138 0.000 1.074 23 R CA 1.044 57.044 56.100 -0.166 0.000 0.991 23 R CB -0.238 30.089 30.300 0.045 0.000 0.895 23 R HN 0.614 nan 8.270 nan 0.000 0.450 24 A N 0.201 122.934 122.820 -0.145 0.000 2.311 24 A HA 0.573 4.894 4.320 0.002 0.000 0.306 24 A C -1.339 176.248 177.584 0.004 0.000 1.189 24 A CA -0.663 51.367 52.037 -0.013 0.000 0.791 24 A CB 1.660 20.717 19.000 0.095 0.000 1.172 24 A HN 0.011 nan 8.150 nan 0.000 0.481 25 V N 4.065 123.998 119.914 0.032 0.000 2.326 25 V HA 0.586 4.707 4.120 0.002 0.000 0.281 25 V C -0.934 175.268 176.094 0.180 0.000 1.015 25 V CA -0.284 62.026 62.300 0.017 0.000 0.823 25 V CB -0.154 31.644 31.823 -0.043 0.000 1.009 25 V HN 0.768 nan 8.190 nan 0.000 0.436 26 F N 4.698 124.645 119.950 -0.005 0.000 2.569 26 F HA 0.848 5.376 4.527 0.001 0.000 0.312 26 F C -2.929 172.885 175.800 0.023 0.000 1.109 26 F CA -3.435 54.577 58.000 0.021 0.000 0.919 26 F CB 1.759 40.796 39.000 0.061 0.000 1.211 26 F HN 0.216 nan 8.300 nan 0.000 0.446 27 P HA 0.030 nan 4.420 nan 0.000 0.266 27 P C -0.398 176.888 177.300 -0.025 0.000 1.215 27 P CA 0.018 63.127 63.100 0.015 0.000 0.763 27 P CB 1.062 32.779 31.700 0.028 0.000 0.806 28 S N 4.692 120.333 115.700 -0.098 0.000 3.944 28 S HA 0.139 4.611 4.470 0.002 0.000 0.215 28 S C 0.696 175.140 174.600 -0.260 0.000 1.220 28 S CA -0.061 58.063 58.200 -0.126 0.000 0.950 28 S CB -1.204 61.957 63.200 -0.066 0.000 1.615 28 S HN 0.296 nan 8.310 nan 0.000 0.466 29 I N -0.259 120.151 120.570 -0.266 0.000 2.619 29 I HA 0.532 4.704 4.170 0.002 0.000 0.292 29 I C -0.656 175.343 176.117 -0.198 0.000 1.100 29 I CA -1.110 59.941 61.300 -0.415 0.000 1.043 29 I CB 1.375 39.074 38.000 -0.501 0.000 1.239 29 I HN -0.126 nan 8.210 nan 0.000 0.420 30 V N 3.788 123.596 119.914 -0.176 0.000 2.407 30 V HA 0.764 4.886 4.120 0.002 0.000 0.291 30 V C 0.486 176.536 176.094 -0.073 0.000 1.018 30 V CA -0.321 61.923 62.300 -0.094 0.000 0.842 30 V CB 1.648 33.420 31.823 -0.085 0.000 0.996 30 V HN 1.007 nan 8.190 nan 0.000 0.426 31 G N 3.897 112.683 108.800 -0.023 0.000 2.461 31 G HA2 0.730 4.691 3.960 0.002 0.000 0.323 31 G HA3 0.730 4.691 3.960 0.002 0.000 0.323 31 G C -0.885 174.020 174.900 0.009 0.000 1.229 31 G CA -0.764 44.336 45.100 0.001 0.000 0.941 31 G HN 0.515 nan 8.290 nan 0.000 0.477 32 R N 2.134 122.626 120.500 -0.013 0.000 2.514 32 R HA 0.515 4.857 4.340 0.002 0.000 0.301 32 R C -2.260 174.032 176.300 -0.014 0.000 0.962 32 R CA -1.985 54.093 56.100 -0.036 0.000 0.882 32 R CB 1.885 32.156 30.300 -0.049 0.000 1.143 32 R HN 0.347 nan 8.270 nan 0.000 0.452 33 P HA 0.041 nan 4.420 nan 0.000 0.269 33 P C -0.567 176.703 177.300 -0.050 0.000 1.209 33 P CA 0.006 63.114 63.100 0.013 0.000 0.776 33 P CB 0.765 32.486 31.700 0.034 0.000 0.876 34 R N 0.913 121.346 120.500 -0.112 0.000 2.388 34 R HA 0.177 4.518 4.340 0.002 0.000 0.247 34 R C -0.011 175.927 176.300 -0.603 0.000 0.931 34 R CA 0.024 55.944 56.100 -0.301 0.000 1.082 34 R CB -0.235 29.870 30.300 -0.326 0.000 1.135 34 R HN 0.693 nan 8.270 nan 0.000 0.525 35 H N -1.373 117.700 119.070 0.004 0.000 3.017 35 H HA 0.154 4.710 4.556 0.001 0.000 0.346 35 H C -0.777 174.550 175.328 -0.001 0.000 1.286 35 H CA -0.964 55.085 56.048 0.003 0.000 1.120 35 H CB 0.810 30.577 29.762 0.008 0.000 1.860 35 H HN -0.234 nan 8.280 nan 0.000 0.542 36 Q N 1.371 121.244 119.800 0.123 0.000 3.004 36 Q HA 0.181 4.523 4.340 0.002 0.000 0.256 36 Q C 0.224 176.268 176.000 0.073 0.000 1.387 36 Q CA -0.117 55.725 55.803 0.066 0.000 0.962 36 Q CB -0.312 28.449 28.738 0.039 0.000 1.676 36 Q HN 0.776 nan 8.270 nan 0.000 0.568 37 G N 1.187 110.041 108.800 0.090 0.000 2.915 37 G HA2 0.264 4.225 3.960 0.002 0.000 0.298 37 G HA3 0.264 4.225 3.960 0.002 0.000 0.298 37 G C 0.512 175.447 174.900 0.058 0.000 0.837 37 G CA -0.539 44.612 45.100 0.086 0.000 1.752 37 G HN 0.399 nan 8.290 nan 0.000 0.526 38 V N 1.650 121.586 119.914 0.035 0.000 2.459 38 V HA 0.061 4.182 4.120 0.002 0.000 0.255 38 V C 0.803 176.916 176.094 0.033 0.000 1.015 38 V CA -0.601 61.717 62.300 0.029 0.000 1.163 38 V CB -0.626 31.207 31.823 0.017 0.000 1.109 38 V HN 0.500 nan 8.190 nan 0.000 0.473 39 M N 4.538 124.169 119.600 0.052 0.000 2.685 39 M HA 0.061 4.542 4.480 0.002 0.000 0.344 39 M C 0.263 176.583 176.300 0.033 0.000 1.754 39 M CA 0.424 55.754 55.300 0.049 0.000 1.263 39 M CB 0.231 32.878 32.600 0.078 0.000 2.042 39 M HN 0.584 nan 8.290 nan 0.000 0.459 40 V N 4.809 124.735 119.914 0.021 0.000 2.459 40 V HA 0.208 4.329 4.120 0.002 0.000 0.255 40 V C 1.377 177.480 176.094 0.015 0.000 1.015 40 V CA 1.173 63.481 62.300 0.014 0.000 1.163 40 V CB -0.953 30.875 31.823 0.007 0.000 1.109 40 V HN 1.124 nan 8.190 nan 0.000 0.473 41 G N 3.927 112.738 108.800 0.018 0.000 2.935 41 G HA2 -0.054 3.907 3.960 0.002 0.000 0.213 41 G HA3 -0.054 3.907 3.960 0.002 0.000 0.213 41 G C -0.459 174.455 174.900 0.024 0.000 0.984 41 G CA -0.323 44.788 45.100 0.018 0.000 0.790 41 G HN 0.479 nan 8.290 nan 0.000 0.538 42 M N 0.317 119.936 119.600 0.031 0.000 2.719 42 M HA 0.734 5.216 4.480 0.002 0.000 0.291 42 M C 0.994 177.312 176.300 0.030 0.000 1.264 42 M CA 0.169 55.491 55.300 0.037 0.000 0.811 42 M CB 1.302 33.937 32.600 0.059 0.000 1.756 42 M HN 0.247 nan 8.290 nan 0.000 0.464 43 G N -0.627 108.188 108.800 0.025 0.000 2.546 43 G HA2 0.367 4.328 3.960 0.002 0.000 0.239 43 G HA3 0.367 4.328 3.960 0.002 0.000 0.239 43 G C -0.616 174.291 174.900 0.011 0.000 1.476 43 G CA -0.446 44.663 45.100 0.015 0.000 1.064 43 G HN 0.533 nan 8.290 nan 0.000 0.561 44 Q N -0.061 119.737 119.800 -0.004 0.000 2.327 44 Q HA 0.304 4.645 4.340 0.002 0.000 0.254 44 Q C -0.400 175.569 176.000 -0.052 0.000 0.952 44 Q CA 0.097 55.888 55.803 -0.020 0.000 0.884 44 Q CB 1.667 30.392 28.738 -0.022 0.000 1.224 44 Q HN 0.225 nan 8.270 nan 0.000 0.422 45 K N 2.140 122.479 120.400 -0.102 0.000 2.371 45 K HA 0.126 4.448 4.320 0.002 0.000 0.251 45 K C 0.203 176.635 176.600 -0.280 0.000 0.934 45 K CA -0.335 55.821 56.287 -0.218 0.000 0.798 45 K CB 1.448 33.742 32.500 -0.343 0.000 1.204 45 K HN 0.625 nan 8.250 nan 0.000 0.427 46 D N 0.353 120.591 120.400 -0.271 0.000 2.165 46 D HA -0.034 4.608 4.640 0.002 0.000 0.213 46 D C 0.035 176.182 176.300 -0.254 0.000 0.983 46 D CA 0.414 54.287 54.000 -0.212 0.000 0.881 46 D CB 0.204 40.919 40.800 -0.142 0.000 1.028 46 D HN 0.177 nan 8.370 nan 0.000 0.457 47 S N -1.456 114.072 115.700 -0.287 0.000 2.536 47 S HA 0.488 4.959 4.470 0.002 0.000 0.287 47 S C -1.858 172.573 174.600 -0.282 0.000 1.101 47 S CA -0.665 57.405 58.200 -0.216 0.000 0.950 47 S CB 0.867 63.997 63.200 -0.116 0.000 1.056 47 S HN 0.138 nan 8.310 nan 0.000 0.481 48 Y N 1.853 122.104 120.300 -0.083 0.000 2.341 48 Y HA 0.565 5.116 4.550 0.002 0.000 0.337 48 Y C 0.132 175.944 175.900 -0.147 0.000 1.014 48 Y CA -0.793 57.238 58.100 -0.114 0.000 1.111 48 Y CB 1.393 39.799 38.460 -0.089 0.000 1.194 48 Y HN 0.312 nan 8.280 nan 0.000 0.462 49 V N 3.122 123.002 119.914 -0.057 0.000 2.547 49 V HA 0.713 4.834 4.120 0.002 0.000 0.299 49 V C 0.711 176.746 176.094 -0.098 0.000 1.040 49 V CA -0.090 62.139 62.300 -0.118 0.000 0.913 49 V CB 1.032 32.717 31.823 -0.230 0.000 0.992 49 V HN 1.067 nan 8.190 nan 0.000 0.449 50 G N 4.239 113.053 108.800 0.023 0.000 2.611 50 G HA2 -0.366 3.595 3.960 0.002 0.000 0.301 50 G HA3 -0.366 3.595 3.960 0.002 0.000 0.301 50 G C 0.521 175.425 174.900 0.006 0.000 1.233 50 G CA 1.035 46.192 45.100 0.095 0.000 0.993 50 G HN 0.766 nan 8.290 nan 0.000 0.553 51 D N 0.351 120.769 120.400 0.030 0.000 2.116 51 D HA 0.007 4.648 4.640 0.002 0.000 0.193 51 D C 2.288 178.537 176.300 -0.084 0.000 0.998 51 D CA 1.684 55.677 54.000 -0.011 0.000 0.836 51 D CB -0.083 40.726 40.800 0.016 0.000 0.951 51 D HN 0.572 nan 8.370 nan 0.000 0.449 52 E N 0.044 120.162 120.200 -0.136 0.000 2.051 52 E HA -0.169 4.183 4.350 0.002 0.000 0.192 52 E C 2.187 178.564 176.600 -0.372 0.000 0.991 52 E CA 0.909 57.134 56.400 -0.291 0.000 0.799 52 E CB -0.126 29.348 29.700 -0.378 0.000 0.748 52 E HN 0.272 nan 8.360 nan 0.000 0.449 53 A N 0.775 123.473 122.820 -0.203 0.000 2.070 53 A HA -0.227 4.094 4.320 0.002 0.000 0.220 53 A C 2.015 179.544 177.584 -0.091 0.000 1.159 53 A CA 1.491 53.475 52.037 -0.089 0.000 0.656 53 A CB -0.255 18.739 19.000 -0.011 0.000 0.800 53 A HN 0.103 nan 8.150 nan 0.000 0.453 54 Q N 0.176 119.920 119.800 -0.093 0.000 2.250 54 Q HA -0.046 4.296 4.340 0.002 0.000 0.200 54 Q C 2.231 178.191 176.000 -0.066 0.000 0.941 54 Q CA 1.782 57.546 55.803 -0.065 0.000 0.872 54 Q CB -0.308 28.405 28.738 -0.042 0.000 0.965 54 Q HN 0.711 nan 8.270 nan 0.000 0.480 55 S N -0.405 115.239 115.700 -0.095 0.000 2.387 55 S HA -0.029 4.442 4.470 0.002 0.000 0.226 55 S C 1.330 175.873 174.600 -0.095 0.000 1.026 55 S CA 0.695 58.842 58.200 -0.088 0.000 0.972 55 S CB -0.149 62.990 63.200 -0.102 0.000 0.814 55 S HN 0.285 nan 8.310 nan 0.000 0.477 56 K N 1.500 121.814 120.400 -0.143 0.000 2.446 56 K HA 0.203 4.524 4.320 0.002 0.000 0.203 56 K C 1.843 178.416 176.600 -0.045 0.000 1.027 56 K CA -0.127 56.093 56.287 -0.112 0.000 1.166 56 K CB 0.106 32.483 32.500 -0.205 0.000 0.869 56 K HN 0.559 nan 8.250 nan 0.000 0.504 57 R N 0.241 120.718 120.500 -0.038 0.000 2.170 57 R HA -0.138 4.203 4.340 0.002 0.000 0.242 57 R C 1.879 178.185 176.300 0.010 0.000 1.145 57 R CA 1.688 57.780 56.100 -0.012 0.000 0.984 57 R CB -0.907 29.384 30.300 -0.016 0.000 0.869 57 R HN 0.157 nan 8.270 nan 0.000 0.455 58 G N 3.066 111.873 108.800 0.012 0.000 2.491 58 G HA2 -0.279 3.682 3.960 0.002 0.000 0.218 58 G HA3 -0.279 3.682 3.960 0.002 0.000 0.218 58 G C 1.583 176.509 174.900 0.045 0.000 1.180 58 G CA 1.196 46.312 45.100 0.026 0.000 0.774 58 G HN 0.559 nan 8.290 nan 0.000 0.562 59 I N -1.121 119.483 120.570 0.057 0.000 3.334 59 I HA 0.325 4.497 4.170 0.002 0.000 0.282 59 I C 0.576 176.737 176.117 0.074 0.000 1.313 59 I CA -0.042 61.314 61.300 0.095 0.000 1.396 59 I CB -0.244 37.830 38.000 0.122 0.000 1.054 59 I HN -0.001 nan 8.210 nan 0.000 0.495 60 L N 0.560 121.813 121.223 0.049 0.000 2.341 60 L HA 0.502 4.843 4.340 0.002 0.000 0.267 60 L C 0.185 177.059 176.870 0.007 0.000 1.022 60 L CA -0.814 54.047 54.840 0.035 0.000 0.844 60 L CB 1.637 43.726 42.059 0.050 0.000 1.436 60 L HN 0.079 nan 8.230 nan 0.000 0.483 61 T N -0.559 113.993 114.554 -0.003 0.000 3.250 61 T HA 0.506 4.857 4.350 0.002 0.000 0.391 61 T C -0.285 174.406 174.700 -0.016 0.000 1.502 61 T CA -0.526 61.568 62.100 -0.011 0.000 1.320 61 T CB -0.241 68.615 68.868 -0.021 0.000 1.102 61 T HN 0.216 nan 8.240 nan 0.000 0.610 62 L N 2.273 123.486 121.223 -0.017 0.000 2.452 62 L HA 0.517 4.858 4.340 0.002 0.000 0.267 62 L C 0.404 177.252 176.870 -0.037 0.000 1.188 62 L CA -0.151 54.657 54.840 -0.053 0.000 0.821 62 L CB 0.540 42.556 42.059 -0.071 0.000 1.102 62 L HN 0.549 nan 8.230 nan 0.000 0.470 63 K N 1.855 122.198 120.400 -0.095 0.000 2.578 63 K HA 0.419 4.740 4.320 0.002 0.000 0.269 63 K C -1.880 174.653 176.600 -0.111 0.000 0.941 63 K CA -0.770 55.509 56.287 -0.013 0.000 0.847 63 K CB 1.903 34.392 32.500 -0.018 0.000 1.397 63 K HN 0.136 nan 8.250 nan 0.000 0.422 64 Y N 1.025 121.281 120.300 -0.073 0.000 2.331 64 Y HA 0.254 4.805 4.550 0.001 0.000 0.338 64 Y C -1.787 174.037 175.900 -0.127 0.000 0.976 64 Y CA -2.130 55.911 58.100 -0.098 0.000 1.137 64 Y CB 1.318 39.713 38.460 -0.107 0.000 1.172 64 Y HN 0.470 nan 8.280 nan 0.000 0.478 65 P HA -0.008 nan 4.420 nan 0.000 0.220 65 P C -0.313 176.875 177.300 -0.186 0.000 1.152 65 P CA 1.197 64.202 63.100 -0.157 0.000 0.812 65 P CB 0.485 32.032 31.700 -0.254 0.000 0.792 66 I N 0.345 120.839 120.570 -0.127 0.000 2.307 66 I HA 0.181 4.353 4.170 0.002 0.000 0.287 66 I C 0.416 176.479 176.117 -0.091 0.000 1.054 66 I CA -0.453 60.776 61.300 -0.119 0.000 1.218 66 I CB 0.635 38.580 38.000 -0.092 0.000 1.398 66 I HN -0.196 nan 8.210 nan 0.000 0.475 67 E N 5.872 126.014 120.200 -0.096 0.000 2.133 67 E HA 0.209 