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 1jxn_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDDLSFKFKN FSQNGKDLSF QGNASVIETG VLQLNKVGNN LPDETGGIAR DATA SEQUENCE YIAPIHIWNC NTGELASFIT SFSFFMETSA NPKAATDGLT FFLAPPDSPL DATA SEQUENCE RRAGGYFGLF NDTKcDSSYQ TVAVEFDTIG SPVNFWDPGF PHIGIDVNcV DATA SEQUENCE KSINAERWNK RYGLNNVANV EIIYEASSKT LTASLTYPSD QTSISVTSIV DATA SEQUENCE DLKEILPEWV SVGFSGSTYI GRQATHEVLN WYFTSTFIN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.738 174.600 0.231 0.000 1.055 1 S CA 0.000 58.340 58.200 0.233 0.000 1.107 1 S CB 0.000 63.322 63.200 0.204 0.000 0.593 2 D N 0.527 121.047 120.400 0.200 0.000 2.338 2 D HA 0.304 4.944 4.640 -0.001 0.000 0.208 2 D C -0.593 175.899 176.300 0.321 0.000 0.997 2 D CA 0.731 54.893 54.000 0.270 0.000 0.880 2 D CB 0.167 41.031 40.800 0.106 0.000 0.980 2 D HN 0.435 nan 8.370 nan 0.000 0.509 3 D N -0.054 120.460 120.400 0.190 0.000 2.575 3 D HA 0.490 5.130 4.640 -0.001 0.000 0.236 3 D C -0.959 175.409 176.300 0.113 0.000 1.075 3 D CA -0.497 53.580 54.000 0.128 0.000 0.860 3 D CB 2.448 43.302 40.800 0.089 0.000 1.475 3 D HN -0.192 nan 8.370 nan 0.000 0.474 4 L N 1.048 122.313 121.223 0.069 0.000 2.672 4 L HA 0.570 4.909 4.340 -0.001 0.000 0.256 4 L C -1.907 174.944 176.870 -0.030 0.000 0.946 4 L CA -0.153 54.733 54.840 0.077 0.000 0.889 4 L CB 1.541 43.696 42.059 0.160 0.000 1.441 4 L HN 0.508 nan 8.230 nan 0.000 0.418 5 S N 3.772 119.437 115.700 -0.058 0.000 2.583 5 S HA 0.768 5.238 4.470 -0.001 0.000 0.294 5 S C -1.498 172.997 174.600 -0.175 0.000 1.121 5 S CA -0.456 57.589 58.200 -0.258 0.000 0.910 5 S CB 0.926 64.010 63.200 -0.195 0.000 1.102 5 S HN 0.763 nan 8.310 nan 0.000 0.451 6 F N 1.464 121.200 119.950 -0.356 0.000 2.692 6 F HA 0.898 5.425 4.527 -0.001 0.000 0.320 6 F C -0.886 174.728 175.800 -0.309 0.000 1.123 6 F CA -1.008 56.771 58.000 -0.367 0.000 0.961 6 F CB 1.333 39.997 39.000 -0.561 0.000 1.383 6 F HN 0.678 nan 8.300 nan 0.000 0.483 7 K N 0.941 121.380 120.400 0.065 0.000 2.565 7 K HA 0.529 4.849 4.320 -0.001 0.000 0.251 7 K C -2.552 174.028 176.600 -0.033 0.000 0.956 7 K CA -0.473 55.890 56.287 0.126 0.000 0.809 7 K CB 1.590 34.207 32.500 0.195 0.000 1.267 7 K HN 0.667 nan 8.250 nan 0.000 0.438 8 F N 4.370 124.393 119.950 0.122 0.000 2.325 8 F HA 0.366 4.893 4.527 -0.001 0.000 0.369 8 F C 1.037 176.758 175.800 -0.131 0.000 1.095 8 F CA -0.553 57.394 58.000 -0.088 0.000 1.082 8 F CB 1.607 40.467 39.000 -0.233 0.000 1.289 8 F HN 0.495 nan 8.300 nan 0.000 0.462 9 K N 1.396 121.818 120.400 0.036 0.000 2.155 9 K HA 0.007 4.326 4.320 -0.001 0.000 0.203 9 K C 0.222 176.816 176.600 -0.009 0.000 1.052 9 K CA 0.941 57.254 56.287 0.043 0.000 0.948 9 K CB 0.089 32.610 32.500 0.035 0.000 0.728 9 K HN 0.535 nan 8.250 nan 0.000 0.448 10 N N -1.605 117.029 118.700 -0.110 0.000 3.343 10 N HA 0.458 5.198 4.740 -0.001 0.000 0.330 10 N C -1.568 173.698 175.510 -0.408 0.000 1.560 10 N CA -0.652 52.339 53.050 -0.098 0.000 0.752 10 N CB 1.347 39.868 38.487 0.056 0.000 1.863 10 N HN -0.199 nan 8.380 nan 0.000 0.636 11 F N 0.096 120.207 119.950 0.268 0.000 2.605 11 F HA 0.411 4.938 4.527 -0.001 0.000 0.320 11 F C -0.559 175.362 175.800 0.201 0.000 1.159 11 F CA -0.846 57.313 58.000 0.264 0.000 0.999 11 F CB 1.870 40.981 39.000 0.185 0.000 1.258 11 F HN 0.310 nan 8.300 nan 0.000 0.464 12 S N 1.456 117.365 115.700 0.348 0.000 2.549 12 S HA 0.354 4.823 4.470 -0.001 0.000 0.297 12 S C 0.323 175.042 174.600 0.199 0.000 1.115 12 S CA -0.896 57.441 58.200 0.227 0.000 1.059 12 S CB 2.047 65.351 63.200 0.173 0.000 1.046 12 S HN 0.769 nan 8.310 nan 0.000 0.506 13 Q N 1.143 121.021 119.800 0.131 0.000 2.369 13 Q HA -0.100 4.240 4.340 -0.001 0.000 0.206 13 Q C 1.513 177.555 176.000 0.069 0.000 0.963 13 Q CA 0.964 56.814 55.803 0.078 0.000 0.894 13 Q CB -0.207 28.558 28.738 0.044 0.000 0.965 13 Q HN 0.845 nan 8.270 nan 0.000 0.475 14 N N 0.411 119.164 118.700 0.089 0.000 2.422 14 N HA -0.046 4.694 4.740 -0.001 0.000 0.181 14 N C 0.574 176.146 175.510 0.103 0.000 1.080 14 N CA 0.597 53.692 53.050 0.076 0.000 0.893 14 N CB -0.332 38.194 38.487 0.066 0.000 0.973 14 N HN 0.012 nan 8.380 nan 0.000 0.456 15 G N 0.952 109.846 108.800 0.156 0.000 2.163 15 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.239 15 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.239 15 G C 0.295 175.304 174.900 0.181 0.000 1.148 15 G CA -0.169 45.057 45.100 0.210 0.000 0.880 15 G HN 0.398 nan 8.290 nan 0.000 0.466 16 K N 0.861 121.349 120.400 0.147 0.000 2.483 16 K HA 0.061 4.380 4.320 -0.001 0.000 0.206 16 K C 0.309 176.934 176.600 0.041 0.000 1.086 16 K CA 0.152 56.494 56.287 0.092 0.000 1.052 16 K CB 0.971 33.501 32.500 0.050 0.000 0.904 16 K HN 0.653 nan 8.250 nan 0.000 0.557 17 D N 0.361 120.800 120.400 0.066 0.000 2.402 17 D HA 0.085 4.724 4.640 -0.001 0.000 0.216 17 D C 0.166 176.381 176.300 -0.142 0.000 1.128 17 D CA -0.135 53.813 54.000 -0.086 0.000 0.833 17 D CB 0.167 40.924 40.800 -0.071 0.000 0.971 17 D HN 0.014 nan 8.370 nan 0.000 0.503 18 L N 0.227 121.426 121.223 -0.040 0.000 2.365 18 L HA 0.468 4.808 4.340 -0.001 0.000 0.273 18 L C -0.386 176.297 176.870 -0.310 0.000 1.000 18 L CA -0.790 53.912 54.840 -0.229 0.000 