4.560 4.350 0.002 0.000 0.274 67 E C -0.225 176.323 176.600 -0.086 0.000 0.930 67 E CA -0.558 55.749 56.400 -0.155 0.000 0.770 67 E CB 0.700 30.364 29.700 -0.061 0.000 1.104 67 E HN 0.473 nan 8.360 nan 0.000 0.403 68 H N 2.489 121.532 119.070 -0.044 0.000 2.626 68 H HA -0.260 4.297 4.556 0.002 0.000 0.317 68 H C 1.070 176.414 175.328 0.027 0.000 1.140 68 H CA 1.104 57.138 56.048 -0.023 0.000 1.134 68 H CB -1.338 28.405 29.762 -0.031 0.000 1.486 68 H HN 0.965 nan 8.280 nan 0.000 0.417 69 G N -1.120 107.725 108.800 0.075 0.000 2.253 69 G HA2 -0.313 3.649 3.960 0.002 0.000 0.251 69 G HA3 -0.313 3.649 3.960 0.002 0.000 0.251 69 G C 0.333 175.268 174.900 0.058 0.000 0.998 69 G CA 0.314 45.469 45.100 0.092 0.000 0.621 69 G HN 0.420 nan 8.290 nan 0.000 0.524 70 I N 1.428 122.027 120.570 0.048 0.000 2.664 70 I HA 0.509 4.681 4.170 0.002 0.000 0.308 70 I C 0.838 176.922 176.117 -0.056 0.000 0.984 70 I CA -1.397 59.920 61.300 0.029 0.000 1.213 70 I CB 1.338 39.372 38.000 0.058 0.000 1.379 70 I HN 0.029 nan 8.210 nan 0.000 0.501 71 I N 3.516 124.015 120.570 -0.119 0.000 2.312 71 I HA 0.189 4.361 4.170 0.002 0.000 0.290 71 I C 0.981 176.933 176.117 -0.274 0.000 1.008 71 I CA -0.038 61.048 61.300 -0.357 0.000 1.226 71 I CB 1.316 38.822 38.000 -0.823 0.000 1.371 71 I HN 0.576 nan 8.210 nan 0.000 0.468 72 T N 3.322 117.743 114.554 -0.222 0.000 3.051 72 T HA 0.047 4.399 4.350 0.002 0.000 0.255 72 T C 0.509 175.133 174.700 -0.127 0.000 1.085 72 T CA 0.616 62.652 62.100 -0.107 0.000 1.109 72 T CB -0.189 68.648 68.868 -0.052 0.000 0.921 72 T HN 0.459 nan 8.240 nan 0.000 0.488 73 N N -0.682 117.859 118.700 -0.266 0.000 2.430 73 N HA 0.272 5.013 4.740 0.002 0.000 0.290 73 N C -0.942 174.374 175.510 -0.324 0.000 1.063 73 N CA -0.664 52.277 53.050 -0.182 0.000 0.883 73 N CB 1.009 39.437 38.487 -0.099 0.000 1.465 73 N HN 0.051 nan 8.380 nan 0.000 0.493 74 W N 1.180 122.452 121.300 -0.046 0.000 2.737 74 W HA 0.133 4.794 4.660 0.003 0.000 0.262 74 W C 1.669 178.146 176.519 -0.070 0.000 1.282 74 W CA -0.070 57.236 57.345 -0.065 0.000 1.386 74 W CB 0.273 29.724 29.460 -0.014 0.000 1.099 74 W HN 0.671 nan 8.180 nan 0.000 0.621 75 D N 0.608 121.076 120.400 0.114 0.000 2.084 75 D HA -0.226 4.415 4.640 0.002 0.000 0.194 75 D C 1.592 177.894 176.300 0.004 0.000 0.990 75 D CA 2.064 56.100 54.000 0.059 0.000 0.826 75 D CB -0.024 40.796 40.800 0.033 0.000 0.971 75 D HN -0.120 nan 8.370 nan 0.000 0.453 76 D N -0.571 119.798 120.400 -0.053 0.000 2.144 76 D HA -0.125 4.516 4.640 0.002 0.000 0.200 76 D C 1.950 178.145 176.300 -0.174 0.000 0.978 76 D CA 0.556 54.499 54.000 -0.095 0.000 0.833 76 D CB -0.333 40.402 40.800 -0.109 0.000 0.961 76 D HN 0.263 nan 8.370 nan 0.000 0.470 77 M N 1.038 120.464 119.600 -0.291 0.000 2.065 77 M HA -0.165 4.316 4.480 0.002 0.000 0.259 77 M C 1.944 177.928 176.300 -0.527 0.000 1.069 77 M CA 1.557 56.501 55.300 -0.593 0.000 1.110 77 M CB -0.223 31.905 32.600 -0.787 0.000 1.328 77 M HN -0.042 nan 8.290 nan 0.000 0.405 78 E N -0.383 119.759 120.200 -0.097 0.000 2.038 78 E HA -0.260 4.091 4.350 0.002 0.000 0.195 78 E C 1.885 178.686 176.600 0.334 0.000 1.000 78 E CA 1.598 58.144 56.400 0.243 0.000 0.803 78 E CB -0.071 29.775 29.700 0.244 0.000 0.750 78 E HN 0.502 nan 8.360 nan 0.000 0.448 79 K N 0.194 120.695 120.400 0.168 0.000 2.209 79 K HA -0.111 4.210 4.320 0.002 0.000 0.204 79 K C 2.167 178.895 176.600 0.213 0.000 1.048 79 K CA 1.003 57.400 56.287 0.184 0.000 0.940 79 K CB -0.100 32.441 32.500 0.069 0.000 0.729 79 K HN 0.271 nan 8.250 nan 0.000 0.451 80 I N -0.215 120.420 120.570 0.108 0.000 2.163 80 I HA -0.287 3.884 4.170 0.002 0.000 0.243 80 I C 1.902 178.224 176.117 0.343 0.000 1.085 80 I CA 1.223 62.637 61.300 0.190 0.000 1.347 80 I CB -0.237 37.755 38.000 -0.014 0.000 1.044 80 I HN 0.331 nan 8.210 nan 0.000 0.408 81 W N 0.078 121.486 121.300 0.180 0.000 2.476 81 W HA -0.102 4.560 4.660 0.003 0.000 0.281 81 W C 2.541 178.813 176.519 -0.411 0.000 1.230 81 W CA 0.870 58.129 57.345 -0.144 0.000 1.287 81 W CB -1.405 28.015 29.460 -0.066 0.000 1.108 81 W HN 0.298 nan 8.180 nan 0.000 0.567 82 H N -1.136 118.000 119.070 0.111 0.000 2.352 82 H HA -0.220 4.338 4.556 0.002 0.000 0.299 82 H C 2.233 177.704 175.328 0.239 0.000 1.097 82 H CA 2.605 58.789 56.048 0.227 0.000 1.311 82 H CB -0.222 29.821 29.762 0.470 0.000 1.377 82 H HN 0.029 nan 8.280 nan 0.000 0.504 83 H N -0.681 118.518 119.070 0.214 0.000 2.353 83 H HA -0.089 4.469 4.556 0.003 0.000 0.300 83 H C 2.012 177.254 175.328 -0.143 0.000 1.090 83 H CA 2.139 58.206 56.048 0.033 0.000 1.327 83 H CB -0.308 29.431 29.762 -0.039 0.000 1.383 83 H HN 0.350 nan 8.280 nan 0.000 0.508 84 T N 0.497 114.904 114.554 -0.246 0.000 2.652 84 T HA -0.160 4.191 4.350 0.002 0.000 0.267 84 T C 1.629 176.122 174.700 -0.345 0.000 1.039 84 T CA 1.628 63.556 62.100 -0.285 0.000 1.153 84 T CB -0.546 68.239 68.868 -0.138 0.000 0.863 84 T HN 0.138 nan 8.240 nan 0.000 0.428 85 F N 0.670 120.479 119.950 -0.235 0.000 2.000 85 F HA 0.041 4.570 4.527 0.003 0.000 0.295 85 F C 2.327 177.930 175.800 -0.328 0.000 1.159 85 F CA 0.707 58.485 58.000 -0.370 0.000 1.171 85 F CB -1.375 37.274 39.000 -0.585 0.000 0.971 85 F HN 0.152 nan 8.300 nan 0.000 0.479 86 Y N -0.291 119.967 120.300 -0.070 0.000 2.457 86 Y HA -0.072 4.479 4.550 0.002 0.000 0.292 86 Y C 1.876 177.716 175.900 -0.101 0.000 1.125 86 Y CA 1.300 59.345 58.100 -0.092 0.000 1.254 86 Y CB -0.657 37.725 38.460 -0.130 0.000 1.012 86 Y HN 0.184 nan 8.280 nan 0.000 0.555 87 N N -1.210 117.466 118.700 -0.041 0.000 2.607 87 N HA -0.058 4.683 4.740 0.002 0.000 0.207 87 N C 1.500 176.869 175.510 -0.236 0.000 1.040 87 N CA 0.341 53.310 53.050 -0.135 0.000 0.947 87 N CB 0.121 38.481 38.487 -0.211 0.000 1.293 87 N HN 0.027 nan 8.380 nan 0.000 0.446 88 E N 1.518 121.456 120.200 -0.438 0.000 2.005 88 E HA -0.010 4.342 4.350 0.002 0.000 0.191 88 E C 2.065 178.565 176.600 -0.167 0.000 0.987 88 E CA 0.844 57.035 56.400 -0.349 0.000 0.814 88 E CB -0.425 28.961 29.700 -0.524 0.000 0.772 88 E HN 0.292 nan 8.360 nan 0.000 0.453 89 L N -0.011 121.124 121.223 -0.147 0.000 2.376 89 L HA 0.044 4.386 4.340 0.002 0.000 0.219 89 L C 0.652 177.497 176.870 -0.042 0.000 1.133 89 L CA 0.368 55.159 54.840 -0.082 0.000 0.816 89 L CB -0.257 41.705 42.059 -0.161 0.000 0.933 89 L HN 0.160 nan 8.230 nan 0.000 0.449 90 R N -0.927 119.537 120.500 -0.060 0.000 3.774 90 R HA -0.130 4.212 4.340 0.002 0.000 0.320 90 R C -0.156 176.125 176.300 -0.031 0.000 1.175 90 R CA 0.594 56.683 56.100 -0.019 0.000 0.849 90 R CB -2.402 27.905 30.300 0.011 0.000 1.365 90 R HN 0.356 nan 8.270 nan 0.000 0.502 91 V N -2.841 117.005 119.914 -0.112 0.000 2.973 91 V HA 0.876 4.998 4.120 0.002 0.000 0.314 91 V C 0.558 176.464 176.094 -0.314 0.000 1.066 91 V CA -0.375 61.847 62.300 -0.130 0.000 1.021 91 V CB 1.947 33.660 31.823 -0.182 0.000 1.076 91 V HN 0.170 nan 8.190 nan 0.000 0.462 92 A N 3.372 126.078 122.820 -0.189 0.000 2.294 92 A HA 0.645 4.967 4.320 0.002 0.000 0.316 92 A C -0.944 176.410 177.584 -0.383 0.000 1.359 92 A CA -1.551 50.291 52.037 -0.324 0.000 0.956 92 A CB 0.203 19.125 19.000 -0.131 0.000 1.155 92 A HN 0.822 nan 8.150 nan 0.000 0.544 93 P HA -0.273 nan 4.420 nan 0.000 0.217 93 P C 0.933 177.986 177.300 -0.412 0.000 1.151 93 P CA 1.631 64.262 63.100 -0.783 0.000 0.849 93 P CB 0.165 31.210 31.700 -1.091 0.000 0.787 94 E N 0.886 120.938 120.200 -0.246 0.000 2.463 94 E HA -0.190 4.161 4.350 0.002 0.000 0.201 94 E C 1.519 178.020 176.600 -0.166 0.000 1.045 94 E CA 1.058 57.371 56.400 -0.145 0.000 0.872 94 E CB -0.705 28.957 29.700 -0.063 0.000 0.797 94 E HN 0.612 nan 8.360 nan 0.000 0.538 95 E N -0.066 119.988 120.200 -0.244 0.000 2.447 95 E HA 0.028 4.379 4.350 0.002 0.000 0.204 95 E C 0.269 176.623 176.600 -0.409 0.000 0.977 95 E CA -0.106 56.102 56.400 -0.319 0.000 0.950 95 E CB 0.006 29.471 29.700 -0.392 0.000 0.975 95 E HN 0.128 nan 8.360 nan 0.000 0.496 96 H N 2.237 121.177 119.070 -0.216 0.000 2.673 96 H HA 0.360 4.918 4.556 0.002 0.000 0.293 96 H C -2.473 172.690 175.328 -0.275 0.000 1.065 96 H CA -2.526 53.386 56.048 -0.226 0.000 1.236 96 H CB 1.222 30.839 29.762 -0.242 0.000 1.389 96 H HN 0.090 nan 8.280 nan 0.000 0.481 97 P HA 0.001 nan 4.420 nan 0.000 0.266 97 P C -0.182 177.025 177.300 -0.156 0.000 1.195 97 P CA 0.373 63.286 63.100 -0.312 0.000 0.768 97 P CB 0.790 32.039 31.700 -0.751 0.000 0.838 98 T N 3.208 117.786 114.554 0.040 0.000 2.885 98 T HA 0.620 4.971 4.350 0.002 0.000 0.285 98 T C -0.522 174.378 174.700 0.332 0.000 1.019 98 T CA -0.542 61.647 62.100 0.148 0.000 1.010 98 T CB 0.906 69.852 68.868 0.131 0.000 1.022 98 T HN 0.226 nan 8.240 nan 0.000 0.466 99 L N 2.803 124.173 121.223 0.244 0.000 2.354 99 L HA 0.778 5.119 4.340 0.002 0.000 0.269 99 L C -1.613 175.284 176.870 0.044 0.000 1.005 99 L CA -0.849 54.102 54.840 0.185 0.000 0.819 99 L CB 1.294 43.437 42.059 0.140 0.000 1.311 99 L HN 0.583 nan 8.230 nan 0.000 0.423 100 L N 1.627 122.861 121.223 0.019 0.000 2.303 100 L HA 0.689 5.031 4.340 0.002 0.000 0.256 100 L C -0.399 176.478 176.870 0.012 0.000 1.034 100 L CA -0.691 54.127 54.840 -0.037 0.000 0.832 100 L CB 2.595 44.577 42.059 -0.129 0.000 1.403 100 L HN 0.640 nan 8.230 nan 0.000 0.419 101 T N -2.357 112.219 114.554 0.037 0.000 2.942 101 T HA 0.701 5.052 4.350 0.002 0.000 0.289 101 T C -0.780 173.952 174.700 0.053 0.000 1.044 101 T CA -0.738 61.386 62.100 0.041 0.000 1.023 101 T CB 2.262 71.166 68.868 0.060 0.000 1.123 101 T HN 0.749 nan 8.240 nan 0.000 0.512 102 E N 0.141 120.359 120.200 0.030 0.000 2.446 102 E HA 0.629 4.980 4.350 0.002 0.000 0.276 102 E C -0.853 175.753 176.600 0.009 0.000 0.969 102 E CA -1.609 54.816 56.400 0.042 0.000 0.800 102 E CB 1.715 31.441 29.700 0.044 0.000 1.341 102 E HN 0.883 nan 8.360 nan 0.000 0.460 103 A N 1.655 124.482 122.820 0.012 0.000 2.498 103 A HA 0.253 4.575 4.320 0.002 0.000 0.239 103 A C -1.710 175.803 177.584 -0.117 0.000 1.068 103 A CA -0.974 51.036 52.037 -0.045 0.000 0.766 103 A CB -0.282 18.723 19.000 0.010 0.000 1.003 103 A HN 0.590 nan 8.150 nan 0.000 0.497 104 P HA -0.144 nan 4.420 nan 0.000 0.218 104 P C 0.450 177.666 177.300 -0.139 0.000 1.146 104 P CA 1.297 64.255 63.100 -0.236 0.000 0.820 104 P CB 0.052 31.504 31.700 -0.413 0.000 0.778 105 L N -2.458 118.704 121.223 -0.102 0.000 3.017 105 L HA 0.230 4.571 4.340 0.002 0.000 0.255 105 L C 0.539 177.413 176.870 0.006 0.000 1.247 105 L CA -0.592 54.231 54.840 -0.028 0.000 1.038 105 L CB -0.483 41.578 42.059 0.003 0.000 1.380 105 L HN -0.149 nan 8.230 nan 0.000 0.548 106 N N 1.893 120.597 118.700 0.007 0.000 2.483 106 N HA 0.141 4.882 4.740 0.002 0.000 0.264 106 N C -2.295 173.251 175.510 0.059 0.000 1.197 106 N CA -1.075 52.004 53.050 0.047 0.000 0.927 106 N CB 0.678 39.199 38.487 0.056 0.000 1.065 106 N HN -0.089 nan 8.380 nan 0.000 0.461 107 P HA 0.025 nan 4.420 nan 0.000 0.268 107 P C 0.476 177.826 177.300 0.083 0.000 1.208 107 P CA -0.054 63.094 63.100 0.080 0.000 0.777 107 P CB 0.626 32.383 31.700 0.097 0.000 0.875 108 K N 1.895 122.333 120.400 0.062 0.000 2.001 108 K HA -0.237 4.085 4.320 0.002 0.000 0.214 108 K C 1.930 178.566 176.600 0.060 0.000 1.050 108 K CA 2.074 58.393 56.287 0.053 0.000 0.934 108 K CB -0.871 31.653 32.500 0.040 0.000 0.718 108 K HN 0.478 nan 8.250 nan 0.000 0.443 109 A N 2.140 124.995 122.820 0.059 0.000 1.948 109 A HA -0.244 4.077 4.320 0.002 0.000 0.220 109 A C 1.867 179.490 177.584 0.065 0.000 1.177 109 A CA 1.984 54.048 52.037 0.045 0.000 0.636 109 A CB -0.591 18.438 19.000 0.048 0.000 0.815 109 A HN 0.274 nan 8.150 nan 0.000 0.449 110 N N -0.418 118.381 118.700 0.166 0.000 2.039 110 N HA -0.176 4.565 4.740 0.002 0.000 0.193 110 N C 1.819 177.496 175.510 0.277 0.000 1.044 110 N CA 1.622 54.876 53.050 0.340 0.000 0.847 110 N CB -0.586 38.124 38.487 0.372 0.000 1.030 110 N HN 0.644 nan 8.380 nan 0.000 0.422 111 R N 1.323 