0.819 18 L CB 2.283 44.141 42.059 -0.334 0.000 1.284 18 L HN -0.195 nan 8.230 nan 0.000 0.418 19 S N 2.096 117.549 115.700 -0.412 0.000 2.437 19 S HA 0.675 5.145 4.470 -0.001 0.000 0.305 19 S C -0.770 173.582 174.600 -0.414 0.000 1.109 19 S CA -0.424 57.626 58.200 -0.251 0.000 1.099 19 S CB 0.639 63.742 63.200 -0.161 0.000 1.004 19 S HN 0.208 nan 8.310 nan 0.000 0.475 20 F N 1.686 121.621 119.950 -0.026 0.000 2.507 20 F HA 0.609 5.136 4.527 -0.001 0.000 0.327 20 F C 0.521 176.310 175.800 -0.017 0.000 1.068 20 F CA -0.773 57.214 58.000 -0.022 0.000 0.965 20 F CB 1.372 40.358 39.000 -0.024 0.000 1.192 20 F HN 0.361 nan 8.300 nan 0.000 0.476 21 Q N 0.352 120.252 119.800 0.167 0.000 2.345 21 Q HA 0.569 4.908 4.340 -0.001 0.000 0.275 21 Q C -0.027 176.023 176.000 0.083 0.000 1.063 21 Q CA -0.497 55.359 55.803 0.089 0.000 0.819 21 Q CB 2.684 31.447 28.738 0.042 0.000 1.356 21 Q HN 1.004 nan 8.270 nan 0.000 0.418 22 G N 1.843 110.675 108.800 0.054 0.000 2.645 22 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.246 22 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.246 22 G C -0.434 174.493 174.900 0.045 0.000 1.322 22 G CA -0.132 44.992 45.100 0.039 0.000 0.898 22 G HN 0.755 nan 8.290 nan 0.000 0.573 23 N N 1.569 120.289 118.700 0.033 0.000 2.878 23 N HA 0.501 5.240 4.740 -0.001 0.000 0.282 23 N C 0.363 175.892 175.510 0.032 0.000 1.284 23 N CA 0.756 53.818 53.050 0.021 0.000 1.053 23 N CB 0.483 38.978 38.487 0.013 0.000 1.382 23 N HN 0.948 nan 8.380 nan 0.000 0.529 24 A N 0.681 123.546 122.820 0.076 0.000 2.317 24 A HA 0.801 5.120 4.320 -0.001 0.000 0.327 24 A C 0.030 177.676 177.584 0.103 0.000 1.178 24 A CA -0.489 51.628 52.037 0.134 0.000 0.817 24 A CB 0.779 19.908 19.000 0.216 0.000 1.189 24 A HN 0.268 nan 8.150 nan 0.000 0.489 25 S N 0.242 115.941 115.700 -0.002 0.000 2.597 25 S HA 0.481 4.950 4.470 -0.001 0.000 0.274 25 S C -1.072 173.450 174.600 -0.131 0.000 1.132 25 S CA -0.716 57.289 58.200 -0.325 0.000 0.835 25 S CB 0.336 63.315 63.200 -0.369 0.000 1.092 25 S HN 1.062 nan 8.310 nan 0.000 0.457 26 V N 2.803 122.626 119.914 -0.152 0.000 2.530 26 V HA 0.433 4.553 4.120 -0.001 0.000 0.282 26 V C 0.641 176.728 176.094 -0.010 0.000 1.048 26 V CA -0.387 61.913 62.300 0.001 0.000 0.997 26 V CB 0.273 32.167 31.823 0.119 0.000 0.987 26 V HN 0.843 nan 8.190 nan 0.000 0.477 27 I N 0.652 121.243 120.570 0.034 0.000 3.076 27 I HA 0.601 4.770 4.170 -0.001 0.000 0.313 27 I C 1.221 177.381 176.117 0.070 0.000 1.053 27 I CA -0.763 60.558 61.300 0.036 0.000 1.048 27 I CB 1.237 39.258 38.000 0.035 0.000 1.264 27 I HN 0.401 nan 8.210 nan 0.000 0.498 28 E N 1.133 121.367 120.200 0.057 0.000 2.136 28 E HA -0.254 4.095 4.350 -0.001 0.000 0.208 28 E C 1.803 178.455 176.600 0.086 0.000 1.035 28 E CA 3.172 59.611 56.400 0.064 0.000 0.838 28 E CB -0.341 29.389 29.700 0.050 0.000 0.748 28 E HN 0.925 nan 8.360 nan 0.000 0.459 29 T N -3.210 111.405 114.554 0.101 0.000 3.155 29 T HA 0.078 4.428 4.350 -0.001 0.000 0.264 29 T C 1.387 176.179 174.700 0.153 0.000 1.160 29 T CA 0.590 62.761 62.100 0.119 0.000 1.075 29 T CB -0.213 68.735 68.868 0.133 0.000 0.921 29 T HN 0.355 nan 8.240 nan 0.000 0.533 30 G N 0.690 109.593 108.800 0.172 0.000 2.182 30 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.248 30 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.248 30 G C -0.033 175.080 174.900 0.354 0.000 1.042 30 G CA -0.024 45.218 45.100 0.236 0.000 0.775 30 G HN 1.523 nan 8.290 nan 0.000 0.501 31 V N -2.467 117.627 119.914 0.299 0.000 2.604 31 V HA 0.776 4.896 4.120 -0.001 0.000 0.305 31 V C 0.716 176.841 176.094 0.052 0.000 1.043 31 V CA -1.540 60.945 62.300 0.309 0.000 0.888 31 V CB 2.269 34.292 31.823 0.334 0.000 0.995 31 V HN 0.435 nan 8.190 nan 0.000 0.429 32 L N 3.673 124.714 121.223 -0.303 0.000 2.433 32 L HA 0.317 4.656 4.340 -0.001 0.000 0.284 32 L C 0.527 177.240 176.870 -0.263 0.000 1.120 32 L CA 0.135 54.677 54.840 -0.496 0.000 0.879 32 L CB 0.704 42.108 42.059 -1.092 0.000 1.232 32 L HN 1.005 nan 8.230 nan 0.000 0.454 33 Q N 4.348 124.071 119.800 -0.128 0.000 2.361 33 Q HA 0.159 4.499 4.340 -0.001 0.000 0.250 33 Q C 0.606 176.567 176.000 -0.065 0.000 1.023 33 Q CA -0.409 55.333 55.803 -0.102 0.000 0.915 33 Q CB 1.081 29.786 28.738 -0.054 0.000 1.238 33 Q HN 0.813 nan 8.270 nan 0.000 0.451 34 L N 2.956 124.130 121.223 -0.082 0.000 2.131 34 L HA -0.091 4.249 4.340 -0.001 0.000 0.210 34 L C 0.852 177.741 176.870 0.031 0.000 1.092 34 L CA 0.744 55.567 54.840 -0.029 0.000 0.759 34 L CB -0.468 41.554 42.059 -0.062 0.000 0.903 34 L HN 0.692 nan 8.230 nan 0.000 0.435 35 N N -1.094 117.635 118.700 0.049 0.000 2.331 35 N HA 0.254 4.994 4.740 -0.001 0.000 0.280 35 N C -1.352 174.189 175.510 0.051 0.000 1.155 35 N CA -0.743 52.348 53.050 0.069 0.000 0.822 35 N CB 2.047 40.606 38.487 0.121 0.000 1.619 35 N HN -0.096 nan 8.380 nan 0.000 0.476 36 K N 0.273 120.695 120.400 0.037 0.000 2.109 36 K HA 0.601 4.921 4.320 -0.001 0.000 0.243 36 K C 0.185 176.803 176.600 0.030 0.000 1.006 36 K CA -0.763 55.537 56.287 0.022 0.000 0.917 36 K CB 1.509 34.015 32.500 0.009 0.000 1.081 36 K HN 0.541 nan 8.250 nan 0.000 0.468 37 V N -3.224 116.701 119.914 0.019 0.000 3.119 37 V HA 0.930 5.050 