121.934 120.500 0.185 0.000 2.134 111 R HA -0.188 4.153 4.340 0.002 0.000 0.248 111 R C 1.628 177.986 176.300 0.097 0.000 1.143 111 R CA 1.910 58.088 56.100 0.131 0.000 0.957 111 R CB -0.158 30.183 30.300 0.068 0.000 0.867 111 R HN 0.393 nan 8.270 nan 0.000 0.441 112 E N -0.213 120.026 120.200 0.064 0.000 2.106 112 E HA -0.202 4.150 4.350 0.002 0.000 0.192 112 E C 1.964 178.549 176.600 -0.024 0.000 0.984 112 E CA 1.159 57.590 56.400 0.052 0.000 0.806 112 E CB -0.002 29.722 29.700 0.041 0.000 0.750 112 E HN 0.164 nan 8.360 nan 0.000 0.458 113 K N 1.356 121.643 120.400 -0.189 0.000 2.103 113 K HA -0.090 4.231 4.320 0.002 0.000 0.204 113 K C 2.172 178.545 176.600 -0.379 0.000 1.052 113 K CA 1.169 57.145 56.287 -0.518 0.000 0.945 113 K CB -0.059 31.698 32.500 -1.239 0.000 0.722 113 K HN 0.145 nan 8.250 nan 0.000 0.443 114 M N -1.302 118.280 119.600 -0.030 0.000 2.374 114 M HA -0.027 4.454 4.480 0.002 0.000 0.264 114 M C 0.965 177.347 176.300 0.137 0.000 1.067 114 M CA 1.690 57.205 55.300 0.358 0.000 1.103 114 M CB -0.830 32.126 32.600 0.593 0.000 1.402 114 M HN -0.110 nan 8.290 nan 0.000 0.444 115 T N 0.639 115.232 114.554 0.064 0.000 3.014 115 T HA -0.055 4.297 4.350 0.002 0.000 0.263 115 T C 1.961 176.650 174.700 -0.018 0.000 1.078 115 T CA 0.956 63.067 62.100 0.019 0.000 1.135 115 T CB -0.070 68.868 68.868 0.116 0.000 0.895 115 T HN 0.421 nan 8.240 nan 0.000 0.480 116 Q N 1.140 120.966 119.800 0.043 0.000 2.016 116 Q HA -0.047 4.294 4.340 0.002 0.000 0.200 116 Q C 2.330 178.347 176.000 0.028 0.000 0.978 116 Q CA 1.392 57.239 55.803 0.074 0.000 0.833 116 Q CB -0.377 28.392 28.738 0.051 0.000 0.895 116 Q HN 0.509 nan 8.270 nan 0.000 0.427 117 I N 0.605 121.198 120.570 0.038 0.000 2.163 117 I HA -0.319 3.853 4.170 0.002 0.000 0.243 117 I C 2.593 178.730 176.117 0.035 0.000 1.085 117 I CA 0.932 62.260 61.300 0.047 0.000 1.347 117 I CB -0.346 37.818 38.000 0.272 0.000 1.044 117 I HN 0.257 nan 8.210 nan 0.000 0.408 118 M N -0.151 119.525 119.600 0.127 0.000 2.108 118 M HA -0.213 4.268 4.480 0.002 0.000 0.261 118 M C 2.318 178.563 176.300 -0.091 0.000 1.066 118 M CA 2.142 57.504 55.300 0.103 0.000 1.107 118 M CB -0.963 31.526 32.600 -0.186 0.000 1.356 118 M HN 0.145 nan 8.290 nan 0.000 0.406 119 F N 0.436 120.328 119.950 -0.098 0.000 2.092 119 F HA -0.049 4.480 4.527 0.002 0.000 0.286 119 F C 2.500 178.268 175.800 -0.052 0.000 1.116 119 F CA 1.054 58.976 58.000 -0.130 0.000 1.185 119 F CB -0.993 37.781 39.000 -0.378 0.000 1.034 119 F HN 0.171 nan 8.300 nan 0.000 0.479 120 E N -0.377 119.915 120.200 0.154 0.000 2.160 120 E HA -0.191 4.160 4.350 0.002 0.000 0.195 120 E C 2.046 178.663 176.600 0.029 0.000 0.991 120 E CA 1.960 58.426 56.400 0.109 0.000 0.810 120 E CB -0.325 29.441 29.700 0.110 0.000 0.742 120 E HN 0.527 nan 8.360 nan 0.000 0.466 121 T N -1.801 112.699 114.554 -0.091 0.000 3.004 121 T HA 0.007 4.359 4.350 0.002 0.000 0.243 121 T C 1.619 176.293 174.700 -0.042 0.000 1.020 121 T CA 0.103 62.101 62.100 -0.170 0.000 1.145 121 T CB -0.293 68.329 68.868 -0.411 0.000 0.876 121 T HN -0.034 nan 8.240 nan 0.000 0.449 122 F N 2.230 122.297 119.950 0.195 0.000 2.335 122 F HA 0.347 4.875 4.527 0.002 0.000 0.296 122 F C 1.533 177.334 175.800 0.003 0.000 1.091 122 F CA -0.141 57.943 58.000 0.140 0.000 1.399 122 F CB -1.134 37.956 39.000 0.151 0.000 1.067 122 F HN 0.272 nan 8.300 nan 0.000 0.520 123 N N -0.289 118.515 118.700 0.174 0.000 2.869 123 N HA -0.179 4.563 4.740 0.002 0.000 0.249 123 N C -0.367 175.177 175.510 0.056 0.000 1.104 123 N CA 0.591 53.717 53.050 0.127 0.000 0.760 123 N CB -1.749 36.804 38.487 0.110 0.000 1.108 123 N HN 0.086 nan 8.380 nan 0.000 0.555 124 V N -1.411 118.474 119.914 -0.048 0.000 2.788 124 V HA 0.237 4.359 4.120 0.002 0.000 0.307 124 V C -0.457 175.632 176.094 -0.008 0.000 1.069 124 V CA -0.087 62.117 62.300 -0.159 0.000 1.173 124 V CB 0.658 32.306 31.823 -0.292 0.000 0.925 124 V HN 0.132 nan 8.190 nan 0.000 0.492 125 P HA 0.133 nan 4.420 nan 0.000 0.221 125 P C 0.346 177.780 177.300 0.224 0.000 1.150 125 P CA 1.724 64.876 63.100 0.086 0.000 0.800 125 P CB 0.323 32.001 31.700 -0.037 0.000 0.787 126 A N -0.393 122.500 122.820 0.122 0.000 2.532 126 A HA 0.668 4.989 4.320 0.002 0.000 0.296 126 A C -0.905 176.806 177.584 0.211 0.000 1.058 126 A CA -0.604 51.596 52.037 0.271 0.000 0.729 126 A CB 0.921 20.044 19.000 0.205 0.000 1.285 126 A HN 0.074 nan 8.150 nan 0.000 0.396 127 M N 1.072 120.818 119.600 0.243 0.000 2.572 127 M HA 0.888 5.369 4.480 0.002 0.000 0.299 127 M C -1.367 175.116 176.300 0.306 0.000 1.205 127 M CA -0.774 54.626 55.300 0.167 0.000 0.876 127 M CB 1.492 33.903 32.600 -0.315 0.000 1.728 127 M HN 0.759 nan 8.290 nan 0.000 0.458 128 Y N 1.033 121.357 120.300 0.041 0.000 2.524 128 Y HA 0.832 5.383 4.550 0.002 0.000 0.347 128 Y C -1.771 174.088 175.900 -0.069 0.000 1.005 128 Y CA -1.033 57.006 58.100 -0.101 0.000 1.025 128 Y CB 2.151 40.408 38.460 -0.339 0.000 1.275 128 Y HN 0.777 nan 8.280 nan 0.000 0.460 129 V N 4.842 124.620 119.914 -0.226 0.000 2.513 129 V HA 0.912 5.034 4.120 0.002 0.000 0.299 129 V C -0.056 175.811 176.094 -0.378 0.000 1.035 129 V CA -0.390 61.800 62.300 -0.184 0.000 0.889 129 V CB 0.827 32.581 31.823 -0.116 0.000 0.988 129 V HN 0.933 nan 8.190 nan 0.000 0.440 130 A N 4.658 127.388 122.820 -0.149 0.000 2.392 130 A HA 0.943 5.264 4.320 0.002 0.000 0.283 130 A C -0.681 176.858 177.584 -0.074 0.000 1.197 130 A CA -0.820 51.141 52.037 -0.126 0.000 0.895 130 A CB 1.131 20.166 19.000 0.060 0.000 1.400 130 A HN 0.738 nan 8.150 nan 0.000 0.461 131 I N 0.961 121.500 120.570 -0.051 0.000 2.354 131 I HA 0.169 4.340 4.170 0.002 0.000 0.286 131 I C 1.050 177.148 176.117 -0.032 0.000 1.007 131 I CA -0.243 61.029 61.300 -0.047 0.000 1.167 131 I CB 1.360 39.324 38.000 -0.061 0.000 1.320 131 I HN 0.881 nan 8.210 nan 0.000 0.458 132 Q N 4.215 124.000 119.800 -0.025 0.000 1.850 132 Q HA -0.350 3.991 4.340 0.002 0.000 0.285 132 Q C 2.237 178.241 176.000 0.005 0.000 1.057 132 Q CA 2.893 58.696 55.803 -0.000 0.000 0.892 132 Q CB -0.285 28.456 28.738 0.005 0.000 1.003 132 Q HN 0.901 nan 8.270 nan 0.000 0.422 133 A N -0.029 122.785 122.820 -0.010 0.000 2.009 133 A HA -0.226 4.095 4.320 0.002 0.000 0.222 133 A C 2.272 179.862 177.584 0.010 0.000 1.175 133 A CA 2.078 54.118 52.037 0.006 0.000 0.651 133 A CB -0.925 18.070 19.000 -0.009 0.000 0.815 133 A HN 0.317 nan 8.150 nan 0.000 0.459 134 V N -0.271 119.640 119.914 -0.005 0.000 2.490 134 V HA -0.228 3.893 4.120 0.002 0.000 0.250 134 V C 2.436 178.558 176.094 0.046 0.000 1.061 134 V CA 1.788 64.093 62.300 0.008 0.000 1.064 134 V CB -0.673 31.142 31.823 -0.013 0.000 0.670 134 V HN 0.591 nan 8.190 nan 0.000 0.461 135 L N -0.398 120.849 121.223 0.041 0.000 2.217 135 L HA -0.083 4.258 4.340 0.002 0.000 0.211 135 L C 2.571 179.498 176.870 0.096 0.000 1.107 135 L CA 1.094 55.973 54.840 0.066 0.000 0.783 135 L CB -0.463 41.613 42.059 0.027 0.000 0.919 135 L HN 0.315 nan 8.230 nan 0.000 0.442 136 S N 0.229 115.971 115.700 0.070 0.000 2.382 136 S HA -0.171 4.300 4.470 0.002 0.000 0.228 136 S C 1.866 176.501 174.600 0.057 0.000 1.027 136 S CA 0.993 59.233 58.200 0.066 0.000 0.991 136 S CB -0.254 62.977 63.200 0.052 0.000 0.823 136 S HN 0.224 nan 8.310 nan 0.000 0.469 137 L N 0.351 121.607 121.223 0.055 0.000 2.127 137 L HA -0.077 4.265 4.340 0.002 0.000 0.211 137 L C 1.941 178.841 176.870 0.051 0.000 1.089 137 L CA 1.540 56.407 54.840 0.045 0.000 0.757 137 L CB -0.523 41.562 42.059 0.044 0.000 0.899 137 L HN 0.325 nan 8.230 nan 0.000 0.434 138 Y N -0.739 119.549 120.300 -0.021 0.000 2.314 138 Y HA -0.098 4.454 4.550 0.002 0.000 0.293 138 Y C 2.335 178.216 175.900 -0.032 0.000 1.129 138 Y CA 1.108 59.187 58.100 -0.036 0.000 1.201 138 Y CB -0.211 38.212 38.460 -0.062 0.000 0.999 138 Y HN 0.218 nan 8.280 nan 0.000 0.541 139 A N -0.874 121.976 122.820 0.050 0.000 2.015 139 A HA -0.141 4.180 4.320 0.002 0.000 0.219 139 A C 2.248 179.803 177.584 -0.048 0.000 1.163 139 A CA 1.593 53.631 52.037 0.002 0.000 0.646 139 A CB -1.022 18.013 19.000 0.059 0.000 0.806 139 A HN 0.468 nan 8.150 nan 0.000 0.448 140 S N -1.143 114.531 115.700 -0.043 0.000 2.603 140 S HA 0.352 4.824 4.470 0.002 0.000 0.220 140 S C 1.257 175.799 174.600 -0.097 0.000 0.967 140 S CA 0.949 59.119 58.200 -0.049 0.000 0.920 140 S CB -0.727 62.464 63.200 -0.016 0.000 0.773 140 S HN 1.925 nan 8.310 nan 0.000 0.529 141 G N 2.131 110.814 108.800 -0.195 0.000 2.246 141 G HA2 -0.274 3.687 3.960 0.002 0.000 0.273 141 G HA3 -0.274 3.687 3.960 0.002 0.000 0.273 141 G C -0.118 174.674 174.900 -0.181 0.000 1.055 141 G CA 0.324 45.260 45.100 -0.273 0.000 0.851 141 G HN 1.017 nan 8.290 nan 0.000 0.500 142 R N -2.572 117.855 120.500 -0.121 0.000 2.799 142 R HA 0.723 5.065 4.340 0.002 0.000 0.270 142 R C 1.023 177.319 176.300 -0.007 0.000 1.010 142 R CA -0.075 55.993 56.100 -0.052 0.000 0.916 142 R CB 0.350 30.635 30.300 -0.025 0.000 1.228 142 R HN 0.297 nan 8.270 nan 0.000 0.469 143 T N -2.103 112.448 114.554 -0.004 0.000 2.937 143 T HA 0.065 4.416 4.350 0.002 0.000 0.260 143 T C 0.573 175.263 174.700 -0.016 0.000 1.051 143 T CA 0.757 62.853 62.100 -0.007 0.000 1.141 143 T CB 0.010 68.849 68.868 -0.048 0.000 0.879 143 T HN 0.552 nan 8.240 nan 0.000 0.459 144 T N 0.792 115.346 114.554 0.001 0.000 2.863 144 T HA 0.699 5.050 4.350 0.002 0.000 0.285 144 T C -0.029 174.709 174.700 0.063 0.000 1.009 144 T CA -0.072 62.059 62.100 0.052 0.000 0.989 144 T CB 1.748 70.681 68.868 0.109 0.000 1.004 144 T HN 0.763 nan 8.240 nan 0.000 0.455 145 G N 1.063 109.902 108.800 0.065 0.000 2.359 145 G HA2 0.362 4.323 3.960 0.002 0.000 0.293 145 G HA3 0.362 4.323 3.960 0.002 0.000 0.293 145 G C -2.122 172.787 174.900 0.016 0.000 1.300 145 G CA -0.855 44.269 45.100 0.039 0.000 0.888 145 G HN 0.870 nan 8.290 nan 0.000 0.541 146 I N 0.293 120.863 120.570 -0.001 0.000 2.466 146 I HA 0.679 4.851 4.170 0.002 0.000 0.289 146 I C -0.862 175.257 176.117 0.003 0.000 1.026 146 I CA -1.119 60.171 61.300 -0.016 0.000 1.078 146 I CB 1.727 39.693 38.000 -0.056 0.000 1.249 146 I HN 0.394 nan 8.210 nan 0.000 0.429 147 V N 7.969 127.887 119.914 0.006 0.000 2.417 147 V HA 0.317 4.438 4.120 0.002 0.000 0.291 147 V C -0.298 175.814 176.094 0.030 0.000 1.024 147 V CA -0.649 61.663 62.300 0.020 0.000 0.861 147 V CB 1.617 33.452 31.823 0.020 0.000 0.985 147 V HN 0.550 nan 8.190 nan 0.000 0.436 148 L N 4.256 125.500 121.223 0.034 0.000 2.352 148 L HA 0.518 4.859 4.340 0.002 0.000 0.272 148 L C -0.178 176.713 176.870 0.035 0.000 1.109 148 L CA 0.155 55.017 54.840 0.038 0.000 0.952 148 L CB 0.374 42.454 42.059 0.036 0.000 1.314 148 L HN 0.586 nan 8.230 nan 0.000 0.427 149 D N 2.117 122.558 120.400 0.068 0.000 2.441 149 D HA 0.204 4.845 4.640 0.002 0.000 0.221 149 D C -0.761 175.573 176.300 0.056 0.000 1.156 149 D CA 0.404 54.450 54.000 0.077 0.000 0.896 149 D CB 0.742 41.615 40.800 0.123 0.000 1.028 149 D HN 0.362 nan 8.370 nan 0.000 0.509 150 S N 2.208 117.904 115.700 -0.007 0.000 2.596 150 S HA 0.734 5.206 4.470 0.002 0.000 0.318 150 S C 0.244 174.805 174.600 -0.066 0.000 1.097 150 S CA -0.573 57.595 58.200 -0.053 0.000 1.080 150 S CB 0.811 63.968 63.200 -0.072 0.000 0.991 150 S HN 0.455 nan 8.310 nan 0.000 0.471 151 G N 1.891 110.658 108.800 -0.054 0.000 3.039 151 G HA2 0.247 4.208 3.960 0.002 0.000 0.159 151 G HA3 0.247 4.208 3.960 0.002 0.000 0.159 151 G C 0.394 175.258 174.900 -0.060 0.000 1.284 151 G CA -0.156 44.914 45.100 -0.049 0.000 0.996 151 G HN 0.620 nan 8.290 nan 0.000 0.592 152 D N -0.793 119.576 120.400 -0.051 0.000 2.194 152 D HA 0.024 4.665 4.640 0.002 0.000 0.204 152 D C 1.763 178.022 176.300 -0.068 0.000 0.964 152 D CA 1.350 55.317 54.000 -0.055 0.000 0.846 152 D CB 0.064 40.834 40.800 -0.051 0.000 0.962 152 D HN 0.407 nan 8.370 nan 0.000 0.490 153 G N -0.152 108.607 108.800 -0.068 0.000 3.581 153 G HA2 0.304 4.265 3.960 