4.120 -0.001 0.000 0.311 37 V C -0.021 176.077 176.094 0.007 0.000 1.259 37 V CA -0.266 62.045 62.300 0.018 0.000 1.067 37 V CB 1.048 32.883 31.823 0.020 0.000 1.123 37 V HN 0.994 nan 8.190 nan 0.000 0.463 38 G N -0.761 108.040 108.800 0.002 0.000 2.541 38 G HA2 0.251 4.211 3.960 -0.001 0.000 0.686 38 G HA3 0.251 4.211 3.960 -0.001 0.000 0.686 38 G C 0.148 175.041 174.900 -0.012 0.000 1.286 38 G CA 0.388 45.486 45.100 -0.004 0.000 0.894 38 G HN 1.911 nan 8.290 nan 0.000 0.575 39 N N -0.091 118.600 118.700 -0.014 0.000 2.188 39 N HA -0.102 4.638 4.740 -0.001 0.000 0.184 39 N C 1.509 177.005 175.510 -0.023 0.000 1.018 39 N CA 1.808 54.846 53.050 -0.021 0.000 0.858 39 N CB -0.438 38.038 38.487 -0.017 0.000 0.989 39 N HN 0.742 nan 8.380 nan 0.000 0.426 40 N N 0.708 119.398 118.700 -0.016 0.000 2.585 40 N HA 0.122 4.862 4.740 -0.001 0.000 0.213 40 N C -0.747 174.754 175.510 -0.015 0.000 1.385 40 N CA 0.346 53.387 53.050 -0.015 0.000 0.871 40 N CB -0.325 38.156 38.487 -0.011 0.000 1.154 40 N HN 0.529 nan 8.380 nan 0.000 0.474 41 L N 0.149 121.360 121.223 -0.021 0.000 2.327 41 L HA 0.555 4.895 4.340 -0.001 0.000 0.258 41 L C -1.972 174.879 176.870 -0.032 0.000 1.024 41 L CA -1.771 53.057 54.840 -0.020 0.000 0.825 41 L CB 2.007 44.057 42.059 -0.015 0.000 1.386 41 L HN -0.063 nan 8.230 nan 0.000 0.417 42 P HA 0.173 nan 4.420 nan 0.000 0.277 42 P C -0.573 176.681 177.300 -0.076 0.000 1.271 42 P CA -0.372 62.706 63.100 -0.036 0.000 0.795 42 P CB 0.930 32.624 31.700 -0.011 0.000 1.101 43 D N -0.552 119.785 120.400 -0.105 0.000 2.104 43 D HA -0.126 4.514 4.640 -0.001 0.000 0.194 43 D C 0.242 176.393 176.300 -0.249 0.000 0.994 43 D CA 1.613 55.449 54.000 -0.273 0.000 0.830 43 D CB -0.033 40.637 40.800 -0.217 0.000 0.959 43 D HN 0.524 nan 8.370 nan 0.000 0.452 44 E N -0.310 119.913 120.200 0.040 0.000 2.113 44 E HA 0.401 4.750 4.350 -0.001 0.000 0.273 44 E C -0.645 176.005 176.600 0.083 0.000 0.924 44 E CA -0.214 56.296 56.400 0.183 0.000 0.764 44 E CB 1.905 31.752 29.700 0.244 0.000 1.104 44 E HN -0.168 nan 8.360 nan 0.000 0.406 45 T N 1.705 116.304 114.554 0.076 0.000 2.893 45 T HA 0.760 5.110 4.350 -0.001 0.000 0.293 45 T C -0.479 174.260 174.700 0.065 0.000 1.027 45 T CA -0.372 61.759 62.100 0.051 0.000 0.988 45 T CB 1.433 70.317 68.868 0.027 0.000 1.043 45 T HN 0.635 nan 8.240 nan 0.000 0.461 46 G N 1.043 109.873 108.800 0.051 0.000 2.554 46 G HA2 0.732 4.691 3.960 -0.001 0.000 0.306 46 G HA3 0.732 4.691 3.960 -0.001 0.000 0.306 46 G C -0.708 174.218 174.900 0.043 0.000 1.320 46 G CA -0.123 45.010 45.100 0.054 0.000 0.800 46 G HN 1.062 nan 8.290 nan 0.000 0.481 47 G N -1.341 107.486 108.800 0.044 0.000 2.646 47 G HA2 0.637 4.596 3.960 -0.001 0.000 0.291 47 G HA3 0.637 4.596 3.960 -0.001 0.000 0.291 47 G C -1.754 173.176 174.900 0.049 0.000 1.445 47 G CA -0.615 44.516 45.100 0.052 0.000 0.814 47 G HN 0.766 nan 8.290 nan 0.000 0.495 48 I N 0.123 120.730 120.570 0.061 0.000 2.619 48 I HA 0.651 4.821 4.170 -0.001 0.000 0.292 48 I C -0.177 175.938 176.117 -0.003 0.000 1.100 48 I CA -1.100 60.235 61.300 0.057 0.000 1.043 48 I CB 2.503 40.550 38.000 0.078 0.000 1.239 48 I HN 0.707 nan 8.210 nan 0.000 0.420 49 A N 6.490 129.256 122.820 -0.091 0.000 2.466 49 A HA 0.747 5.067 4.320 -0.001 0.000 0.291 49 A C -0.545 176.850 177.584 -0.315 0.000 1.234 49 A CA -0.670 51.155 52.037 -0.353 0.000 0.752 49 A CB 0.671 19.456 19.000 -0.359 0.000 1.153 49 A HN 0.807 nan 8.150 nan 0.000 0.458 50 R N 1.078 121.386 120.500 -0.321 0.000 2.828 50 R HA 0.520 4.860 4.340 -0.001 0.000 0.264 50 R C -0.894 175.356 176.300 -0.083 0.000 1.022 50 R CA -0.808 55.165 56.100 -0.212 0.000 1.021 50 R CB 1.179 31.317 30.300 -0.270 0.000 1.163 50 R HN 0.607 nan 8.270 nan 0.000 0.494 51 Y N 1.367 121.633 120.300 -0.057 0.000 2.465 51 Y HA 0.021 4.570 4.550 -0.001 0.000 0.331 51 Y C 1.498 177.310 175.900 -0.148 0.000 1.102 51 Y CA 0.118 58.134 58.100 -0.140 0.000 1.358 51 Y CB 0.647 38.949 38.460 -0.263 0.000 1.213 51 Y HN 0.689 nan 8.280 nan 0.000 0.525 52 I N 4.551 124.744 120.570 -0.629 0.000 2.315 52 I HA -0.218 3.952 4.170 -0.001 0.000 0.251 52 I C 0.885 176.781 176.117 -0.369 0.000 1.125 52 I CA 1.184 62.208 61.300 -0.461 0.000 1.392 52 I CB -0.207 37.537 38.000 -0.427 0.000 1.065 52 I HN 0.753 nan 8.210 nan 0.000 0.424 53 A N 1.293 123.821 122.820 -0.488 0.000 2.328 53 A HA 0.510 4.829 4.320 -0.001 0.000 0.284 53 A C -2.405 175.267 177.584 0.147 0.000 1.160 53 A CA -1.277 50.716 52.037 -0.074 0.000 0.818 53 A CB -0.060 19.002 19.000 0.103 0.000 1.087 53 A HN 0.060 nan 8.150 nan 0.000 0.504 54 P HA 0.358 nan 4.420 nan 0.000 0.275 54 P C -0.815 176.752 177.300 0.446 0.000 1.228 54 P CA -0.108 63.132 63.100 0.234 0.000 0.786 54 P CB 0.594 32.401 31.700 0.180 0.000 0.927 55 I N 2.358 123.130 120.570 0.336 0.000 2.353 55 I HA 0.161 4.330 4.170 -0.001 0.000 0.293 55 I C 0.597 176.756 176.117 0.070 0.000 0.992 55 I CA -0.406 61.037 61.300 0.238 0.000 1.268 55 I CB 0.408 38.465 38.000 0.096 0.000 1.387 55 I HN 0.341 nan 8.210 nan 0.000 0.478 56 H N 6.011 124.830 119.070 -0.419 0.000 3.008 56 H HA 0.242 4.798 4.556 -0.001 0.000 0.268 56 H C 0.741 175.883 175.328 -0.310 0.000 1.323 56 H CA -0.047 55.393 56.048 -1.013 0.000 1.401 56 H CB 0.437 29.444 29.762 -1.258 0.000 1.556 56 H HN 0.582 nan 8.280 nan 0.000 0.502 57 I N 4.614 125.002 120.570 -0.304 0.000 2.500 57 I HA 0.016 4.185 4.170 -0.001 0.000 0.252 57 I C -0.029 176.058 176.117 -0.050 0.000 1.142 57 I CA 0.558 61.772 61.300 -0.143 0.000 1.451 57 I CB 0.061 38.081 38.000 0.032 0.000 1.093 57 I HN 0.560 nan 8.210 nan 0.000 0.430 58 W N 0.123 121.251 121.300 -0.288 0.000 3.439 58 W HA 0.397 5.056 4.660 -0.001 0.000 0.323 58 W C -1.327 175.040 176.519 -0.252 0.000 1.174 58 W CA -1.278 56.009 57.345 -0.096 0.000 1.224 58 W CB -0.170 29.278 29.460 -0.020 0.000 1.348 58 W HN -0.225 nan 8.180 nan 0.000 0.498 59 N N 2.959 121.713 118.700 0.089 0.000 2.500 59 N HA 0.144 4.883 4.740 -0.001 0.000 0.236 59 N C 1.077 176.719 175.510 0.219 0.000 1.022 59 N CA -0.157 52.876 53.050 -0.029 0.000 0.935 59 N CB 1.063 39.463 38.487 -0.146 0.000 1.147 59 N HN 0.655 nan 8.380 nan 0.000 0.512 60 C N 4.631 124.053 119.300 0.203 0.000 2.388 60 C HA -0.137 4.322 4.460 -0.001 0.000 0.277 60 C C 1.891 177.015 174.990 0.224 0.000 1.210 60 C CA 1.168 60.406 59.018 0.368 0.000 1.743 60 C CB -0.964 26.909 27.740 0.223 0.000 2.047 60 C HN 0.786 nan 8.230 nan 0.000 0.458 61 N N 0.432 119.211 118.700 0.132 0.000 2.430 61 N HA -0.073 4.667 4.740 -0.001 0.000 0.186 61 N C 1.424 176.980 175.510 0.076 0.000 1.032 61 N CA 1.999 55.103 53.050 0.091 0.000 0.893 61 N CB -0.420 38.104 38.487 0.061 0.000 0.957 61 N HN 0.737 nan 8.380 nan 0.000 0.442 62 T N -2.405 112.200 114.554 0.085 0.000 2.975 62 T HA 0.287 4.636 4.350 -0.001 0.000 0.257 62 T C 1.197 175.954 174.700 0.095 0.000 1.003 62 T CA 0.242 62.378 62.100 0.061 0.000 0.932 62 T CB 0.660 69.533 68.868 0.008 0.000 1.087 62 T HN 0.255 nan 8.240 nan 0.000 0.512 63 G N 2.375 111.268 108.800 0.155 0.000 2.203 63 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.263 63 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.263 63 G C -0.187 174.809 174.900 0.161 0.000 1.012 63 G CA 0.155 45.348 45.100 0.155 0.000 0.749 63 G HN 0.547 nan 8.290 nan 0.000 0.512 64 E N -1.050 119.280 120.200 0.217 0.000 2.277 64 E HA 0.655 5.005 4.350 -0.001 0.000 0.274 64 E C -0.295 176.577 176.600 0.454 0.000 1.022 64 E CA -0.831 55.747 56.400 0.296 0.000 0.853 64 E CB 1.378 31.247 29.700 0.280 0.000 1.086 64 E HN 0.206 nan 8.360 nan 0.000 0.397 65 L N 2.018 123.426 121.223 0.308 0.000 2.386 65 L HA 0.588 4.928 4.340 -0.001 0.000 0.271 65 L C -1.195 175.575 176.870 -0.167 0.000 0.993 65 L CA -0.454 54.470 54.840 0.141 0.000 0.819 65 L CB 1.667 43.785 42.059 0.099 0.000 1.294 65 L HN 0.570 nan 8.230 nan 0.000 0.414 66 A N 3.084 125.585 122.820 -0.533 0.000 2.331 66 A HA 0.722 5.042 4.320 -0.001 0.000 0.283 66 A C -0.162 177.352 177.584 -0.117 0.000 1.142 66 A CA -0.341 51.278 52.037 -0.698 0.000 0.812 66 A CB 0.219 18.562 19.000 -1.096 0.000 1.074 66 A HN 0.753 nan 8.150 nan 0.000 0.497 67 S N 1.011 116.642 115.700 -0.115 0.000 2.554 67 S HA 0.726 5.196 4.470 -0.001 0.000 0.278 67 S C -0.448 174.173 174.600 0.035 0.000 1.242 67 S CA -0.236 57.931 58.200 -0.054 0.000 1.051 67 S CB 0.421 63.538 63.200 -0.138 0.000 0.986 67 S HN 0.786 nan 8.310 nan 0.000 0.502 68 F N 0.440 120.361 119.950 -0.050 0.000 2.692 68 F HA 0.856 5.382 4.527 -0.001 0.000 0.320 68 F C -1.200 174.508 175.800 -0.154 0.000 1.123 68 F CA -1.377 56.510 58.000 -0.189 0.000 0.961 68 F CB 1.286 40.153 39.000 -0.223 0.000 1.383 68 F HN 0.520 nan 8.300 nan 0.000 0.483 69 I N 1.066 121.667 120.570 0.051 0.000 2.722 69 I HA 0.536 4.706 4.170 -0.001 0.000 0.292 69 I C -1.896 174.207 176.117 -0.023 0.000 1.267 69 I CA -0.074 61.259 61.300 0.056 0.000 1.036 69 I CB 2.356 40.370 38.000 0.024 0.000 1.281 69 I HN 0.993 nan 8.210 nan 0.000 0.423 70 T N 4.277 118.929 114.554 0.163 0.000 2.900 70 T HA 0.755 5.105 4.350 -0.001 0.000 0.295 70 T C -1.234 173.667 174.700 0.335 0.000 1.044 70 T CA -0.261 61.992 62.100 0.255 0.000 0.995 70 T CB 1.545 70.548 68.868 0.224 0.000 1.072 70 T HN 0.651 nan 8.240 nan 0.000 0.473 71 S N 2.336 118.368 115.700 0.553 0.000 2.569 71 S HA 0.952 5.422 4.470 -0.001 0.000 0.280 71 S C -1.440 173.588 174.600 0.712 0.000 1.111 71 S CA -0.761 57.707 58.200 0.448 0.000 0.887 71 S CB 1.302 64.710 63.200 0.346 0.000 1.095 71 S HN 0.836 nan 8.310 nan 0.000 0.476 72 F N -1.758 118.356 119.950 0.273 0.000 2.842 72 F HA 0.786 5.312 4.527 -0.000 0.000 0.319 72 F C -1.358 174.570 175.800 0.212 0.000 1.159 72 F CA -0.897 57.279 58.000 0.293 0.000 0.902 72 F CB 0.826 39.999 39.000 0.289 0.000 1.311 72 F HN 0.397 nan 8.300 nan 0.000 0.453 73 S N 1.299 117.258 115.700 0.433 0.000 2.594 73 S HA 0.798 5.268 4.470 -0.001 0.000 0.296 73 S C -1.228 173.639 174.600 0.445 0.000 1.124 73 S CA -0.697 57.668 58.200 0.276 0.000 1.011 73 S CB 1.367 64.674 63.200 0.179 0.000 1.016 73 S HN 0.817 nan 8.310 nan 0.000 0.485 74 F N 0.906 120.952 119.950 0.161 0.000 2.664 74 F HA 0.985 5.512 4.527 0.000 0.000 0.329 74 F C -1.157 174.840 175.800 0.330 0.000 1.090 74 F CA -1.527 56.592 58.000 0.199 0.000 0.978 74 F CB 1.014 40.023 39.000 0.015 0.000 1.378 74 F HN 0.523 nan 8.300 nan 0.000 0.495 75 F N -0.614 119.368 119.950 0.054 0.000 2.711 75 F HA 0.845 5.371 4.527 -0.000 