0.002 0.000 0.248 153 G HA3 0.304 4.265 3.960 0.002 0.000 0.248 153 G C -0.213 174.718 174.900 0.050 0.000 1.037 153 G CA 0.152 45.211 45.100 -0.067 0.000 0.902 153 G HN 0.168 nan 8.290 nan 0.000 0.512 154 V N -0.914 118.992 119.914 -0.013 0.000 2.817 154 V HA 0.677 4.798 4.120 0.002 0.000 0.303 154 V C -0.745 175.223 176.094 -0.209 0.000 1.151 154 V CA -0.812 61.429 62.300 -0.100 0.000 0.929 154 V CB 1.136 32.904 31.823 -0.092 0.000 1.030 154 V HN -0.041 nan 8.190 nan 0.000 0.427 155 T N 3.058 117.428 114.554 -0.306 0.000 2.824 155 T HA 0.765 5.116 4.350 0.002 0.000 0.280 155 T C -0.839 173.606 174.700 -0.424 0.000 0.995 155 T CA -0.221 61.726 62.100 -0.256 0.000 1.009 155 T CB 0.894 69.668 68.868 -0.157 0.000 0.955 155 T HN 0.922 nan 8.240 nan 0.000 0.452 156 H N 1.098 120.156 119.070 -0.020 0.000 2.961 156 H HA 0.489 5.047 4.556 0.002 0.000 0.371 156 H C -0.903 174.412 175.328 -0.022 0.000 1.190 156 H CA -1.032 55.004 56.048 -0.020 0.000 1.138 156 H CB 1.422 31.176 29.762 -0.013 0.000 1.816 156 H HN 0.482 nan 8.280 nan 0.000 0.551 157 N N 0.924 119.689 118.700 0.108 0.000 2.354 157 N HA 0.482 5.224 4.740 0.002 0.000 0.287 157 N C -1.526 173.994 175.510 0.018 0.000 1.016 157 N CA -0.654 52.420 53.050 0.041 0.000 0.871 157 N CB 2.446 40.934 38.487 0.002 0.000 1.299 157 N HN 0.154 nan 8.380 nan 0.000 0.482 158 V N 2.940 122.853 119.914 -0.002 0.000 2.409 158 V HA 0.501 4.622 4.120 0.002 0.000 0.290 158 V C -2.443 173.630 176.094 -0.036 0.000 1.017 158 V CA -1.607 60.673 62.300 -0.033 0.000 0.841 158 V CB 1.946 33.742 31.823 -0.045 0.000 1.003 158 V HN 0.570 nan 8.190 nan 0.000 0.426 159 P HA 0.542 nan 4.420 nan 0.000 0.297 159 P C -0.961 176.327 177.300 -0.020 0.000 1.331 159 P CA -0.309 62.773 63.100 -0.032 0.000 0.803 159 P CB 0.926 32.598 31.700 -0.047 0.000 0.929 160 I N 4.250 124.828 120.570 0.012 0.000 2.362 160 I HA 0.298 4.470 4.170 0.002 0.000 0.289 160 I C -0.491 175.697 176.117 0.118 0.000 0.994 160 I CA -0.818 60.493 61.300 0.018 0.000 1.158 160 I CB 0.909 38.911 38.000 0.003 0.000 1.315 160 I HN 0.282 nan 8.210 nan 0.000 0.451 161 Y N 5.798 126.120 120.300 0.037 0.000 2.335 161 Y HA 0.309 4.860 4.550 0.002 0.000 0.339 161 Y C 0.767 176.731 175.900 0.108 0.000 0.987 161 Y CA -0.727 57.422 58.100 0.081 0.000 1.140 161 Y CB 0.649 39.176 38.460 0.112 0.000 1.173 161 Y HN 0.639 nan 8.280 nan 0.000 0.486 162 E N 4.202 124.067 120.200 -0.559 0.000 2.405 162 E HA -0.293 4.059 4.350 0.002 0.000 0.240 162 E C 1.120 177.650 176.600 -0.116 0.000 1.269 162 E CA 1.489 57.648 56.400 -0.400 0.000 0.716 162 E CB -1.362 27.976 29.700 -0.604 0.000 1.228 162 E HN 1.150 nan 8.360 nan 0.000 0.393 163 G N -0.628 108.158 108.800 -0.023 0.000 2.491 163 G HA2 -0.334 3.627 3.960 0.002 0.000 0.203 163 G HA3 -0.334 3.627 3.960 0.002 0.000 0.203 163 G C -0.164 174.789 174.900 0.089 0.000 1.052 163 G CA -0.132 44.993 45.100 0.042 0.000 0.675 163 G HN 0.279 nan 8.290 nan 0.000 0.504 164 Y N 3.505 123.810 120.300 0.009 0.000 2.531 164 Y HA 0.640 5.191 4.550 0.002 0.000 0.347 164 Y C 0.696 176.631 175.900 0.060 0.000 1.024 164 Y CA -0.418 57.704 58.100 0.037 0.000 1.306 164 Y CB 0.354 38.846 38.460 0.054 0.000 1.149 164 Y HN 0.698 nan 8.280 nan 0.000 0.527 165 A N 6.140 128.686 122.820 -0.458 0.000 2.462 165 A HA 0.411 4.732 4.320 0.002 0.000 0.243 165 A C -0.911 176.161 177.584 -0.854 0.000 1.076 165 A CA -0.469 51.294 52.037 -0.455 0.000 0.773 165 A CB 0.027 18.859 19.000 -0.280 0.000 1.010 165 A HN 0.783 nan 8.150 nan 0.000 0.493 166 L N 4.258 125.244 121.223 -0.395 0.000 2.407 166 L HA 0.314 4.656 4.340 0.002 0.000 0.261 166 L C -1.782 175.131 176.870 0.071 0.000 1.108 166 L CA -0.980 53.760 54.840 -0.167 0.000 0.995 166 L CB 0.980 43.127 42.059 0.148 0.000 1.349 166 L HN 0.465 nan 8.230 nan 0.000 0.423 167 P HA -0.234 nan 4.420 nan 0.000 0.219 167 P C 1.409 178.784 177.300 0.126 0.000 1.144 167 P CA 1.347 64.472 63.100 0.040 0.000 0.806 167 P CB -0.066 31.642 31.700 0.014 0.000 0.771 168 H N -0.759 118.301 119.070 -0.016 0.000 2.422 168 H HA 0.024 4.581 4.556 0.002 0.000 0.298 168 H C 1.580 176.894 175.328 -0.023 0.000 1.098 168 H CA 1.703 57.745 56.048 -0.010 0.000 1.315 168 H CB -1.255 28.507 29.762 -0.000 0.000 1.382 168 H HN 0.101 nan 8.280 nan 0.000 0.523 169 A N 1.720 124.325 122.820 -0.359 0.000 2.030 169 A HA 0.204 4.525 4.320 0.002 0.000 0.215 169 A C 1.595 179.093 177.584 -0.143 0.000 1.164 169 A CA -0.134 51.686 52.037 -0.362 0.000 0.697 169 A CB -0.389 18.389 19.000 -0.370 0.000 0.827 169 A HN 0.315 nan 8.150 nan 0.000 0.457 170 I N 2.951 123.482 120.570 -0.066 0.000 2.705 170 I HA -0.026 4.145 4.170 0.002 0.000 0.291 170 I C -0.009 176.112 176.117 0.007 0.000 1.146 170 I CA 0.058 61.342 61.300 -0.027 0.000 1.383 170 I CB -0.062 37.919 38.000 -0.032 0.000 1.454 170 I HN 0.297 nan 8.210 nan 0.000 0.581 171 M N 6.398 126.004 119.600 0.011 0.000 2.283 171 M HA 0.482 4.963 4.480 0.002 0.000 0.314 171 M C -0.016 176.343 176.300 0.098 0.000 1.153 171 M CA -0.145 55.171 55.300 0.027 0.000 1.084 171 M CB 1.367 33.962 32.600 -0.009 0.000 1.468 171 M HN 0.516 nan 8.290 nan 0.000 0.474 172 R N 1.113 121.636 120.500 0.039 0.000 2.643 172 R HA 0.712 5.054 4.340 0.002 0.000 0.269 172 R C -2.423 173.811 176.300 -0.110 0.000 1.037 172 R CA -0.721 55.364 56.100 -0.024 0.000 0.894 172 R CB 1.822 32.171 30.300 0.082 0.000 1.238 172 R HN 0.556 nan 8.270 nan 0.000 0.459 173 L N 3.300 124.405 121.223 -0.197 0.000 2.596 173 L HA 0.351 4.692 4.340 0.002 0.000 0.265 173 L C -1.462 175.307 176.870 -0.168 0.000 0.962 173 L CA -0.291 54.460 54.840 -0.149 0.000 0.891 173 L CB 2.047 44.034 42.059 -0.120 0.000 1.248 173 L HN 0.667 nan 8.230 nan 0.000 0.410 174 D N 5.955 126.253 120.400 -0.170 0.000 2.885 174 D HA 0.330 4.972 4.640 0.002 0.000 0.234 174 D C -0.572 175.662 176.300 -0.111 0.000 1.129 174 D CA 0.419 54.299 54.000 -0.199 0.000 0.991 174 D CB -0.291 40.242 40.800 -0.444 0.000 1.137 174 D HN 0.367 nan 8.370 nan 0.000 0.459 175 L N -2.187 118.991 121.223 -0.074 0.000 2.596 175 L HA 0.822 5.164 4.340 0.002 0.000 0.265 175 L C -0.878 175.965 176.870 -0.045 0.000 0.962 175 L CA -0.789 54.021 54.840 -0.050 0.000 0.891 175 L CB 1.482 43.501 42.059 -0.066 0.000 1.248 175 L HN -0.080 nan 8.230 nan 0.000 0.410 176 A N 2.587 125.396 122.820 -0.018 0.000 4.642 176 A HA 0.809 5.130 4.320 0.002 0.000 0.248 176 A C 1.042 178.637 177.584 0.018 0.000 0.987 176 A CA -0.026 52.001 52.037 -0.016 0.000 0.622 176 A CB -0.355 18.623 19.000 -0.037 0.000 1.769 176 A HN 1.037 nan 8.150 nan 0.000 0.864 177 G N -0.425 108.380 108.800 0.007 0.000 2.499 177 G HA2 -0.178 3.783 3.960 0.002 0.000 0.221 177 G HA3 -0.178 3.783 3.960 0.002 0.000 0.221 177 G C 1.402 176.315 174.900 0.021 0.000 1.109 177 G CA 1.539 46.661 45.100 0.035 0.000 0.749 177 G HN 0.672 nan 8.290 nan 0.000 0.568 178 R N 0.114 120.607 120.500 -0.012 0.000 2.064 178 R HA 0.023 4.365 4.340 0.002 0.000 0.221 178 R C 2.217 178.516 176.300 -0.000 0.000 1.136 178 R CA 1.352 57.432 56.100 -0.033 0.000 0.980 178 R CB -0.123 30.125 30.300 -0.087 0.000 0.876 178 R HN 0.295 nan 8.270 nan 0.000 0.437 179 D N 0.621 121.029 120.400 0.014 0.000 2.123 179 D HA -0.181 4.460 4.640 0.002 0.000 0.196 179 D C 1.755 178.102 176.300 0.080 0.000 0.992 179 D CA 1.078 55.097 54.000 0.032 0.000 0.833 179 D CB -0.084 40.722 40.800 0.010 0.000 0.954 179 D HN 0.104 nan 8.370 nan 0.000 0.455 180 L N 0.487 121.763 121.223 0.088 0.000 2.046 180 L HA -0.151 4.190 4.340 0.002 0.000 0.208 180 L C 2.457 179.382 176.870 0.091 0.000 1.077 180 L CA 1.569 56.495 54.840 0.145 0.000 0.747 180 L CB -1.007 41.144 42.059 0.153 0.000 0.896 180 L HN 0.053 nan 8.230 nan 0.000 0.432 181 T N -0.845 113.732 114.554 0.038 0.000 2.684 181 T HA -0.215 4.137 4.350 0.002 0.000 0.267 181 T C 1.441 176.117 174.700 -0.040 0.000 1.036 181 T CA 1.877 63.964 62.100 -0.021 0.000 1.148 181 T CB -0.257 68.592 68.868 -0.032 0.000 0.863 181 T HN 0.334 nan 8.240 nan 0.000 0.436 182 D N -0.444 119.956 120.400 -0.001 0.000 2.178 182 D HA -0.040 4.601 4.640 0.002 0.000 0.202 182 D C 1.526 177.857 176.300 0.052 0.000 0.974 182 D CA 0.524 54.531 54.000 0.011 0.000 0.841 182 D CB -0.256 40.559 40.800 0.026 0.000 0.953 182 D HN 0.423 nan 8.370 nan 0.000 0.478 183 Y N 0.759 121.042 120.300 -0.029 0.000 2.293 183 Y HA -0.095 4.457 4.550 0.003 0.000 0.291 183 Y C 1.876 177.753 175.900 -0.039 0.000 1.137 183 Y CA 0.736 58.821 58.100 -0.026 0.000 1.202 183 Y CB -0.364 38.078 38.460 -0.031 0.000 0.990 183 Y HN -0.047 nan 8.280 nan 0.000 0.537 184 L N -0.099 120.978 121.223 -0.244 0.000 2.017 184 L HA -0.202 4.139 4.340 0.002 0.000 0.208 184 L C 2.537 179.308 176.870 -0.166 0.000 1.073 184 L CA 2.199 56.867 54.840 -0.286 0.000 0.745 184 L CB -0.962 40.962 42.059 -0.225 0.000 0.894 184 L HN 0.404 nan 8.230 nan 0.000 0.432 185 M N 0.415 119.946 119.600 -0.114 0.000 2.088 185 M HA -0.305 4.176 4.480 0.002 0.000 0.256 185 M C 2.176 178.538 176.300 0.103 0.000 1.071 185 M CA 2.689 57.989 55.300 -0.002 0.000 1.097 185 M CB -0.611 31.969 32.600 -0.033 0.000 1.315 185 M HN 0.403 nan 8.290 nan 0.000 0.406 186 K N 0.329 120.742 120.400 0.022 0.000 2.057 186 K HA -0.095 4.226 4.320 0.002 0.000 0.206 186 K C 1.919 178.513 176.600 -0.010 0.000 1.050 186 K CA 2.032 58.338 56.287 0.033 0.000 0.935 186 K CB -1.285 31.247 32.500 0.054 0.000 0.715 186 K HN 0.709 nan 8.250 nan 0.000 0.439 187 I N -1.046 119.444 120.570 -0.134 0.000 2.756 187 I HA -0.100 4.071 4.170 0.002 0.000 0.262 187 I C 1.544 177.642 176.117 -0.031 0.000 1.225 187 I CA 0.669 61.886 61.300 -0.137 0.000 1.472 187 I CB -0.247 37.550 38.000 -0.337 0.000 1.094 187 I HN 0.035 nan 8.210 nan 0.000 0.454 188 L N 1.894 123.156 121.223 0.064 0.000 2.209 188 L HA -0.059 4.282 4.340 0.002 0.000 0.207 188 L C 2.972 179.941 176.870 0.164 0.000 1.094 188 L CA 2.122 57.089 54.840 0.212 0.000 0.790 188 L CB -1.609 40.683 42.059 0.389 0.000 0.932 188 L HN 0.497 nan 8.230 nan 0.000 0.447 189 T N -2.405 112.214 114.554 0.108 0.000 2.635 189 T HA -0.265 4.087 4.350 0.002 0.000 0.267 189 T C 1.633 176.303 174.700 -0.050 0.000 1.040 189 T CA 1.350 63.468 62.100 0.031 0.000 1.156 189 T CB -0.341 68.556 68.868 0.049 0.000 0.863 189 T HN 0.274 nan 8.240 nan 0.000 0.430 190 E N 0.048 120.224 120.200 -0.039 0.000 2.481 190 E HA 0.035 4.387 4.350 0.002 0.000 0.195 190 E C 2.359 178.894 176.600 -0.108 0.000 1.047 190 E CA -0.272 56.082 56.400 -0.077 0.000 0.867 190 E CB -0.005 29.669 29.700 -0.043 0.000 0.858 190 E HN 0.199 nan 8.360 nan 0.000 0.513 191 R N 0.158 120.609 120.500 -0.082 0.000 2.127 191 R HA -0.126 4.216 4.340 0.002 0.000 0.238 191 R C 0.961 177.024 176.300 -0.395 0.000 1.134 191 R CA 1.445 57.484 56.100 -0.102 0.000 0.975 191 R CB -0.079 30.281 30.300 0.100 0.000 0.865 191 R HN 0.280 nan 8.270 nan 0.000 0.447 192 G N -1.372 107.023 108.800 -0.675 0.000 2.767 192 G HA2 -0.036 3.926 3.960 0.002 0.000 0.228 192 G HA3 -0.036 3.926 3.960 0.002 0.000 0.228 192 G C -1.065 173.217 174.900 -1.030 0.000 1.271 192 G CA -0.648 43.998 45.100 -0.757 0.000 1.029 192 G HN 0.125 nan 8.290 nan 0.000 0.543 193 Y N -0.354 119.841 120.300 -0.176 0.000 2.634 193 Y HA 0.828 5.377 4.550 -0.001 0.000 0.340 193 Y C 0.316 176.053 175.900 -0.270 0.000 1.058 193 Y CA -1.593 56.329 58.100 -0.296 0.000 1.081 193 Y CB 2.347 40.484 38.460 -0.538 0.000 1.295 193 Y HN 0.101 nan 8.280 nan 0.000 0.487 194 S N 1.353 116.969 115.700 -0.140 0.000 2.383 194 S HA 0.399 4.870 4.470 0.002 0.000 0.196 194 S C -1.612 172.941 174.600 -0.079 0.000 1.364 194 S CA -0.543 57.611 58.200 -0.076 0.000 1.212 194 S CB -0.590 62.585 63.200 -0.041 0.000 1.171 194 S HN 0.442 nan 8.310 nan 0.000 0.456 195 F N 4.235 124.223 119.950 0.064 0.000 2.662 195 F HA 0.112 4.640 4.527 0.002 0.000 0.343 195 F C 1.606 177.421 175.800 0.026 0.000 1.302 195 F CA -0.262 57.759 58.000 0.035 0.000 1.142 195 