0.000 0.313 75 F C -1.694 174.145 175.800 0.064 0.000 1.141 75 F CA -2.139 55.835 58.000 -0.043 0.000 0.941 75 F CB 1.700 40.692 39.000 -0.013 0.000 1.349 75 F HN 0.561 nan 8.300 nan 0.000 0.464 76 M N 0.909 120.543 119.600 0.056 0.000 2.572 76 M HA 0.557 5.037 4.480 -0.001 0.000 0.299 76 M C -1.560 174.824 176.300 0.140 0.000 1.205 76 M CA -0.481 54.762 55.300 -0.094 0.000 0.876 76 M CB 3.031 35.439 32.600 -0.321 0.000 1.728 76 M HN 0.765 nan 8.290 nan 0.000 0.458 77 E N 0.300 120.569 120.200 0.116 0.000 2.340 77 E HA 0.735 5.085 4.350 -0.001 0.000 0.273 77 E C -1.330 175.344 176.600 0.124 0.000 0.891 77 E CA -0.604 55.904 56.400 0.179 0.000 0.757 77 E CB 3.119 32.898 29.700 0.131 0.000 1.231 77 E HN 0.633 nan 8.360 nan 0.000 0.439 78 T N -0.583 114.015 114.554 0.072 0.000 2.775 78 T HA 0.228 4.578 4.350 -0.001 0.000 0.320 78 T C -0.677 173.997 174.700 -0.043 0.000 1.597 78 T CA -0.146 61.946 62.100 -0.013 0.000 1.022 78 T CB 1.094 69.908 68.868 -0.090 0.000 1.485 78 T HN 0.430 nan 8.240 nan 0.000 0.494 79 S N 0.479 116.153 115.700 -0.042 0.000 2.666 79 S HA 0.659 5.128 4.470 -0.001 0.000 0.239 79 S C 0.731 175.299 174.600 -0.053 0.000 1.031 79 S CA 0.235 58.411 58.200 -0.040 0.000 1.015 79 S CB 0.368 63.558 63.200 -0.018 0.000 0.981 79 S HN 0.993 nan 8.310 nan 0.000 0.547 80 A N 2.221 124.999 122.820 -0.069 0.000 2.239 80 A HA 0.670 4.989 4.320 -0.001 0.000 0.303 80 A C 0.135 177.654 177.584 -0.108 0.000 1.114 80 A CA -0.683 51.315 52.037 -0.066 0.000 0.871 80 A CB -0.055 18.918 19.000 -0.044 0.000 1.201 80 A HN 0.353 nan 8.150 nan 0.000 0.506 81 N N 0.045 118.692 118.700 -0.088 0.000 2.411 81 N HA 0.139 4.878 4.740 -0.001 0.000 0.261 81 N C -2.012 173.390 175.510 -0.180 0.000 1.248 81 N CA -1.118 51.869 53.050 -0.106 0.000 0.885 81 N CB 0.720 39.169 38.487 -0.063 0.000 1.062 81 N HN 0.127 nan 8.380 nan 0.000 0.471 82 P HA -0.088 nan 4.420 nan 0.000 0.216 82 P C 0.693 177.851 177.300 -0.237 0.000 1.153 82 P CA 2.060 64.883 63.100 -0.462 0.000 0.848 82 P CB 0.028 31.506 31.700 -0.371 0.000 0.787 83 K N -0.652 119.684 120.400 -0.106 0.000 2.589 83 K HA 0.337 4.656 4.320 -0.001 0.000 0.192 83 K C 1.601 178.194 176.600 -0.012 0.000 1.029 83 K CA 1.367 57.636 56.287 -0.030 0.000 1.031 83 K CB -1.256 31.232 32.500 -0.020 0.000 0.821 83 K HN 0.269 nan 8.250 nan 0.000 0.502 84 A N -1.071 121.729 122.820 -0.032 0.000 2.474 84 A HA 0.684 5.003 4.320 -0.001 0.000 0.221 84 A C 1.275 178.873 177.584 0.023 0.000 1.298 84 A CA 0.555 52.591 52.037 -0.002 0.000 1.008 84 A CB 0.197 19.191 19.000 -0.009 0.000 1.217 84 A HN 0.740 nan 8.150 nan 0.000 0.553 85 A N 0.927 123.745 122.820 -0.004 0.000 2.462 85 A HA 0.542 4.862 4.320 -0.001 0.000 0.243 85 A C 0.727 178.428 177.584 0.196 0.000 1.076 85 A CA 0.835 52.907 52.037 0.057 0.000 0.773 85 A CB -0.229 18.734 19.000 -0.062 0.000 1.010 85 A HN 0.923 nan 8.150 nan 0.000 0.493 86 T N -1.870 112.822 114.554 0.229 0.000 2.858 86 T HA 0.598 4.948 4.350 -0.001 0.000 0.285 86 T C -0.119 174.814 174.700 0.389 0.000 1.052 86 T CA -0.331 61.931 62.100 0.270 0.000 1.009 86 T CB 1.848 70.821 68.868 0.176 0.000 1.241 86 T HN 0.436 nan 8.240 nan 0.000 0.542 87 D N -0.889 119.718 120.400 0.346 0.000 2.489 87 D HA 0.374 5.014 4.640 -0.001 0.000 0.231 87 D C 1.009 177.482 176.300 0.289 0.000 1.114 87 D CA 0.996 55.110 54.000 0.190 0.000 0.842 87 D CB 1.189 41.983 40.800 -0.010 0.000 1.133 87 D HN 1.100 nan 8.370 nan 0.000 0.506 88 G N 1.002 109.849 108.800 0.078 0.000 2.362 88 G HA2 0.050 4.010 3.960 -0.001 0.000 0.517 88 G HA3 0.050 4.010 3.960 -0.001 0.000 0.517 88 G C -1.259 173.443 174.900 -0.330 0.000 1.256 88 G CA -0.356 44.728 45.100 -0.026 0.000 1.027 88 G HN 0.262 nan 8.290 nan 0.000 0.491 89 L N -2.780 118.377 121.223 -0.109 0.000 2.403 89 L HA 1.042 5.382 4.340 -0.001 0.000 0.253 89 L C 0.097 176.907 176.870 -0.101 0.000 1.045 89 L CA -0.225 54.526 54.840 -0.149 0.000 0.845 89 L CB 2.060 43.987 42.059 -0.221 0.000 1.447 89 L HN 1.659 nan 8.230 nan 0.000 0.411 90 T N -2.099 112.421 114.554 -0.056 0.000 2.865 90 T HA 0.687 5.037 4.350 -0.001 0.000 0.294 90 T C -1.242 173.622 174.700 0.272 0.000 1.119 90 T CA -0.524 61.603 62.100 0.045 0.000 1.007 90 T CB 1.910 70.657 68.868 -0.203 0.000 1.225 90 T HN 0.726 nan 8.240 nan 0.000 0.515 91 F N 2.719 122.759 119.950 0.150 0.000 2.518 91 F HA 0.737 5.264 4.527 -0.000 0.000 0.323 91 F C -1.642 174.192 175.800 0.057 0.000 1.129 91 F CA -1.293 56.660 58.000 -0.078 0.000 0.920 91 F CB 1.299 40.297 39.000 -0.003 0.000 1.160 91 F HN 0.829 nan 8.300 nan 0.000 0.440 92 F N 4.492 123.840 119.950 -1.002 0.000 2.685 92 F HA 0.846 5.373 4.527 -0.001 0.000 0.315 92 F C -2.593 172.785 175.800 -0.703 0.000 1.126 92 F CA -1.607 55.993 58.000 -0.667 0.000 0.950 92 F CB 1.090 39.853 39.000 -0.395 0.000 1.360 92 F HN 0.278 nan 8.300 nan 0.000 0.469 93 L N 2.075 123.096 121.223 -0.337 0.000 2.365 93 L HA 0.980 5.320 4.340 -0.001 0.000 0.273 93 L C -0.331 176.521 176.870 -0.031 0.000 1.000 93 L CA -0.389 54.259 54.840 -0.320 0.000 0.819 93 L CB 1.614 43.544 42.059 -0.214 0.000 1.284 93 L HN 1.213 nan 8.230 nan 0.000 0.418 94 A N 3.097 125.890 122.820 -0.044 0.000 2.540 94 A HA 0.803 5.123 4.320 -0.001 0.000 0.291 94 A C -3.023 174.588 177.584 0.045 0.000 1.083 94 A CA -1.185 50.897 52.037 0.074 0.000 0.650 94 A CB 0.895 20.007 19.000 0.187 0.000 1.292 94 A HN 0.391 nan 8.150 nan 0.000 0.435 95 P HA 0.135 nan 4.420 nan 0.000 0.264 95 P C -1.743 175.578 177.300 0.035 0.000 1.193 95 P CA -0.662 62.478 63.100 0.067 0.000 0.763 95 P CB 0.453 32.197 31.700 0.073 0.000 0.810 96 P HA -0.226 nan 4.420 nan 0.000 0.216 96 P C 0.671 177.960 177.300 -0.018 0.000 1.153 96 P CA 1.759 64.851 63.100 -0.014 0.000 0.858 96 P CB -0.144 31.549 31.700 -0.011 0.000 0.789 97 D N 0.025 120.419 120.400 -0.010 0.000 2.323 97 D HA -0.026 4.614 4.640 -0.001 0.000 0.239 97 D C 0.064 176.364 176.300 0.002 0.000 1.129 97 D CA -0.082 53.910 54.000 -0.012 0.000 0.865 97 D CB -0.695 40.094 40.800 -0.018 0.000 0.913 97 D HN 0.154 nan 8.370 nan 0.000 0.517 98 S N 1.263 116.972 115.700 0.014 0.000 2.533 98 S HA 0.301 4.770 4.470 -0.001 0.000 0.282 98 S C -1.880 172.722 174.600 0.003 0.000 1.304 98 S CA -1.081 57.130 58.200 0.019 0.000 1.063 98 S CB 1.093 64.313 63.200 0.034 0.000 0.881 98 S HN 0.098 nan 8.310 nan 0.000 0.493 99 P HA 0.216 nan 4.420 nan 0.000 0.275 99 P C -0.472 176.805 177.300 -0.038 0.000 1.266 99 P CA -0.785 62.307 63.100 -0.014 0.000 0.793 99 P CB 0.424 32.120 31.700 -0.008 0.000 1.074 100 L N 0.853 122.055 121.223 -0.034 0.000 2.319 100 L HA 0.270 4.610 4.340 -0.001 0.000 0.280 100 L C 0.618 177.447 176.870 -0.069 0.000 1.099 100 L CA 0.173 54.981 54.840 -0.053 0.000 0.828 100 L CB -0.038 42.006 42.059 -0.025 0.000 1.150 100 L HN 0.315 nan 8.230 nan 0.000 0.442 101 R N 3.079 123.509 120.500 -0.116 0.000 2.867 101 R HA 0.467 4.807 4.340 -0.001 0.000 0.227 101 R C -0.428 175.821 176.300 -0.085 0.000 1.372 101 R CA -1.257 54.776 56.100 -0.112 0.000 1.083 101 R CB 0.517 30.711 30.300 -0.177 0.000 1.596 101 R HN 0.572 nan 8.270 nan 0.000 0.522 102 R N 0.780 121.228 120.500 -0.087 0.000 2.485 102 R HA -0.056 4.284 4.340 -0.001 0.000 0.304 102 R C -0.166 176.150 176.300 0.027 0.000 0.934 102 R CA 0.238 56.303 56.100 -0.058 0.000 1.102 102 R CB 0.176 30.358 30.300 -0.198 0.000 0.906 102 R HN 0.644 nan 8.270 nan 0.000 0.407 103 A N 4.226 127.077 122.820 0.051 0.000 2.918 103 A HA 0.652 4.972 4.320 -0.001 0.000 0.217 103 A C 1.082 178.731 177.584 0.109 0.000 1.936 103 A CA 0.225 52.302 52.037 0.066 0.000 0.878 103 A CB -0.860 18.174 19.000 0.057 0.000 1.828 103 A HN 1.094 nan 8.150 nan 0.000 0.716 104 G N -1.598 107.257 108.800 0.091 0.000 2.550 104 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.277 104 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.277 104 G C 1.299 176.115 174.900 -0.140 0.000 1.190 104 G CA 0.916 46.077 45.100 0.102 0.000 0.971 104 G HN 1.931 nan 8.290 nan 0.000 0.559 105 G N -1.220 107.476 108.800 -0.173 0.000 2.535 105 G HA2 0.128 4.087 3.960 -0.001 0.000 0.218 105 G HA3 0.128 4.087 3.960 -0.001 0.000 0.218 105 G C 1.292 175.712 174.900 -0.800 0.000 1.122 105 G CA 1.708 46.538 45.100 -0.449 0.000 0.769 105 G HN 0.640 nan 8.290 nan 0.000 0.549 106 Y N -1.304 118.801 120.300 -0.326 0.000 2.466 106 Y HA 0.322 4.872 4.550 -0.000 0.000 0.272 106 Y C 0.791 176.664 175.900 -0.046 0.000 1.169 106 Y CA -0.913 57.095 58.100 -0.153 0.000 1.285 106 Y CB -0.203 38.219 38.460 -0.064 0.000 1.078 106 Y HN 0.146 nan 8.280 nan 0.000 0.523 107 F N -0.635 119.358 119.950 0.073 0.000 3.084 107 F HA -0.293 4.233 4.527 -0.001 0.000 0.286 107 F C 1.612 177.311 175.800 -0.168 0.000 0.855 107 F CA 0.793 58.757 58.000 -0.059 0.000 1.091 107 F CB -1.789 37.149 39.000 -0.103 0.000 1.177 107 F HN 0.209 nan 8.300 nan 0.000 0.542 108 G N -0.396 108.402 108.800 -0.004 0.000 2.196 108 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.268 108 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.268 108 G C 0.791 175.513 174.900 -0.297 0.000 0.975 108 G CA 0.578 45.613 45.100 -0.109 0.000 0.648 108 G HN 0.563 nan 8.290 nan 0.000 0.538 109 L N -1.959 118.984 121.223 -0.467 0.000 2.463 109 L HA 0.458 4.797 4.340 -0.001 0.000 0.219 109 L C 0.762 176.885 176.870 -1.245 0.000 1.088 109 L CA 0.272 54.508 54.840 -1.008 0.000 0.849 109 L CB 0.055 41.204 42.059 -1.518 0.000 1.012 109 L HN 0.179 nan 8.230 nan 0.000 0.468 110 F N -1.886 117.864 119.950 -0.334 0.000 2.620 110 F HA 0.376 4.903 4.527 -0.001 0.000 0.320 110 F C 0.810 176.437 175.800 -0.289 0.000 1.069 110 F CA -0.959 56.770 58.000 -0.453 0.000 0.953 110 F CB 0.661 39.457 39.000 -0.340 0.000 1.322 110 F HN -0.344 nan 8.300 nan 0.000 0.479 111 N N -0.021 118.701 118.700 0.038 0.000 2.405 111 N HA 0.102 4.842 4.740 -0.001 0.000 0.175 111 N C -0.712 174.541 175.510 -0.427 0.000 1.051 111 N CA 0.771 53.737 53.050 -0.140 0.000 0.899 111 N CB -0.131 38.366 38.487 0.017 0.000 1.000 111 N HN 0.802 nan 8.380 nan 0.000 0.451 112 D N -3.930 116.229 120.400 -0.402 0.000 3.213 112 D HA -0.001 4.639 4.640 -0.001 0.000 0.357 112 D C 0.197 176.415 176.300 -0.137 0.000 1.446 112 D CA -0.210 53.513 54.000 -0.462 0.000 0.893 112 D CB -0.244 40.427 40.800 -0.214 0.000 1.466 112 D HN -0.067 nan 8.370 nan 0.000 0.541 113 T N -2.820 111.663 114.554 -0.118 0.000 3.160 113 T HA 0.106 4.455 4.350 -0.001 0.000 0.257 113 T C 0.476 175.102 174.700 -0.123 0.000 