F CB -0.236 38.776 39.000 0.021 0.000 1.524 195 F HN 0.451 nan 8.300 nan 0.000 0.668 196 V N -1.543 118.469 119.914 0.164 0.000 2.326 196 V HA 0.025 4.147 4.120 0.002 0.000 0.237 196 V C 1.123 177.270 176.094 0.089 0.000 1.044 196 V CA 0.710 63.069 62.300 0.098 0.000 1.035 196 V CB -1.121 30.735 31.823 0.054 0.000 0.675 196 V HN 0.428 nan 8.190 nan 0.000 0.470 197 T N -0.863 113.738 114.554 0.080 0.000 2.754 197 T HA 0.171 4.522 4.350 0.002 0.000 0.286 197 T C 1.123 175.861 174.700 0.064 0.000 0.997 197 T CA 0.579 62.715 62.100 0.061 0.000 0.982 197 T CB 0.962 69.857 68.868 0.045 0.000 1.027 197 T HN 0.421 nan 8.240 nan 0.000 0.529 198 T N 0.143 114.723 114.554 0.043 0.000 2.777 198 T HA -0.057 4.294 4.350 0.002 0.000 0.266 198 T C 2.130 176.847 174.700 0.028 0.000 1.040 198 T CA 1.252 63.372 62.100 0.034 0.000 1.141 198 T CB -0.920 67.962 68.868 0.023 0.000 0.868 198 T HN 0.697 nan 8.240 nan 0.000 0.444 199 A N 0.677 123.515 122.820 0.030 0.000 2.178 199 A HA -0.015 4.306 4.320 0.002 0.000 0.218 199 A C 2.036 179.641 177.584 0.035 0.000 1.157 199 A CA 1.361 53.413 52.037 0.025 0.000 0.689 199 A CB -0.396 18.620 19.000 0.027 0.000 0.787 199 A HN 0.714 nan 8.150 nan 0.000 0.465 200 E N -0.981 119.262 120.200 0.072 0.000 2.250 200 E HA -0.077 4.275 4.350 0.002 0.000 0.192 200 E C 1.930 178.500 176.600 -0.050 0.000 0.986 200 E CA 0.377 56.853 56.400 0.127 0.000 0.849 200 E CB -0.046 29.857 29.700 0.339 0.000 0.797 200 E HN 0.389 nan 8.360 nan 0.000 0.482 201 R N 1.744 122.236 120.500 -0.013 0.000 2.357 201 R HA -0.084 4.257 4.340 0.002 0.000 0.202 201 R C 1.424 177.661 176.300 -0.104 0.000 1.047 201 R CA 1.059 57.122 56.100 -0.063 0.000 1.034 201 R CB -0.049 30.254 30.300 0.005 0.000 0.875 201 R HN 0.220 nan 8.270 nan 0.000 0.473 202 E N -1.661 118.481 120.200 -0.097 0.000 2.399 202 E HA 0.060 4.411 4.350 0.002 0.000 0.206 202 E C 1.257 177.793 176.600 -0.107 0.000 0.812 202 E CA 0.027 56.379 56.400 -0.080 0.000 1.138 202 E CB -0.023 29.658 29.700 -0.031 0.000 1.140 202 E HN 0.219 nan 8.360 nan 0.000 0.536 203 I N 1.136 121.645 120.570 -0.101 0.000 2.567 203 I HA -0.160 4.011 4.170 0.002 0.000 0.257 203 I C 2.071 178.051 176.117 -0.228 0.000 1.184 203 I CA 0.643 61.898 61.300 -0.076 0.000 1.451 203 I CB 0.048 38.078 38.000 0.050 0.000 1.089 203 I HN 0.078 nan 8.210 nan 0.000 0.441 204 V N 0.728 120.345 119.914 -0.495 0.000 2.594 204 V HA -0.260 3.861 4.120 0.002 0.000 0.253 204 V C 2.677 178.580 176.094 -0.319 0.000 1.069 204 V CA 2.059 63.985 62.300 -0.624 0.000 1.082 204 V CB -0.596 30.647 31.823 -0.966 0.000 0.680 204 V HN 0.479 nan 8.190 nan 0.000 0.469 205 R N -0.182 120.189 120.500 -0.215 0.000 2.073 205 R HA -0.175 4.167 4.340 0.002 0.000 0.229 205 R C 2.096 178.329 176.300 -0.112 0.000 1.120 205 R CA 2.151 58.174 56.100 -0.127 0.000 0.967 205 R CB -0.459 29.792 30.300 -0.080 0.000 0.862 205 R HN 0.727 nan 8.270 nan 0.000 0.436 206 D N 0.182 120.515 120.400 -0.113 0.000 2.084 206 D HA -0.155 4.486 4.640 0.002 0.000 0.194 206 D C 1.976 178.162 176.300 -0.190 0.000 0.990 206 D CA 1.625 55.560 54.000 -0.108 0.000 0.826 206 D CB -0.032 40.735 40.800 -0.055 0.000 0.971 206 D HN 0.287 nan 8.370 nan 0.000 0.453 207 I N 0.257 120.685 120.570 -0.237 0.000 2.264 207 I HA -0.266 3.905 4.170 0.002 0.000 0.248 207 I C 2.531 178.490 176.117 -0.264 0.000 1.111 207 I CA 1.030 62.142 61.300 -0.313 0.000 1.382 207 I CB -0.399 37.466 38.000 -0.224 0.000 1.060 207 I HN 0.113 nan 8.210 nan 0.000 0.418 208 K N 1.267 121.539 120.400 -0.212 0.000 2.020 208 K HA -0.258 4.063 4.320 0.002 0.000 0.212 208 K C 1.988 178.511 176.600 -0.128 0.000 1.050 208 K CA 2.023 58.196 56.287 -0.190 0.000 0.929 208 K CB -0.084 32.346 32.500 -0.118 0.000 0.714 208 K HN 0.366 nan 8.250 nan 0.000 0.443 209 E N 0.132 120.294 120.200 -0.064 0.000 2.077 209 E HA -0.184 4.167 4.350 0.002 0.000 0.193 209 E C 2.128 178.683 176.600 -0.076 0.000 0.989 209 E CA 1.313 57.706 56.400 -0.011 0.000 0.800 209 E CB 0.067 29.752 29.700 -0.025 0.000 0.746 209 E HN 0.303 nan 8.360 nan 0.000 0.452 210 K N 0.175 120.473 120.400 -0.170 0.000 2.076 210 K HA -0.006 4.315 4.320 0.002 0.000 0.204 210 K C 2.071 178.519 176.600 -0.253 0.000 1.051 210 K CA 0.825 56.986 56.287 -0.211 0.000 0.949 210 K CB 0.168 32.463 32.500 -0.342 0.000 0.726 210 K HN 0.114 nan 8.250 nan 0.000 0.443 211 L N 0.113 121.136 121.223 -0.333 0.000 2.537 211 L HA 0.124 4.465 4.340 0.002 0.000 0.224 211 L C 0.760 177.216 176.870 -0.691 0.000 1.065 211 L CA -0.426 54.154 54.840 -0.434 0.000 0.860 211 L CB 0.432 42.296 42.059 -0.326 0.000 1.086 211 L HN 0.088 nan 8.230 nan 0.000 0.482 212 C N 1.001 119.985 119.300 -0.526 0.000 2.665 212 C HA 0.133 4.595 4.460 0.002 0.000 0.416 212 C C -0.237 174.443 174.990 -0.518 0.000 1.305 212 C CA 0.142 58.838 59.018 -0.536 0.000 1.903 212 C CB -1.008 26.337 27.740 -0.658 0.000 2.704 212 C HN 0.171 nan 8.230 nan 0.000 0.629 213 Y N -0.247 120.053 120.300 0.000 0.000 2.571 213 Y HA 0.431 4.983 4.550 0.003 0.000 0.341 213 Y C -0.260 175.735 175.900 0.157 0.000 1.076 213 Y CA -1.109 57.045 58.100 0.090 0.000 1.029 213 Y CB 1.007 39.508 38.460 0.068 0.000 1.308 213 Y HN 0.295 nan 8.280 nan 0.000 0.461 214 V N 2.478 122.604 119.914 0.353 0.000 2.247 214 V HA 0.570 4.691 4.120 0.002 0.000 0.262 214 V C 0.463 176.486 176.094 -0.117 0.000 1.096 214 V CA -0.989 61.509 62.300 0.330 0.000 0.895 214 V CB -0.114 31.968 31.823 0.432 0.000 1.141 214 V HN 0.856 nan 8.190 nan 0.000 0.478 215 A N 6.132 128.612 122.820 -0.566 0.000 2.540 215 A HA 0.504 4.825 4.320 0.002 0.000 0.239 215 A C 0.138 177.064 177.584 -1.097 0.000 1.061 215 A CA -0.067 51.422 52.037 -0.913 0.000 0.758 215 A CB 0.047 18.399 19.000 -1.082 0.000 0.991 215 A HN 0.976 nan 8.150 nan 0.000 0.502 216 L N 0.105 120.971 121.223 -0.595 0.000 2.307 216 L HA 0.660 5.001 4.340 0.002 0.000 0.282 216 L C 0.051 176.701 176.870 -0.366 0.000 1.051 216 L CA -0.763 53.830 54.840 -0.412 0.000 0.804 216 L CB 0.977 42.880 42.059 -0.260 0.000 1.197 216 L HN 0.701 nan 8.230 nan 0.000 0.431 217 D N 1.619 121.861 120.400 -0.262 0.000 3.082 217 D HA -0.261 4.380 4.640 0.002 0.000 0.234 217 D C 0.321 176.524 176.300 -0.162 0.000 1.159 217 D CA 0.601 54.500 54.000 -0.169 0.000 0.875 217 D CB -0.500 40.219 40.800 -0.135 0.000 0.946 217 D HN 0.644 nan 8.370 nan 0.000 0.411 218 F N 0.753 120.645 119.950 -0.096 0.000 2.161 218 F HA -0.087 4.441 4.527 0.002 0.000 0.300 218 F C 2.407 178.213 175.800 0.010 0.000 1.089 218 F CA 1.800 59.776 58.000 -0.040 0.000 1.282 218 F CB -0.140 38.883 39.000 0.037 0.000 1.010 218 F HN 0.456 nan 8.300 nan 0.000 0.485 219 E N 0.175 120.495 120.200 0.200 0.000 2.017 219 E HA -0.221 4.131 4.350 0.002 0.000 0.193 219 E C 2.002 178.657 176.600 0.092 0.000 0.997 219 E CA 1.442 57.925 56.400 0.138 0.000 0.804 219 E CB -0.237 29.515 29.700 0.086 0.000 0.757 219 E HN 0.369 nan 8.360 nan 0.000 0.448 220 N N 0.442 119.162 118.700 0.034 0.000 2.309 220 N HA -0.160 4.581 4.740 0.002 0.000 0.182 220 N C 1.709 177.217 175.510 -0.002 0.000 1.018 220 N CA 0.819 53.875 53.050 0.010 0.000 0.876 220 N CB -0.117 38.358 38.487 -0.020 0.000 0.972 220 N HN 0.181 nan 8.380 nan 0.000 0.434 221 E N 1.026 121.198 120.200 -0.047 0.000 2.153 221 E HA -0.046 4.305 4.350 0.002 0.000 0.194 221 E C 1.895 178.565 176.600 0.118 0.000 0.988 221 E CA 0.768 57.091 56.400 -0.128 0.000 0.811 221 E CB -0.068 29.348 29.700 -0.473 0.000 0.746 221 E HN 0.171 nan 8.360 nan 0.000 0.466 222 M N -0.415 119.323 119.600 0.230 0.000 2.149 222 M HA -0.111 4.370 4.480 0.002 0.000 0.261 222 M C 2.180 178.582 176.300 0.170 0.000 1.064 222 M CA 1.547 57.005 55.300 0.262 0.000 1.102 222 M CB -1.073 31.660 32.600 0.221 0.000 1.369 222 M HN 0.209 nan 8.290 nan 0.000 0.408 223 A N -0.225 122.661 122.820 0.111 0.000 1.929 223 A HA -0.097 4.225 4.320 0.002 0.000 0.216 223 A C 2.234 179.864 177.584 0.077 0.000 1.176 223 A CA 1.937 54.021 52.037 0.078 0.000 0.628 223 A CB -0.989 18.040 19.000 0.048 0.000 0.816 223 A HN 0.489 nan 8.150 nan 0.000 0.444 224 T N 0.719 115.317 114.554 0.072 0.000 2.759 224 T HA -0.106 4.246 4.350 0.002 0.000 0.269 224 T C 2.171 176.955 174.700 0.139 0.000 1.042 224 T CA 1.623 63.768 62.100 0.076 0.000 1.140 224 T CB -0.501 68.384 68.868 0.028 0.000 0.864 224 T HN 0.597 nan 8.240 nan 0.000 0.455 225 A N 1.741 124.694 122.820 0.221 0.000 1.865 225 A HA 0.123 4.444 4.320 0.002 0.000 0.217 225 A C 2.715 180.374 177.584 0.124 0.000 1.191 225 A CA 1.931 54.097 52.037 0.215 0.000 0.623 225 A CB -1.272 17.877 19.000 0.247 0.000 0.826 225 A HN 0.535 nan 8.150 nan 0.000 0.444 226 A N -0.939 121.945 122.820 0.107 0.000 1.972 226 A HA -0.024 4.298 4.320 0.002 0.000 0.219 226 A C 2.198 179.818 177.584 0.059 0.000 1.169 226 A CA 1.883 53.963 52.037 0.073 0.000 0.635 226 A CB -0.592 18.448 19.000 0.066 0.000 0.810 226 A HN 0.428 nan 8.150 nan 0.000 0.446 227 S N 0.235 115.971 115.700 0.061 0.000 2.593 227 S HA 0.118 4.589 4.470 0.002 0.000 0.217 227 S C 0.671 175.301 174.600 0.048 0.000 0.966 227 S CA 0.364 58.592 58.200 0.046 0.000 0.914 227 S CB -0.291 62.932 63.200 0.038 0.000 0.776 227 S HN 0.507 nan 8.310 nan 0.000 0.523 228 S N 3.310 119.047 115.700 0.062 0.000 3.604 228 S HA -0.139 4.332 4.470 0.002 0.000 0.181 228 S C 0.784 175.415 174.600 0.052 0.000 0.504 228 S CA 0.302 58.539 58.200 0.062 0.000 1.393 228 S CB -1.031 62.202 63.200 0.055 0.000 1.223 228 S HN 0.768 nan 8.310 nan 0.000 0.320 229 S N 1.365 117.099 115.700 0.056 0.000 2.607 229 S HA 0.470 4.941 4.470 0.002 0.000 0.272 229 S C 1.156 175.789 174.600 0.055 0.000 1.166 229 S CA -0.308 57.920 58.200 0.046 0.000 1.021 229 S CB 0.587 63.809 63.200 0.037 0.000 1.113 229 S HN 0.819 nan 8.310 nan 0.000 0.531 230 S N 0.551 116.279 115.700 0.047 0.000 3.054 230 S HA 0.028 4.499 4.470 0.002 0.000 0.243 230 S C 1.356 175.997 174.600 0.068 0.000 1.013 230 S CA 0.234 58.465 58.200 0.052 0.000 1.119 230 S CB -1.566 61.657 63.200 0.039 0.000 0.838 230 S HN 0.710 nan 8.310 nan 0.000 0.505 231 L N -2.265 119.011 121.223 0.090 0.000 2.291 231 L HA 0.238 4.579 4.340 0.002 0.000 0.214 231 L C 0.583 177.529 176.870 0.128 0.000 1.120 231 L CA 0.495 55.415 54.840 0.134 0.000 0.799 231 L CB -0.599 41.582 42.059 0.202 0.000 0.925 231 L HN 0.056 nan 8.230 nan 0.000 0.446 232 E N 2.778 123.036 120.200 0.096 0.000 2.406 232 E HA 0.071 4.423 4.350 0.002 0.000 0.258 232 E C -0.577 176.065 176.600 0.071 0.000 1.043 232 E CA 0.621 57.067 56.400 0.077 0.000 0.929 232 E CB 0.904 30.642 29.700 0.063 0.000 0.969 232 E HN 0.157 nan 8.360 nan 0.000 0.462 233 K N 1.912 122.353 120.400 0.068 0.000 2.604 233 K HA 0.217 4.538 4.320 0.002 0.000 0.247 233 K C -0.880 175.759 176.600 0.065 0.000 0.956 233 K CA -0.380 55.947 56.287 0.067 0.000 0.896 233 K CB 0.844 33.388 32.500 0.072 0.000 1.131 233 K HN 0.175 nan 8.250 nan 0.000 0.440 234 S N 2.817 118.558 115.700 0.068 0.000 2.584 234 S HA 0.257 4.728 4.470 0.002 0.000 0.270 234 S C -0.886 173.799 174.600 0.141 0.000 1.346 234 S CA -0.281 57.964 58.200 0.076 0.000 1.018 234 S CB 0.249 63.478 63.200 0.048 0.000 0.899 234 S HN 0.552 nan 8.310 nan 0.000 0.542 235 Y N 0.254 120.535 120.300 -0.032 0.000 2.504 235 Y HA 0.377 4.929 4.550 0.002 0.000 0.344 235 Y C -0.541 175.339 175.900 -0.032 0.000 1.023 235 Y CA -0.864 57.217 58.100 -0.031 0.000 1.020 235 Y CB 1.187 39.622 38.460 -0.042 0.000 1.282 235 Y HN 0.702 nan 8.280 nan 0.000 0.454 236 E N 4.537 124.370 120.200 -0.612 0.000 2.313 236 E HA 0.267 4.618 4.350 0.002 0.000 0.276 236 E C -1.201 174.859 176.600 -0.899 0.000 1.031 236 E CA -0.511 55.556 56.400 -0.554 0.000 0.857 236 E CB 0.960 30.459 29.700 -0.335 0.000 1.040 236 E HN 0.659 nan 8.360 nan 0.000 0.408 237 L N 5.888 126.842 121.223 -0.448 0.000 2.600 237 L HA 0.259 4.600 4.340 0.002 0.000 0.221 237 L C -1.671 175.092 176.870 -0.180 0.000 1.197 237 L CA -1.304 53.377 54.840 -0.264 