1.147 113 T CA 0.158 62.133 62.100 -0.209 0.000 1.064 113 T CB -0.438 68.318 68.868 -0.187 0.000 0.949 113 T HN 0.290 nan 8.240 nan 0.000 0.526 114 K N 1.273 121.638 120.400 -0.059 0.000 2.378 114 K HA 0.246 4.566 4.320 -0.001 0.000 0.288 114 K C -0.305 176.272 176.600 -0.037 0.000 1.057 114 K CA -0.572 55.690 56.287 -0.042 0.000 0.971 114 K CB 0.304 32.779 32.500 -0.042 0.000 0.975 114 K HN 0.235 nan 8.250 nan 0.000 0.475 115 c N 3.650 122.219 118.600 -0.051 0.000 3.183 115 c HA 0.033 4.603 4.570 -0.001 0.000 0.545 115 c C 0.558 174.626 174.090 -0.037 0.000 1.044 115 c CA -0.730 55.578 56.329 -0.035 0.000 1.117 115 c CB -1.911 40.576 42.510 -0.039 0.000 1.393 115 c HN 0.631 nan 8.230 nan 0.000 0.611 116 D N 0.711 121.041 120.400 -0.118 0.000 2.343 116 D HA 0.063 4.702 4.640 -0.001 0.000 0.255 116 D C 1.062 177.256 176.300 -0.176 0.000 1.187 116 D CA 0.365 54.204 54.000 -0.267 0.000 0.875 116 D CB 1.173 41.615 40.800 -0.598 0.000 1.136 116 D HN 0.318 nan 8.370 nan 0.000 0.469 117 S N 1.408 117.060 115.700 -0.080 0.000 2.447 117 S HA -0.145 4.325 4.470 -0.001 0.000 0.233 117 S C 1.896 176.503 174.600 0.011 0.000 1.006 117 S CA 0.973 59.174 58.200 0.002 0.000 0.957 117 S CB 0.024 63.229 63.200 0.008 0.000 0.773 117 S HN 0.644 nan 8.310 nan 0.000 0.507 118 S N 0.244 115.898 115.700 -0.076 0.000 2.547 118 S HA -0.060 4.409 4.470 -0.001 0.000 0.235 118 S C 1.313 175.945 174.600 0.054 0.000 0.980 118 S CA 0.532 58.710 58.200 -0.036 0.000 0.941 118 S CB -0.585 62.563 63.200 -0.086 0.000 0.763 118 S HN 0.473 nan 8.310 nan 0.000 0.532 119 Y N 1.619 121.965 120.300 0.076 0.000 2.293 119 Y HA 0.089 4.638 4.550 -0.000 0.000 0.291 119 Y C 1.473 177.422 175.900 0.082 0.000 1.137 119 Y CA 0.151 58.304 58.100 0.089 0.000 1.202 119 Y CB -1.084 37.481 38.460 0.176 0.000 0.990 119 Y HN 0.346 nan 8.280 nan 0.000 0.537 120 Q N 0.395 120.344 119.800 0.249 0.000 2.411 120 Q HA -0.198 4.142 4.340 -0.001 0.000 0.305 120 Q C -0.568 175.535 176.000 0.170 0.000 1.273 120 Q CA 0.863 56.775 55.803 0.182 0.000 0.895 120 Q CB -1.823 27.009 28.738 0.157 0.000 1.198 120 Q HN 0.253 nan 8.270 nan 0.000 0.470 121 T N -0.900 113.772 114.554 0.196 0.000 2.912 121 T HA 0.697 5.047 4.350 -0.001 0.000 0.288 121 T C -0.348 174.446 174.700 0.155 0.000 1.030 121 T CA -0.674 61.517 62.100 0.151 0.000 1.020 121 T CB 2.354 71.259 68.868 0.062 0.000 1.056 121 T HN 0.007 nan 8.240 nan 0.000 0.480 122 V N 1.611 121.600 119.914 0.124 0.000 2.577 122 V HA 0.724 4.844 4.120 -0.001 0.000 0.294 122 V C -0.361 175.799 176.094 0.110 0.000 1.052 122 V CA -0.716 61.650 62.300 0.109 0.000 0.891 122 V CB 1.249 33.112 31.823 0.067 0.000 1.017 122 V HN 1.173 nan 8.190 nan 0.000 0.436 123 A N 4.334 127.222 122.820 0.113 0.000 2.386 123 A HA 0.975 5.295 4.320 -0.001 0.000 0.308 123 A C -1.110 176.509 177.584 0.058 0.000 1.128 123 A CA -0.731 51.358 52.037 0.088 0.000 0.789 123 A CB 2.245 21.247 19.000 0.003 0.000 1.325 123 A HN 0.660 nan 8.150 nan 0.000 0.437 124 V N 2.112 122.056 119.914 0.051 0.000 2.349 124 V HA 0.327 4.446 4.120 -0.001 0.000 0.284 124 V C -0.348 175.564 176.094 -0.304 0.000 1.014 124 V CA -0.396 61.856 62.300 -0.080 0.000 0.826 124 V CB 1.067 32.943 31.823 0.088 0.000 1.009 124 V HN 1.008 nan 8.190 nan 0.000 0.431 125 E N 4.184 124.100 120.200 -0.473 0.000 2.214 125 E HA 0.609 4.959 4.350 -0.001 0.000 0.274 125 E C -1.418 174.701 176.600 -0.802 0.000 0.977 125 E CA -0.695 55.339 56.400 -0.611 0.000 0.827 125 E CB 1.583 30.903 29.700 -0.633 0.000 1.130 125 E HN 0.421 nan 8.360 nan 0.000 0.394 126 F N 1.567 121.333 119.950 -0.306 0.000 2.371 126 F HA 0.183 4.710 4.527 -0.001 0.000 0.343 126 F C -0.093 175.774 175.800 0.113 0.000 1.150 126 F CA -0.984 56.863 58.000 -0.254 0.000 1.220 126 F CB 0.706 39.445 39.000 -0.436 0.000 1.475 126 F HN 0.454 nan 8.300 nan 0.000 0.521 127 D N 1.624 122.096 120.400 0.120 0.000 2.342 127 D HA 0.007 4.647 4.640 -0.001 0.000 0.260 127 D C 1.337 177.794 176.300 0.262 0.000 1.278 127 D CA 0.262 54.365 54.000 0.171 0.000 0.910 127 D CB 1.122 41.744 40.800 -0.297 0.000 1.079 127 D HN 0.512 nan 8.370 nan 0.000 0.496 128 T N 1.248 116.030 114.554 0.380 0.000 3.148 128 T HA 0.167 4.517 4.350 -0.001 0.000 0.253 128 T C 0.743 175.551 174.700 0.179 0.000 1.134 128 T CA -0.254 62.007 62.100 0.268 0.000 1.051 128 T CB 0.110 69.186 68.868 0.347 0.000 0.959 128 T HN 0.270 nan 8.240 nan 0.000 0.525 129 I N 0.001 120.666 120.570 0.158 0.000 2.775 129 I HA 0.686 4.856 4.170 -0.001 0.000 0.295 129 I C 0.081 176.245 176.117 0.078 0.000 1.287 129 I CA -0.629 60.728 61.300 0.095 0.000 1.029 129 I CB 1.817 39.841 38.000 0.041 0.000 1.282 129 I HN 0.157 nan 8.210 nan 0.000 0.426 130 G N 2.597 111.400 108.800 0.004 0.000 3.291 130 G HA2 0.440 4.400 3.960 -0.001 0.000 0.173 130 G HA3 0.440 4.400 3.960 -0.001 0.000 0.173 130 G C -0.944 173.789 174.900 -0.277 0.000 1.099 130 G CA -0.364 44.654 45.100 -0.137 0.000 0.794 130 G HN 0.532 nan 8.290 nan 0.000 0.651 131 S N 1.695 117.212 115.700 -0.306 0.000 2.564 131 S HA 0.382 4.852 4.470 -0.001 0.000 0.278 131 S C -1.032 173.477 174.600 -0.152 0.000 1.333 131 S CA -0.803 57.252 58.200 -0.242 0.000 1.048 131 S CB 1.480 64.546 63.200 -0.224 0.000 0.900 