0.000 0.838 237 L CB 0.070 42.065 42.059 -0.107 0.000 1.474 237 L HN 0.589 nan 8.230 nan 0.000 0.514 238 P HA -0.082 nan 4.420 nan 0.000 0.222 238 P C -0.356 176.917 177.300 -0.044 0.000 1.147 238 P CA 1.000 64.080 63.100 -0.034 0.000 0.790 238 P CB -0.054 31.650 31.700 0.007 0.000 0.780 239 D N -1.366 119.006 120.400 -0.047 0.000 2.311 239 D HA 0.072 4.713 4.640 0.002 0.000 0.278 239 D C 1.390 177.646 176.300 -0.073 0.000 1.189 239 D CA 0.286 54.258 54.000 -0.047 0.000 1.117 239 D CB -0.569 40.213 40.800 -0.030 0.000 1.168 239 D HN 0.022 nan 8.370 nan 0.000 0.509 240 G N -1.260 107.500 108.800 -0.065 0.000 3.228 240 G HA2 -0.034 3.928 3.960 0.002 0.000 0.245 240 G HA3 -0.034 3.928 3.960 0.002 0.000 0.245 240 G C 0.473 175.327 174.900 -0.077 0.000 1.051 240 G CA -0.271 44.784 45.100 -0.076 0.000 0.809 240 G HN 0.382 nan 8.290 nan 0.000 0.531 241 Q N 2.296 122.053 119.800 -0.071 0.000 2.359 241 Q HA 0.187 4.529 4.340 0.002 0.000 0.249 241 Q C 0.494 176.444 176.000 -0.084 0.000 1.181 241 Q CA -0.332 55.437 55.803 -0.057 0.000 0.897 241 Q CB 0.603 29.317 28.738 -0.039 0.000 1.424 241 Q HN 0.249 nan 8.270 nan 0.000 0.478 242 V N 3.764 123.636 119.914 -0.069 0.000 2.479 242 V HA 0.034 4.155 4.120 0.002 0.000 0.284 242 V C 0.432 176.497 176.094 -0.048 0.000 0.981 242 V CA 0.175 62.436 62.300 -0.066 0.000 1.139 242 V CB -0.503 31.299 31.823 -0.035 0.000 0.947 242 V HN 0.658 nan 8.190 nan 0.000 0.468 243 I N 5.000 125.514 120.570 -0.093 0.000 2.325 243 I HA 0.400 4.571 4.170 0.002 0.000 0.291 243 I C 0.424 176.502 176.117 -0.064 0.000 1.019 243 I CA 0.176 61.369 61.300 -0.178 0.000 1.302 243 I CB 1.373 39.147 38.000 -0.377 0.000 1.401 243 I HN 0.803 nan 8.210 nan 0.000 0.485 244 T N 8.117 122.670 114.554 -0.000 0.000 2.758 244 T HA 0.604 4.955 4.350 0.002 0.000 0.285 244 T C -0.596 174.133 174.700 0.048 0.000 0.981 244 T CA -0.368 61.757 62.100 0.042 0.000 0.965 244 T CB 0.124 69.030 68.868 0.063 0.000 0.927 244 T HN 0.386 nan 8.240 nan 0.000 0.448 245 I N 3.969 124.549 120.570 0.017 0.000 2.436 245 I HA 0.588 4.759 4.170 0.002 0.000 0.289 245 I C 0.977 177.088 176.117 -0.010 0.000 1.010 245 I CA -0.299 60.995 61.300 -0.009 0.000 1.098 245 I CB 2.207 40.177 38.000 -0.051 0.000 1.266 245 I HN 0.777 nan 8.210 nan 0.000 0.434 246 G N 3.319 112.104 108.800 -0.026 0.000 2.613 246 G HA2 0.035 3.996 3.960 0.002 0.000 0.208 246 G HA3 0.035 3.996 3.960 0.002 0.000 0.208 246 G C 0.679 175.537 174.900 -0.070 0.000 1.318 246 G CA 0.110 45.218 45.100 0.013 0.000 0.559 246 G HN 0.566 nan 8.290 nan 0.000 1.015 247 N N 1.475 120.037 118.700 -0.229 0.000 2.413 247 N HA 0.058 4.799 4.740 0.002 0.000 0.193 247 N C 1.869 176.825 175.510 -0.923 0.000 1.043 247 N CA 0.859 53.541 53.050 -0.614 0.000 0.910 247 N CB -0.264 38.068 38.487 -0.258 0.000 1.111 247 N HN 0.215 nan 8.380 nan 0.000 0.452 248 E N 2.560 122.480 120.200 -0.467 0.000 2.208 248 E HA -0.348 4.004 4.350 0.002 0.000 0.202 248 E C 1.725 178.095 176.600 -0.384 0.000 1.014 248 E CA 1.152 57.321 56.400 -0.386 0.000 0.819 248 E CB -0.464 29.087 29.700 -0.249 0.000 0.735 248 E HN 0.450 nan 8.360 nan 0.000 0.469 249 R N 0.897 121.185 120.500 -0.354 0.000 2.133 249 R HA -0.231 4.110 4.340 0.002 0.000 0.245 249 R C 2.601 178.812 176.300 -0.149 0.000 1.137 249 R CA 2.781 58.727 56.100 -0.257 0.000 0.947 249 R CB -0.531 29.667 30.300 -0.170 0.000 0.865 249 R HN 0.422 nan 8.270 nan 0.000 0.437 250 F N -1.129 118.853 119.950 0.055 0.000 2.317 250 F HA 0.262 4.791 4.527 0.004 0.000 0.293 250 F C 1.763 177.710 175.800 0.245 0.000 1.085 250 F CA 0.026 58.169 58.000 0.238 0.000 1.390 250 F CB -0.589 38.619 39.000 0.346 0.000 1.077 250 F HN -0.215 nan 8.300 nan 0.000 0.517 251 R N -0.062 120.325 120.500 -0.188 0.000 2.395 251 R HA -0.072 4.269 4.340 0.002 0.000 0.203 251 R C 1.536 177.667 176.300 -0.282 0.000 1.076 251 R CA 0.735 56.679 56.100 -0.260 0.000 1.059 251 R CB -0.844 29.268 30.300 -0.314 0.000 0.860 251 R HN 0.554 nan 8.270 nan 0.000 0.476 252 C N -0.372 118.819 119.300 -0.182 0.000 2.393 252 C HA 0.203 4.665 4.460 0.002 0.000 0.332 252 C C -0.909 174.075 174.990 -0.011 0.000 1.423 252 C CA -0.264 58.728 59.018 -0.044 0.000 2.097 252 C CB -0.269 27.334 27.740 -0.228 0.000 2.274 252 C HN 0.185 nan 8.230 nan 0.000 0.570 253 P HA -0.133 nan 4.420 nan 0.000 0.221 253 P C 1.211 178.579 177.300 0.113 0.000 1.145 253 P CA 1.379 64.513 63.100 0.057 0.000 0.795 253 P CB -0.276 31.489 31.700 0.109 0.000 0.775 254 E N -0.648 119.503 120.200 -0.082 0.000 2.187 254 E HA -0.213 4.138 4.350 0.002 0.000 0.199 254 E C 1.190 177.641 176.600 -0.249 0.000 1.004 254 E CA 1.578 57.694 56.400 -0.473 0.000 0.813 254 E CB -0.379 28.618 29.700 -1.171 0.000 0.736 254 E HN 0.204 nan 8.360 nan 0.000 0.468 255 T N 0.927 115.297 114.554 -0.306 0.000 2.929 255 T HA -0.118 4.233 4.350 0.002 0.000 0.271 255 T C 1.616 176.265 174.700 -0.085 0.000 1.085 255 T CA 0.759 62.753 62.100 -0.177 0.000 1.125 255 T CB -0.106 68.561 68.868 -0.335 0.000 0.874 255 T HN 0.219 nan 8.240 nan 0.000 0.494 256 L N -0.421 120.715 121.223 -0.145 0.000 2.549 256 L HA 0.049 4.390 4.340 0.002 0.000 0.229 256 L C 1.505 177.995 176.870 -0.635 0.000 1.158 256 L CA 0.891 55.524 54.840 -0.345 0.000 0.842 256 L CB -0.447 41.362 42.059 -0.417 0.000 0.952 256 L HN 0.260 nan 8.230 nan 0.000 0.452 257 F N -1.072 118.953 119.950 0.126 0.000 2.653 257 F HA 0.129 4.657 4.527 0.002 0.000 0.288 257 F C 0.924 176.843 175.800 0.198 0.000 1.121 257 F CA -0.131 57.986 58.000 0.195 0.000 1.384 257 F CB 0.319 39.384 39.000 0.109 0.000 1.115 257 F HN -0.058 nan 8.300 nan 0.000 0.599 258 Q N 0.109 120.072 119.800 0.273 0.000 3.122 258 Q HA 0.243 4.584 4.340 0.002 0.000 0.282 258 Q C -2.156 173.940 176.000 0.160 0.000 0.947 258 Q CA -1.460 54.483 55.803 0.233 0.000 0.812 258 Q CB 1.216 30.139 28.738 0.309 0.000 1.333 258 Q HN -0.050 nan 8.270 nan 0.000 0.430 259 P HA -0.243 nan 4.420 nan 0.000 0.224 259 P C 0.895 178.174 177.300 -0.036 0.000 1.142 259 P CA 1.353 64.450 63.100 -0.005 0.000 0.778 259 P CB 0.216 31.899 31.700 -0.028 0.000 0.764 260 S N -1.497 114.166 115.700 -0.062 0.000 2.407 260 S HA -0.248 4.224 4.470 0.002 0.000 0.235 260 S C 1.669 176.154 174.600 -0.192 0.000 1.036 260 S CA 1.269 59.384 58.200 -0.141 0.000 1.013 260 S CB -1.879 61.201 63.200 -0.201 0.000 0.820 260 S HN 0.133 nan 8.310 nan 0.000 0.476 261 F N 2.281 122.142 119.950 -0.148 0.000 2.161 261 F HA -0.028 4.500 4.527 0.002 0.000 0.300 261 F C 2.185 177.821 175.800 -0.273 0.000 1.089 261 F CA 1.409 59.281 58.000 -0.214 0.000 1.282 261 F CB -0.433 38.354 39.000 -0.355 0.000 1.010 261 F HN 0.327 nan 8.300 nan 0.000 0.485 262 I N -3.675 116.822 120.570 -0.122 0.000 3.941 262 I HA 0.493 4.665 4.170 0.002 0.000 0.321 262 I C 1.040 177.125 176.117 -0.054 0.000 1.284 262 I CA 0.570 61.800 61.300 -0.116 0.000 1.226 262 I CB 0.024 37.923 38.000 -0.168 0.000 1.045 262 I HN 0.065 nan 8.210 nan 0.000 0.420 263 G N 2.413 111.178 108.800 -0.058 0.000 2.683 263 G HA2 -0.135 3.826 3.960 0.002 0.000 0.234 263 G HA3 -0.135 3.826 3.960 0.002 0.000 0.234 263 G C -0.541 174.332 174.900 -0.045 0.000 1.135 263 G CA -0.278 44.794 45.100 -0.046 0.000 0.975 263 G HN 0.315 nan 8.290 nan 0.000 0.511 264 M N -0.085 119.484 119.600 -0.051 0.000 2.393 264 M HA 0.402 4.883 4.480 0.002 0.000 0.299 264 M C 0.630 176.904 176.300 -0.042 0.000 1.103 264 M CA -0.934 54.338 55.300 -0.046 0.000 0.910 264 M CB 1.741 34.311 32.600 -0.051 0.000 1.659 264 M HN 0.025 nan 8.290 nan 0.000 0.445 265 E N 0.571 120.749 120.200 -0.037 0.000 2.502 265 E HA 0.039 4.391 4.350 0.002 0.000 0.194 265 E C 0.284 176.868 176.600 -0.027 0.000 1.062 265 E CA 0.120 56.501 56.400 -0.031 0.000 0.867 265 E CB -0.008 29.676 29.700 -0.027 0.000 0.888 265 E HN 0.687 nan 8.360 nan 0.000 0.510 266 S N 0.220 115.901 115.700 -0.031 0.000 2.603 266 S HA 0.535 5.006 4.470 0.002 0.000 0.268 266 S C 0.441 175.027 174.600 -0.024 0.000 1.317 266 S CA -0.655 57.527 58.200 -0.031 0.000 1.012 266 S CB 1.847 65.022 63.200 -0.041 0.000 0.926 266 S HN 0.128 nan 8.310 nan 0.000 0.539 267 A N 1.567 124.372 122.820 -0.025 0.000 2.332 267 A HA 0.644 4.966 4.320 0.002 0.000 0.258 267 A C 0.889 178.458 177.584 -0.025 0.000 1.087 267 A CA -0.178 51.845 52.037 -0.024 0.000 0.802 267 A CB -0.585 18.391 19.000 -0.039 0.000 1.042 267 A HN 1.237 nan 8.150 nan 0.000 0.489 268 G N -0.423 108.376 108.800 -0.002 0.000 2.616 268 G HA2 0.399 4.361 3.960 0.002 0.000 0.268 268 G HA3 0.399 4.361 3.960 0.002 0.000 0.268 268 G C 0.797 175.691 174.900 -0.009 0.000 1.213 268 G CA -0.323 44.795 45.100 0.030 0.000 0.926 268 G HN 0.529 nan 8.290 nan 0.000 0.523 269 I N 0.790 121.344 120.570 -0.026 0.000 2.087 269 I HA -0.279 3.892 4.170 0.002 0.000 0.240 269 I C 2.850 179.035 176.117 0.113 0.000 1.054 269 I CA 2.262 63.553 61.300 -0.014 0.000 1.311 269 I CB -0.495 37.409 38.000 -0.159 0.000 1.024 269 I HN 0.748 nan 8.210 nan 0.000 0.402 270 H N 0.470 119.637 119.070 0.162 0.000 2.319 270 H HA -0.180 4.377 4.556 0.002 0.000 0.297 270 H C 1.859 177.309 175.328 0.203 0.000 1.097 270 H CA 1.987 58.185 56.048 0.249 0.000 1.285 270 H CB -1.124 28.862 29.762 0.372 0.000 1.368 270 H HN 0.486 nan 8.280 nan 0.000 0.495 271 E N 0.223 120.186 120.200 -0.394 0.000 2.077 271 E HA -0.099 4.252 4.350 0.002 0.000 0.193 271 E C 2.111 178.722 176.600 0.019 0.000 0.989 271 E CA 1.660 57.945 56.400 -0.192 0.000 0.800 271 E CB 0.014 29.544 29.700 -0.283 0.000 0.746 271 E HN 0.544 nan 8.360 nan 0.000 0.452 272 T N 0.288 114.830 114.554 -0.020 0.000 2.962 272 T HA -0.087 4.265 4.350 0.002 0.000 0.270 272 T C 1.845 176.547 174.700 0.003 0.000 1.088 272 T CA 1.226 63.321 62.100 -0.007 0.000 1.127 272 T CB -0.150 68.704 68.868 -0.024 0.000 0.883 272 T HN 0.145 nan 8.240 nan 0.000 0.493 273 T N 0.780 115.360 114.554 0.044 0.000 2.770 273 T HA -0.059 4.292 4.350 0.002 0.000 0.263 273 T C 1.578 176.276 174.700 -0.003 0.000 1.039 273 T CA 0.934 63.050 62.100 0.028 0.000 1.142 273 T CB -0.415 68.502 68.868 0.082 0.000 0.868 273 T HN 0.493 nan 8.240 nan 0.000 0.435 274 Y N 2.531 122.830 120.300 -0.001 0.000 2.165 274 Y HA -0.181 4.371 4.550 0.002 0.000 0.286 274 Y C 1.949 177.838 175.900 -0.019 0.000 1.155 274 Y CA 1.610 59.726 58.100 0.027 0.000 1.164 274 Y CB -0.698 37.809 38.460 0.077 0.000 0.978 274 Y HN 0.282 nan 8.280 nan 0.000 0.513 275 N N -0.911 117.722 118.700 -0.112 0.000 2.309 275 N HA -0.173 4.568 4.740 0.002 0.000 0.182 275 N C 2.002 177.385 175.510 -0.212 0.000 1.018 275 N CA 1.013 53.968 53.050 -0.160 0.000 0.876 275 N CB -0.256 38.211 38.487 -0.034 0.000 0.972 275 N HN 0.273 nan 8.380 nan 0.000 0.434 276 S N 0.969 116.554 115.700 -0.192 0.000 2.329 276 S HA 0.015 4.486 4.470 0.002 0.000 0.215 276 S C 1.832 176.266 174.600 -0.277 0.000 1.031 276 S CA 0.667 58.738 58.200 -0.216 0.000 0.985 276 S CB -0.275 62.834 63.200 -0.153 0.000 0.917 276 S HN 0.194 nan 8.310 nan 0.000 0.441 277 I N 1.203 121.588 120.570 -0.309 0.000 2.248 277 I HA -0.257 3.915 4.170 0.002 0.000 0.248 277 I C 2.449 178.373 176.117 -0.322 0.000 1.107 277 I CA 1.182 62.259 61.300 -0.372 0.000 1.373 277 I CB -0.420 37.197 38.000 -0.639 0.000 1.055 277 I HN 0.345 nan 8.210 nan 0.000 0.418 278 M N 0.697 120.070 119.600 -0.378 0.000 2.065 278 M HA -0.198 4.284 4.480 0.002 0.000 0.259 278 M C 2.160 178.343 176.300 -0.195 0.000 1.071 278 M CA 1.851 56.972 55.300 -0.297 0.000 1.109 278 M CB -0.735 31.633 32.600 -0.386 0.000 1.313 278 M HN -0.007 nan 8.290 nan 0.000 0.408 279 K N -0.748 119.519 120.400 -0.221 0.000 2.211 279 K HA -0.075 4.247 4.320 0.002 0.000 0.204 279 K C 0.624 177.116 176.600 -0.181 0.000 1.047 279 K CA 0.386 56.550 56.287 -0.204 0.000 0.935 279 K CB -0.516 31.800 32.500 -0.307 0.000 0.728 279 K HN 0.336 nan 8.250 nan 0.000 0.452 280 C N 2.020 121.172 119.300 -0.246 0.000 2.745 280 C HA -0.018 4.443 4.460 0.002 0.000 0.387 280 C C 0.986 175.993 174.990 0.028 0.000 1.312 280 C CA -1.063 57.940 59.018 -0.024 0.000 2.204 280 C CB 0.102 27.787 27.740 -0.092 0.000 2.686 280 C HN 0.450 nan 8.230 nan 0.000 0.705 281 D N -0.003 120.432 120.400 0.057 0.000 2.390 281 D HA 0.043 4.684 4.640 0.002 0.000 0.236 281 D C 0.613 176.900 176.300 -0.021 0.000 1.189 281 D CA 0.092 54.096 54.000 0.007 0.000 0.887 281 D CB 0.460 41.248 40.800 -0.021 0.000 1.198 281 D HN 0.303 nan 8.370 nan 0.000 0.444 282 I N 1.470 122.031 120.570 -0.016 0.000 2.628 282 I HA -0.027 4.144 4.170 0.002 0.000 0.255 282 I C 1.772 177.891 176.117 0.003 0.000 1.119 282 I CA 0.561 61.860 61.300 -0.001 0.000 1.448 282 I CB -0.470 37.535 38.000 0.008 0.000 1.133 282 I HN 0.381 nan 8.210 nan 0.000 0.438 283 D N 0.792 121.182 120.400 -0.016 0.000 2.182 283 D HA -0.142 4.499 4.640 0.002 0.000 0.201 283 D C 2.247 178.529 176.300 -0.029 0.000 0.986 283 D CA 1.377 55.367 54.000 -0.018 0.000 0.847 283 D CB -0.251 40.525 40.800 -0.039 0.000 0.942 283 D HN 0.506 nan 8.370 nan 0.000 0.467 284 I N -1.800 118.728 120.570 -0.070 0.000 2.676 284 I HA -0.068 4.104 4.170 0.002 0.000 0.259 284 I C 1.891 177.999 176.117 -0.016 0.000 1.194 284 I CA 0.537 61.791 61.300 -0.076 0.000 1.473 284 I CB -0.146 37.762 38.000 -0.153 0.000 1.096 284 I HN -0.195 nan 8.210 nan 0.000 0.443 285 R N 2.685 123.181 120.500 -0.005 0.000 2.140 285 R HA -0.230 4.111 4.340 0.002 0.000 0.250 285 R C 2.310 178.682 176.300 0.120 0.000 1.150 285 R CA 2.441 58.544 56.100 0.005 0.000 0.966 285 R CB -0.776 29.589 30.300 0.108 0.000 0.869 285 R HN 0.661 nan 8.270 nan 0.000 0.445 286 K N 0.512 121.008 120.400 0.159 0.000 2.103 286 K HA -0.164 4.157 4.320 0.002 0.000 0.207 286 K C 1.097 177.788 176.600 0.153 0.000 1.048 286 K CA 1.935 58.333 56.287 0.185 0.000 0.930 286 K CB -0.112 32.455 32.500 0.111 0.000 0.716 286 K HN 0.066 nan 8.250 nan 0.000 0.444 287 D N 1.260 121.721 120.400 0.101 0.000 2.103 287 D HA -0.082 4.559 4.640 0.002 0.000 0.199 287 D C 2.114 178.458 176.300 0.073 0.000 0.978 287 D CA 0.843 54.900 54.000 0.094 0.000 0.829 287 D CB -0.275 40.593 40.800 0.112 0.000 0.981 287 D HN 0.086 nan 8.370 nan 0.000 0.464 288 L N 0.364 121.600 121.223 0.022 0.000 1.970 288 L HA -0.201 4.141 4.340 0.002 0.000 0.212 288 L C 2.429 179.270 176.870 -0.048 0.000 1.071 288 L CA 1.424 56.230 54.840 -0.055 0.000 0.751 288 L CB -1.316 40.642 42.059 -0.168 0.000 0.889 288 L HN 0.062 nan 8.230 nan 0.000 0.432 289 Y N -0.342 119.979 120.300 0.035 0.000 2.193 289 Y HA -0.254 4.297 4.550 0.002 0.000 0.285 289 Y C 2.393 178.319 175.900 0.043 0.000 1.166 289 Y CA 1.224 59.351 58.100 0.044 0.000 1.181 289 Y CB -0.836 37.650 38.460 0.043 0.000 0.976 289 Y HN 0.200 nan 8.280 nan 0.000 0.520 290 A N -1.171 121.764 122.820 0.193 0.000 2.238 290 A HA 0.083 4.404 4.320 0.002 0.000 0.210 290 A C 0.806 178.441 177.584 0.084 0.000 1.179 290 A CA 0.257 52.367 52.037 0.122 0.000 0.827 290 A CB -0.110 18.950 19.000 0.100 0.000 0.856 290 A HN 0.342 nan 8.150 nan 0.000 0.488 291 N N 0.682 119.424 118.700 0.071 0.000 2.679 291 N HA 0.080 4.821 4.740 0.002 0.000 0.302 291 N C -1.207 174.328 175.510 0.042 0.000 1.941 291 N CA -0.117 52.963 53.050 0.050 0.000 0.875 291 N CB 0.309 38.821 38.487 0.043 0.000 1.278 291 N HN 0.459 nan 8.380 nan 0.000 0.490 292 N N 0.673 119.404 118.700 0.052 0.000 2.469 292 N HA 0.211 4.952 4.740 0.002 0.000 0.239 292 N C -1.041 174.497 175.510 0.046 0.000 1.053 292 N CA -0.285 52.793 53.050 0.047 0.000 0.937 292 N CB 0.773 39.301 38.487 0.069 0.000 1.163 292 N HN -0.115 nan 8.380 nan 0.000 0.509 293 V N 4.277 124.212 119.914 0.035 0.000 2.384 293 V HA 0.350 4.471 4.120 0.002 0.000 0.287 293 V C 0.129 176.242 176.094 0.031 0.000 1.020 293 V CA -0.735 61.584 62.300 0.032 0.000 0.850 293 V CB 1.268 33.105 31.823 0.025 0.000 0.987 293 V HN 0.697 nan 8.190 nan 0.000 0.436 294 M N 4.323 123.941 119.600 0.030 0.000 2.235 294 M HA 0.526 5.007 4.480 0.002 0.000 0.351 294 M C 0.164 176.470 176.300 0.009 0.000 1.178 294 M CA 0.686 55.999 55.300 0.021 0.000 1.143 294 M CB 1.554 34.165 32.600 0.020 0.000 1.530 294 M HN 0.865 nan 8.290 nan 0.000 0.461 295 S N 1.085 116.787 115.700 0.003 0.000 2.541 295 S HA 0.982 5.453 4.470 0.002 0.000 0.271 295 S C -0.392 174.194 174.600 -0.023 0.000 1.133 295 S CA -0.307 57.891 58.200 -0.005 0.000 0.876 295 S CB 1.612 64.824 63.200 0.020 0.000 1.105 295 S HN 1.445 nan 8.310 nan 0.000 0.470 296 G N 0.699 109.468 108.800 -0.051 0.000 2.373 296 G HA2 0.357 4.318 3.960 0.002 0.000 0.634 296 G HA3 0.357 4.318 3.960 0.002 0.000 0.634 296 G C 0.523 175.342 174.900 -0.135 0.000 1.267 296 G CA -0.032 45.027 45.100 -0.069 0.000 1.008 296 G HN 1.642 nan 8.290 nan 0.000 0.497 297 G N -1.375 107.343 108.800 -0.137 0.000 2.394 297 G HA2 0.139 4.101 3.960 0.002 0.000 0.215 297 G HA3 0.139 4.101 3.960 0.002 0.000 0.215 297 G C 1.798 176.522 174.900 -0.294 0.000 1.165 297 G CA 2.469 47.462 45.100 -0.178 0.000 0.784 297 G HN 1.188 nan 8.290 nan 0.000 0.535 298 T N 1.072 115.453 114.554 -0.288 0.000 2.833 298 T HA -0.145 4.206 4.350 0.002 0.000 0.269 298 T C 2.721 177.025 174.700 -0.659 0.000 1.054 298 T CA 2.005 63.815 62.100 -0.483 0.000 1.135 298 T CB -0.493 68.262 68.868 -0.187 0.000 0.869 298 T HN 0.569 nan 8.240 nan 0.000 0.466 299 T N 0.366 114.712 114.554 -0.346 0.000 3.098 299 T HA -0.011 4.341 4.350 0.002 0.000 0.266 299 T C 1.865 176.433 174.700 -0.220 0.000 1.145 299 T CA 0.458 62.423 62.100 -0.225 0.000 1.092 299 T CB -0.400 68.405 68.868 -0.105 0.000 0.908 299 T HN 0.109 nan 8.240 nan 0.000 0.526 300 M N 0.505 119.899 119.600 -0.342 0.000 2.296 300 M HA 0.115 4.596 4.480 0.002 0.000 0.265 300 M C -0.125 176.161 176.300 -0.023 0.000 1.064 300 M CA 0.412 55.602 55.300 -0.184 0.000 1.109 300 M CB -1.084 31.403 32.600 -0.188 0.000 1.396 300 M HN 0.297 nan 8.290 nan 0.000 0.430 301 Y N 1.185 121.510 120.300 0.042 0.000 2.650 301 Y HA 0.157 4.708 4.550 0.002 0.000 0.331 301 Y C -1.827 174.153 175.900 0.133 0.000 1.165 301 Y CA -3.165 54.986 58.100 0.085 0.000 1.473 301 Y CB -1.419 37.098 38.460 0.096 0.000 1.224 301 Y HN 0.083 nan 8.280 nan 0.000 0.533 302 P HA 0.112 nan 4.420 nan 0.000 0.268 302 P C 0.921 178.324 177.300 0.172 0.000 1.208 302 P CA 1.533 64.771 63.100 0.230 0.000 0.777 302 P CB 0.684 32.533 31.700 0.249 0.000 0.875 303 G N 1.711 110.551 108.800 0.067 0.000 2.234 303 G HA2 -0.350 3.611 3.960 0.002 0.000 0.260 303 G HA3 -0.350 3.611 3.960 0.002 0.000 0.260 303 G C 0.971 175.912 174.900 0.068 0.000 0.987 303 G CA 0.301 45.410 45.100 0.015 0.000 0.625 303 G HN 0.565 nan 8.290 nan 0.000 0.532 304 I N 0.931 121.587 120.570 0.144 0.000 2.394 304 I HA 0.101 4.272 4.170 0.002 0.000 0.251 304 I C 2.883 179.086 176.117 0.143 0.000 1.136 304 I CA 1.961 63.380 61.300 0.197 0.000 1.425 304 I CB -0.230 37.894 38.000 0.207 0.000 1.079 304 I HN 0.392 nan 8.210 nan 0.000 0.425 305 A N 0.777 123.650 122.820 0.088 0.000 1.845 305 A HA -0.255 4.067 4.320 0.002 0.000 0.215 305 A C 1.945 179.558 177.584 0.048 0.000 1.195 305 A CA 2.098 54.173 52.037 0.064 0.000 0.616 305 A CB -0.863 18.161 19.000 0.040 0.000 0.832 305 A HN 0.468 nan 8.150 nan 0.000 0.443 306 D N -0.522 119.889 120.400 0.018 0.000 2.133 306 D HA -0.181 4.460 4.640 0.002 0.000 0.195 306 D C 2.081 178.368 176.300 -0.021 0.000 0.997 306 D CA 1.072 55.063 54.000 -0.014 0.000 0.840 306 D CB -0.388 40.382 40.800 -0.050 0.000 0.947 306 D HN 0.214 nan 8.370 nan 0.000 0.452 307 R N 0.253 120.745 120.500 -0.012 0.000 2.088 307 R HA -0.046 4.295 4.340 0.002 0.000 0.232 307 R C 2.298 178.592 176.300 -0.010 0.000 1.136 307 R CA 0.790 56.852 56.100 -0.062 0.000 0.926 307 R CB -0.682 29.613 30.300 -0.009 0.000 0.837 307 R HN 0.221 nan 8.270 nan 0.000 0.429 308 M N 1.041 120.720 119.600 0.132 0.000 2.260 308 M HA -0.189 4.293 4.480 0.002 0.000 0.261 308 M C 2.075 178.441 176.300 0.110 0.000 1.066 308 M CA 1.375 56.776 55.300 0.169 0.000 1.082 308 M CB -0.782 31.939 32.600 0.203 0.000 1.388 308 M HN 0.122 nan 8.290 nan 0.000 0.419 309 Q N 0.570 120.411 119.800 0.067 0.000 2.002 309 Q HA -0.166 4.175 4.340 0.002 0.000 0.204 309 Q C 2.061 178.078 176.000 0.028 0.000 0.988 309 Q CA 1.542 57.374 55.803 0.048 0.000 0.843 309 Q CB -0.218 28.535 28.738 0.024 0.000 0.908 309 Q HN 0.278 nan 8.270 nan 0.000 0.420 310 K N 0.578 120.972 120.400 -0.011 0.000 2.155 310 K HA -0.061 4.260 4.320 0.002 0.000 0.203 310 K C 1.890 178.469 176.600 -0.035 0.000 1.052 310 K CA 0.551 56.818 56.287 -0.034 0.000 0.948 310 K CB -0.012 32.448 32.500 -0.066 0.000 0.728 310 K HN 0.222 nan 8.250 nan 0.000 0.448 311 E N 0.861 121.032 120.200 -0.048 0.000 2.023 311 E HA -0.179 4.172 4.350 0.002 0.000 0.196 311 E C 2.086 178.744 176.600 0.096 0.000 1.003 311 E CA 1.497 57.879 56.400 -0.029 0.000 0.809 311 E CB -0.265 29.391 29.700 -0.074 0.000 0.755 311 E HN 0.484 nan 8.360 nan 0.000 0.449 312 I N -0.263 120.397 120.570 0.150 0.000 2.617 312 I HA -0.103 4.068 4.170 0.002 0.000 0.256 312 I C 2.317 178.506 176.117 0.120 0.000 1.167 312 I CA 1.551 62.972 61.300 0.202 0.000 1.469 312 I CB -0.814 37.373 38.000 0.310 0.000 1.098 312 I HN -0.077 nan 8.210 nan 0.000 0.436 313 T N -0.525 114.066 114.554 0.062 0.000 2.929 313 T HA 0.071 4.422 4.350 0.002 0.000 0.271 313 T C 1.890 176.585 174.700 -0.009 0.000 1.085 313 T CA 1.014 63.119 62.100 0.008 0.000 1.125 313 T CB -0.371 68.495 68.868 -0.002 0.000 0.874 313 T HN 0.491 nan 8.240 nan 0.000 0.494 314 A N 1.010 123.829 122.820 -0.002 0.000 1.975 314 A HA 0.402 4.723 4.320 0.002 0.000 0.215 314 A C 2.303 179.864 177.584 -0.038 0.000 1.170 314 A CA 0.441 52.467 52.037 -0.019 0.000 0.656 314 A CB -0.473 18.515 19.000 -0.019 0.000 0.821 314 A HN 0.502 nan 8.150 nan 0.000 0.449 315 L N -0.626 120.576 121.223 -0.035 0.000 2.049 315 L HA 0.105 4.446 4.340 0.002 0.000 0.203 315 L C 1.520 178.282 176.870 -0.180 0.000 1.074 315 L CA 0.678 55.420 54.840 -0.162 0.000 0.749 315 L CB -0.408 41.535 42.059 -0.193 0.000 0.907 315 L HN 0.332 nan 8.230 nan 0.000 0.439 316 A N 0.286 123.107 122.820 0.001 0.000 2.276 316 A HA 0.524 4.846 4.320 0.002 0.000 0.300 316 A C -2.227 175.326 177.584 -0.051 0.000 1.235 316 A CA -1.257 50.824 52.037 0.073 0.000 0.867 316 A CB 0.008 19.033 19.000 0.041 0.000 1.137 316 A HN -0.026 nan 8.150 nan 0.000 0.527 317 P HA 0.253 nan 4.420 nan 0.000 0.288 317 P C 0.675 177.929 177.300 -0.076 0.000 1.291 317 P CA -0.252 62.821 63.100 -0.045 0.000 0.766 317 P CB 0.592 32.284 31.700 -0.015 0.000 1.242 318 S N -1.963 113.705 115.700 -0.052 0.000 2.539 318 S HA -0.006 4.465 4.470 0.002 0.000 0.221 318 S C 1.244 175.815 174.600 -0.047 0.000 0.987 318 S CA 0.198 58.366 58.200 -0.052 0.000 0.929 318 S CB -0.765 62.414 63.200 -0.036 0.000 0.832 318 S HN 0.581 nan 8.310 nan 0.000 0.492 319 T N -0.208 114.319 114.554 -0.045 0.000 3.113 319 T HA 0.178 4.529 4.350 0.002 0.000 0.263 319 T C 0.496 175.169 174.700 -0.045 0.000 1.143 319 T CA 0.304 62.383 62.100 -0.035 0.000 1.090 319 T CB -0.289 68.566 68.868 -0.021 0.000 0.922 319 T HN 0.177 nan 8.240 nan 0.000 0.521 320 M N 2.092 121.641 119.600 -0.084 0.000 2.314 320 M HA 0.385 4.867 4.480 0.002 0.000 0.342 320 M C -0.211 176.048 176.300 -0.069 0.000 1.171 320 M CA -1.350 53.886 55.300 -0.106 0.000 1.098 320 M CB 1.146 33.584 32.600 -0.269 0.000 1.559 320 M HN -0.044 nan 8.290 nan 0.000 0.459 321 K N 4.104 124.490 120.400 -0.023 0.000 2.267 321 K HA 0.416 4.737 4.320 0.002 0.000 0.282 321 K C -1.500 175.126 176.600 0.043 0.000 1.078 321 K CA -0.372 55.921 56.287 0.010 0.000 0.903 321 K CB 0.242 32.760 32.500 0.030 0.000 1.111 321 K HN 0.652 nan 8.250 nan 0.000 0.475 322 I N 4.130 124.723 120.570 0.039 0.000 2.385 322 I HA 0.275 4.446 4.170 0.002 0.000 0.294 322 I C -0.244 175.925 176.117 0.087 0.000 0.988 322 I CA -0.023 61.336 61.300 0.099 0.000 1.265 322 I CB 1.490 39.542 38.000 0.087 0.000 1.388 322 I HN 0.472 nan 8.210 nan 0.000 0.480 323 K N 6.714 127.177 120.400 0.104 0.000 2.652 323 K HA 0.455 4.776 4.320 0.002 0.000 0.249 323 K C -1.623 175.023 176.600 0.077 0.000 0.986 323 K CA -0.524 55.808 56.287 0.075 0.000 0.867 323 K CB 1.024 33.559 32.500 0.057 0.000 1.201 323 K HN 0.382 nan 8.250 nan 0.000 0.450 324 I N 5.793 126.405 120.570 0.071 0.000 2.325 324 I HA 0.268 4.439 4.170 0.002 0.000 0.291 324 I C -0.136 176.010 176.117 0.049 0.000 1.019 324 I CA -0.712 60.628 61.300 0.068 0.000 1.302 324 I CB 0.577 38.623 38.000 0.077 0.000 1.401 324 I HN 0.484 nan 8.210 nan 0.000 0.485 325 I N 5.869 126.464 120.570 0.042 0.000 2.382 325 I HA 0.486 4.658 4.170 0.002 0.000 0.286 325 I C 0.306 176.440 176.117 0.027 0.000 1.002 325 I CA -0.241 61.078 61.300 0.030 0.000 1.135 325 I CB 1.727 39.741 38.000 0.023 0.000 1.288 325 I HN 0.621 nan 8.210 nan 0.000 0.448 326 A N 7.587 130.422 122.820 0.024 0.000 2.267 326 A HA 0.851 5.172 4.320 0.002 0.000 0.315 326 A C -2.520 175.073 177.584 0.014 0.000 1.297 326 A CA -1.422 50.627 52.037 0.020 0.000 0.865 326 A CB -0.041 18.974 19.000 0.024 0.000 1.165 326 A HN 0.446 nan 8.150 nan 0.000 0.513 327 P HA 0.209 nan 4.420 nan 0.000 0.272 327 P C -1.731 175.575 177.300 0.009 0.000 1.223 327 P CA -1.133 61.974 63.100 0.012 0.000 0.784 327 P CB 0.586 32.296 31.700 0.016 0.000 0.923 328 P HA -0.156 nan 4.420 nan 0.000 0.220 328 P C 0.612 177.918 177.300 0.010 0.000 1.148 328 P CA 1.453 64.560 63.100 0.012 0.000 0.803 328 P CB 0.237 31.948 31.700 0.018 0.000 0.782 329 E N 0.557 120.772 120.200 0.024 0.000 2.208 329 E HA -0.132 4.220 4.350 0.002 0.000 0.193 329 E C 2.060 178.651 176.600 -0.015 0.000 0.988 329 E CA 0.491 56.914 56.400 0.039 0.000 0.828 329 E CB -0.921 28.835 29.700 0.092 0.000 0.763 329 E HN 0.363 nan 8.360 nan 0.000 0.478 330 R N 1.980 122.467 120.500 -0.021 0.000 2.293 330 R HA -0.345 3.996 4.340 0.002 0.000 0.270 330 R C 1.564 177.811 176.300 -0.089 0.000 1.192 330 R CA 2.118 58.197 56.100 -0.035 0.000 1.017 330 R CB -1.101 29.180 30.300 -0.033 0.000 0.887 330 R HN 0.322 nan 8.270 nan 0.000 0.480 331 K N -1.059 119.212 120.400 -0.216 0.000 2.515 331 K HA -0.086 4.236 4.320 0.002 0.000 0.196 331 K C 0.283 176.622 176.600 -0.436 0.000 1.038 331 K CA 1.143 57.217 56.287 -0.354 0.000 0.967 331 K CB 0.084 32.279 32.500 -0.509 0.000 0.780 331 K HN 0.299 nan 8.250 nan 0.000 0.483 332 Y N 0.032 120.363 120.300 0.050 0.000 2.563 332 Y HA 0.304 4.855 4.550 0.002 0.000 0.250 332 Y C 1.550 177.550 175.900 0.168 0.000 1.126 332 Y CA -1.047 57.115 58.100 0.103 0.000 1.231 332 Y CB 0.670 39.188 38.460 0.097 0.000 1.288 332 Y HN 0.004 nan 8.280 nan 0.000 0.537 333 S N -0.048 115.780 115.700 0.213 0.000 2.402 333 S HA -0.169 4.302 4.470 0.002 0.000 0.233 333 S C 2.158 176.859 174.600 0.168 0.000 1.030 333 S CA 1.659 59.963 58.200 0.174 0.000 1.003 333 S CB -0.419 62.839 63.200 0.096 0.000 0.813 333 S HN 0.269 nan 8.310 nan 0.000 0.477 334 V N -0.346 119.669 119.914 0.168 0.000 2.392 334 V HA -0.199 3.922 4.120 0.002 0.000 0.249 334 V C 1.795 177.993 176.094 0.173 0.000 1.059 334 V CA 1.743 64.130 62.300 0.144 0.000 1.051 334 V CB -0.652 31.252 31.823 0.135 0.000 0.658 334 V HN 0.699 nan 8.190 nan 0.000 0.455 335 W N 0.295 121.647 121.300 0.086 0.000 2.481 335 W HA 0.040 4.701 4.660 0.003 0.000 0.293 335 W C 2.176 178.728 176.519 0.055 0.000 1.201 335 W CA 0.988 58.369 57.345 0.060 0.000 1.328 335 W CB -0.047 29.445 29.460 0.053 0.000 1.112 335 W HN 0.150 nan 8.180 nan 0.000 0.546 336 I N 0.565 121.288 120.570 0.255 0.000 2.315 336 I HA -0.175 3.997 4.170 0.002 0.000 0.248 336 I C 2.563 178.664 176.117 -0.028 0.000 1.117 336 I CA 1.477 62.848 61.300 0.119 0.000 1.404 336 I CB -1.199 36.943 38.000 0.237 0.000 1.071 336 I HN 0.159 nan 8.210 nan 0.000 0.419 337 G N 0.574 109.394 108.800 0.032 0.000 2.432 337 G HA2 -0.149 3.812 3.960 0.002 0.000 0.219 337 G HA3 -0.149 3.812 3.960 0.002 0.000 0.219 337 G C 1.670 176.511 174.900 -0.098 0.000 1.135 337 G CA 0.824 45.973 45.100 0.082 0.000 0.767 337 G HN 0.494 nan 8.290 nan 0.000 0.550 338 G N 0.343 108.999 108.800 -0.240 0.000 2.404 338 G HA2 -0.138 3.823 3.960 0.002 0.000 0.214 338 G HA3 -0.138 3.823 3.960 0.002 0.000 0.214 338 G C 2.027 176.645 174.900 -0.470 0.000 1.189 338 G CA 1.421 46.305 45.100 -0.359 0.000 0.789 338 G HN 0.441 nan 8.290 nan 0.000 0.533 339 S N 0.390 115.712 115.700 -0.630 0.000 2.368 339 S HA -0.154 4.318 4.470 0.002 0.000 0.226 339 S C 2.408 176.825 174.600 -0.306 0.000 1.044 339 S CA 1.608 59.457 58.200 -0.586 0.000 1.062 339 S CB -0.341 62.289 63.200 -0.951 0.000 0.931 339 S HN 0.337 nan 8.310 nan 0.000 0.440 340 I N 0.688 121.130 120.570 -0.213 0.000 2.439 340 I HA -0.084 4.087 4.170 0.002 0.000 0.251 340 I C 2.277 178.313 176.117 -0.135 0.000 1.139 340 I CA 0.583 61.836 61.300 -0.079 0.000 1.438 340 I CB -0.281 37.740 38.000 0.035 0.000 1.085 340 I HN 0.318 nan 8.210 nan 0.000 0.427 341 L N 1.235 122.250 121.223 -0.347 0.000 2.093 341 L HA -0.081 4.261 4.340 0.002 0.000 0.208 341 L C 2.558 178.747 176.870 -1.135 0.000 1.085 341 L CA 1.942 56.290 54.840 -0.821 0.000 0.755 341 L CB -0.690 40.651 42.059 -1.196 0.000 0.904 341 L HN 0.164 nan 8.230 nan 0.000 0.435 342 A N -0.873 121.447 122.820 -0.834 0.000 1.902 342 A HA -0.189 4.133 4.320 0.002 0.000 0.217 342 A C 2.303 179.931 177.584 0.073 0.000 1.181 342 A CA 1.850 53.634 52.037 -0.423 0.000 0.623 342 A CB -1.043 17.948 19.000 -0.013 0.000 0.818 342 A HN 0.621 nan 8.150 nan 0.000 0.443 343 S N -0.745 114.940 115.700 -0.025 0.000 2.607 343 S HA 0.209 4.680 4.470 0.002 0.000 0.224 343 S C 0.615 175.248 174.600 0.054 0.000 0.969 343 S CA -0.269 57.965 58.200 0.055 0.000 0.927 343 S CB -0.399 62.816 63.200 0.025 0.000 0.772 343 S HN 0.279 nan 8.310 nan 0.000 0.533 344 L N 2.806 124.030 121.223 0.001 0.000 2.456 344 L HA 0.204 4.545 4.340 0.002 0.000 0.272 344 L C 1.084 178.031 176.870 0.129 0.000 1.189 344 L CA 0.439 55.308 54.840 0.048 0.000 0.846 344 L CB 0.542 42.601 42.059 -0.001 0.000 1.111 344 L HN 0.277 nan 8.230 nan 0.000 0.475 345 S N 1.107 116.866 115.700 0.097 0.000 2.474 345 S HA -0.101 4.371 4.470 0.002 0.000 0.235 345 S C 1.360 176.021 174.600 0.102 0.000 0.997 345 S CA 1.219 59.475 58.200 0.093 0.000 0.949 345 S CB -0.209 63.029 63.200 0.063 0.000 0.766 345 S HN 0.873 nan 8.310 nan 0.000 0.517 346 T N -2.111 112.512 114.554 0.116 0.000 3.105 346 T HA 0.287 4.638 4.350 0.002 0.000 0.253 346 T C 0.802 175.583 174.700 0.136 0.000 1.047 346 T CA -0.338 61.825 62.100 0.104 0.000 0.944 346 T CB -0.354 68.564 68.868 0.084 0.000 1.016 346 T HN 0.277 nan 8.240 nan 0.000 0.544 347 F N 1.454 121.395 119.950 -0.016 0.000 2.749 347 F HA 0.369 4.897 4.527 0.002 0.000 0.300 347 F C 2.231 178.029 175.800 -0.003 0.000 1.103 347 F CA -0.375 57.570 58.000 -0.093 0.000 1.342 347 F CB 0.192 39.087 39.000 -0.175 0.000 1.098 347 F HN 0.105 nan 8.300 nan 0.000 0.586 348 Q N 0.740 120.626 119.800 0.142 0.000 2.224 348 Q HA -0.167 4.175 4.340 0.002 0.000 0.203 348 Q C 1.401 177.436 176.000 0.058 0.000 0.970 348 Q CA 1.385 57.322 55.803 0.224 0.000 0.865 348 Q CB -0.156 28.680 28.738 0.163 0.000 0.922 348 Q HN 0.541 nan 8.270 nan 0.000 0.445 349 Q N -0.895 118.877 119.800 -0.046 0.000 2.444 349 Q HA -0.016 4.325 4.340 0.002 0.000 0.206 349 Q C 0.780 176.675 176.000 -0.175 0.000 0.948 349 Q CA 0.377 56.136 55.803 -0.073 0.000 0.946 349 Q CB -0.003 28.712 28.738 -0.038 0.000 1.027 349 Q HN 0.334 nan 8.270 nan 0.000 0.513 350 M N -1.472 117.869 119.600 -0.430 0.000 2.337 350 M HA 0.214 4.695 4.480 0.002 0.000 0.256 350 M C -0.517 175.411 176.300 -0.619 0.000 1.075 350 M CA -0.040 54.916 55.300 -0.572 0.000 1.024 350 M CB 0.280 32.338 32.600 -0.903 0.000 1.429 350 M HN 0.091 nan 8.290 nan 0.000 0.497 351 W N 2.554 123.560 121.300 -0.491 0.000 2.771 351 W HA 0.101 4.762 4.660 0.002 0.000 0.407 351 W C -0.241 176.254 176.519 -0.039 0.000 1.221 351 W CA -0.438 56.772 57.345 -0.224 0.000 1.539 351 W CB -0.236 29.136 29.460 -0.146 0.000 1.647 351 W HN -0.042 nan 8.180 nan 0.000 0.469 352 I N 4.255 124.970 120.570 0.240 0.000 2.471 352 I HA -0.042 4.129 4.170 0.002 0.000 0.294 352 I C 1.351 177.707 176.117 0.398 0.000 1.123 352 I CA 0.176 61.632 61.300 0.260 0.000 1.336 352 I CB -1.258 36.883 38.000 0.235 0.000 1.430 352 I HN 0.284 nan 8.210 nan 0.000 0.533 353 T N 3.637 118.359 114.554 0.279 0.000 2.770 353 T HA 0.224 4.576 4.350 0.002 0.000 0.281 353 T C 1.346 176.085 174.700 0.064 0.000 0.981 353 T CA -0.559 61.701 62.100 0.266 0.000 0.955 353 T CB 1.099 70.053 68.868 0.143 0.000 1.060 353 T HN 0.547 nan 8.240 nan 0.000 0.531 354 K N -0.045 120.326 120.400 -0.048 0.000 2.152 354 K HA -0.141 4.180 4.320 0.002 0.000 0.206 354 K C 2.200 178.713 176.600 -0.144 0.000 1.048 354 K CA 1.259 57.352 56.287 -0.322 0.000 0.933 354 K CB -0.642 31.768 32.500 -0.150 0.000 0.721 354 K HN 0.497 nan 8.250 nan 0.000 0.447 355 Q N 1.318 121.086 119.800 -0.054 0.000 1.993 355 Q HA -0.193 4.148 4.340 0.002 0.000 0.202 355 Q C 1.799 177.767 176.000 -0.054 0.000 0.984 355 Q CA 2.155 57.933 55.803 -0.042 0.000 0.837 355 Q CB -0.184 28.545 28.738 -0.015 0.000 0.902 355 Q HN 0.534 nan 8.270 nan 0.000 0.423 356 E N -0.371 119.812 120.200 -0.028 0.000 2.070 356 E HA -0.212 4.140 4.350 0.002 0.000 0.197 356 E C 1.773 178.335 176.600 -0.063 0.000 1.004 356 E CA 1.565 57.950 56.400 -0.024 0.000 0.805 356 E CB -0.644 29.072 29.700 0.026 0.000 0.744 356 E HN 0.413 nan 8.360 nan 0.000 0.451 357 Y N 1.752 121.926 120.300 -0.211 0.000 2.165 357 Y HA -0.245 4.306 4.550 0.002 0.000 0.286 357 Y C 1.519 177.285 175.900 -0.223 0.000 1.155 357 Y CA 1.899 59.827 58.100 -0.287 0.000 1.164 357 Y CB -0.061 37.964 38.460 -0.725 0.000 0.978 357 Y HN 0.002 nan 8.280 nan 0.000 0.513 358 D N -0.275 119.934 120.400 -0.317 0.000 2.123 358 D HA -0.118 4.523 4.640 0.002 0.000 0.200 358 D C 1.974 178.119 176.300 -0.259 0.000 0.976 358 D CA 1.482 55.298 54.000 -0.307 0.000 0.831 358 D CB -0.212 40.504 40.800 -0.141 0.000 0.974 358 D HN 0.550 nan 8.370 nan 0.000 0.469 359 E N 0.875 120.964 120.200 -0.184 0.000 2.028 359 E HA -0.053 4.298 4.350 0.002 0.000 0.191 359 E C 2.051 178.559 176.600 -0.152 0.000 0.988 359 E CA 1.048 57.367 56.400 -0.136 0.000 0.799 359 E CB -0.025 29.620 29.700 -0.092 0.000 0.755 359 E HN 0.153 nan 8.360 nan 0.000 0.447 360 A N 0.811 123.532 122.820 -0.164 0.000 2.067 360 A HA 0.247 4.568 4.320 0.002 0.000 0.217 360 A C 1.250 178.709 177.584 -0.208 0.000 1.156 360 A CA 1.025 52.974 52.037 -0.147 0.000 0.683 360 A CB -0.585 18.357 19.000 -0.097 0.000 0.808 360 A HN 0.342 nan 8.150 nan 0.000 0.455 361 G N -1.547 107.022 108.800 -0.386 0.000 2.782 361 G HA2 -0.157 3.804 3.960 0.002 0.000 0.228 361 G HA3 -0.157 3.804 3.960 0.002 0.000 0.228 361 G C -1.308 173.355 174.900 -0.395 0.000 1.372 361 G CA -0.263 44.536 45.100 -0.502 0.000 0.862 361 G HN 0.086 nan 8.290 nan 0.000 0.547 362 P HA -0.088 nan 4.420 nan 0.000 0.218 362 P C 1.832 179.189 177.300 0.095 0.000 1.150 362 P CA 2.123 65.308 63.100 0.140 0.000 0.841 362 P CB -0.070 31.699 31.700 0.114 0.000 0.784 363 S N -1.406 114.300 115.700 0.011 0.000 2.660 363 S HA -0.045 4.426 4.470 0.002 0.000 0.228 363 S C 1.556 176.167 174.600 0.018 0.000 0.966 363 S CA 0.114 58.322 58.200 0.013 0.000 0.940 363 S CB -0.906 62.288 63.200 -0.011 0.000 0.773 363 S HN 0.100 nan 8.310 nan 0.000 0.535 364 I N 0.832 121.423 120.570 0.034 0.000 2.761 364 I HA 0.089 4.261 4.170 0.002 0.000 0.261 364 I C 0.996 177.155 176.117 0.071 0.000 1.198 364 I CA 0.472 61.800 61.300 0.047 0.000 1.482 364 I CB 0.012 38.044 38.000 0.054 0.000 1.100 364 I HN 0.147 nan 8.210 nan 0.000 0.445 365 V N 0.000 119.970 119.914 0.094 0.000 2.409 365 V HA 0.000 4.121 4.120 0.002 0.000 0.244 365 V CA 0.000 62.338 62.300 0.063 0.000 1.235 365 V CB 0.000 31.883 31.823 0.100 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556