131 S HN 0.397 nan 8.310 nan 0.000 0.505 132 P HA 0.072 nan 4.420 nan 0.000 0.251 132 P C 1.240 178.465 177.300 -0.125 0.000 1.223 132 P CA 0.278 63.320 63.100 -0.097 0.000 0.796 132 P CB 0.042 31.709 31.700 -0.056 0.000 1.068 133 V N 0.727 120.545 119.914 -0.160 0.000 2.324 133 V HA -0.186 3.934 4.120 -0.001 0.000 0.250 133 V C 0.921 176.813 176.094 -0.337 0.000 1.060 133 V CA 1.665 63.850 62.300 -0.191 0.000 1.042 133 V CB -1.315 30.407 31.823 -0.169 0.000 0.650 133 V HN 0.287 nan 8.190 nan 0.000 0.450 134 N N -0.162 118.210 118.700 -0.548 0.000 2.573 134 N HA 0.344 5.083 4.740 -0.001 0.000 0.262 134 N C 0.457 175.345 175.510 -1.036 0.000 1.029 134 N CA -0.319 51.991 53.050 -1.233 0.000 0.882 134 N CB 1.261 38.834 38.487 -1.524 0.000 1.204 134 N HN 0.376 nan 8.380 nan 0.000 0.519 135 F N 0.875 120.419 119.950 -0.677 0.000 2.216 135 F HA -0.034 4.492 4.527 -0.001 0.000 0.300 135 F C 1.713 177.359 175.800 -0.256 0.000 1.085 135 F CA 0.314 58.115 58.000 -0.333 0.000 1.326 135 F CB -0.446 38.489 39.000 -0.108 0.000 1.027 135 F HN 0.531 nan 8.300 nan 0.000 0.497 136 W N 1.418 122.370 121.300 -0.580 0.000 2.848 136 W HA 0.201 4.861 4.660 -0.000 0.000 0.241 136 W C -0.347 176.040 176.519 -0.220 0.000 1.289 136 W CA -0.277 56.857 57.345 -0.351 0.000 1.396 136 W CB -0.898 28.259 29.460 -0.504 0.000 1.138 136 W HN -0.110 nan 8.180 nan 0.000 0.677 137 D N 1.175 121.234 120.400 -0.567 0.000 2.340 137 D HA 0.297 4.937 4.640 -0.001 0.000 0.243 137 D C -2.205 173.800 176.300 -0.493 0.000 0.988 137 D CA -1.997 51.713 54.000 -0.483 0.000 0.959 137 D CB 1.391 41.880 40.800 -0.517 0.000 1.226 137 D HN -0.279 nan 8.370 nan 0.000 0.509 138 P HA 0.131 nan 4.420 nan 0.000 0.274 138 P C 0.530 177.308 177.300 -0.870 0.000 1.237 138 P CA -0.333 62.263 63.100 -0.840 0.000 0.793 138 P CB 0.540 31.514 31.700 -1.211 0.000 0.977 139 G N 0.889 109.234 108.800 -0.759 0.000 3.262 139 G HA2 0.277 4.237 3.960 -0.001 0.000 0.222 139 G HA3 0.277 4.237 3.960 -0.001 0.000 0.222 139 G C -0.112 174.664 174.900 -0.206 0.000 1.269 139 G CA -0.198 44.667 45.100 -0.392 0.000 1.032 139 G HN 0.544 nan 8.290 nan 0.000 0.502 140 F N -3.801 116.163 119.950 0.023 0.000 2.686 140 F HA 0.648 5.175 4.527 -0.000 0.000 0.311 140 F C -3.041 172.890 175.800 0.217 0.000 1.128 140 F CA -3.206 54.843 58.000 0.081 0.000 0.946 140 F CB 0.662 39.704 39.000 0.071 0.000 1.336 140 F HN -0.280 nan 8.300 nan 0.000 0.457 141 P HA 0.184 nan 4.420 nan 0.000 0.268 141 P C -1.207 176.523 177.300 0.717 0.000 1.208 141 P CA 0.460 63.803 63.100 0.405 0.000 0.777 141 P CB 0.307 32.026 31.700 0.033 0.000 0.875 142 H N 0.245 119.676 119.070 0.602 0.000 3.037 142 H HA 0.440 4.996 4.556 -0.001 0.000 0.336 142 H C -1.084 174.527 175.328 0.471 0.000 1.323 142 H CA -1.121 55.282 56.048 0.590 0.000 1.159 142 H CB 0.370 30.410 29.762 0.462 0.000 1.882 142 H HN 0.306 nan 8.280 nan 0.000 0.535 143 I N -0.097 120.621 120.570 0.246 0.000 2.330 143 I HA 0.797 4.966 4.170 -0.001 0.000 0.289 143 I C -0.126 175.960 176.117 -0.053 0.000 1.001 143 I CA -0.607 60.592 61.300 -0.168 0.000 1.193 143 I CB 1.589 39.384 38.000 -0.342 0.000 1.345 143 I HN 0.715 nan 8.210 nan 0.000 0.461 144 G N 6.490 115.227 108.800 -0.106 0.000 2.571 144 G HA2 0.683 4.642 3.960 -0.001 0.000 0.304 144 G HA3 0.683 4.642 3.960 -0.001 0.000 0.304 144 G C -1.014 173.851 174.900 -0.059 0.000 1.314 144 G CA -0.859 44.252 45.100 0.019 0.000 0.975 144 G HN 0.640 nan 8.290 nan 0.000 0.485 145 I N 2.462 123.028 120.570 -0.007 0.000 2.304 145 I HA 0.229 4.398 4.170 -0.001 0.000 0.291 145 I C -0.728 175.413 176.117 0.041 0.000 1.018 145 I CA -0.628 60.678 61.300 0.009 0.000 1.260 145 I CB 1.203 39.221 38.000 0.031 0.000 1.390 145 I HN 0.412 nan 8.210 nan 0.000 0.475 146 D N 7.169 127.602 120.400 0.054 0.000 2.391 146 D HA 0.331 4.970 4.640 -0.001 0.000 0.245 146 D C -0.590 175.768 176.300 0.097 0.000 1.069 146 D CA -0.469 53.571 54.000 0.067 0.000 0.831 146 D CB 2.609 43.443 40.800 0.058 0.000 1.204 146 D HN 0.052 nan 8.370 nan 0.000 0.503 147 V N 2.862 122.821 119.914 0.075 0.000 2.333 147 V HA 0.147 4.267 4.120 -0.001 0.000 0.274 147 V C 0.730 176.887 176.094 0.106 0.000 1.028 147 V CA -0.809 61.547 62.300 0.093 0.000 0.851 147 V CB 0.349 32.211 31.823 0.065 0.000 1.000 147 V HN 0.619 nan 8.190 nan 0.000 0.456 148 N N 1.642 120.462 118.700 0.200 0.000 2.681 148 N HA -0.210 4.529 4.740 -0.001 0.000 0.250 148 N C -0.368 175.261 175.510 0.197 0.000 1.133 148 N CA 1.316 54.547 53.050 0.301 0.000 0.732 148 N CB -0.794 37.821 38.487 0.214 0.000 1.107 148 N HN 0.754 nan 8.380 nan 0.000 0.559 149 c N -1.790 116.724 118.600 -0.144 0.000 3.241 149 c HA 0.321 4.890 4.570 -0.001 0.000 0.348 149 c C 1.690 175.176 174.090 -1.007 0.000 1.180 149 c CA -0.491 55.466 56.329 -0.620 0.000 1.273 149 c CB 1.491 43.848 42.510 -0.255 0.000 1.620 149 c HN 0.116 nan 8.230 nan 0.000 0.510 150 V N 2.814 121.944 119.914 -1.306 0.000 2.759 150 V HA 0.037 4.157 4.120 -0.001 0.000 0.256 150 V C 1.069 176.993 176.094 -0.283 0.000 1.080 150 V CA 1.650 63.500 62.300 -0.749 0.000 1.101 150 V CB -0.444 30.939 31.823 -0.734 0.000 0.698 150 V HN 0.746 nan 8.190 nan 0.000 0.477 151 K N 1.915 122.149 120.400 -0.277 0.000 2.284 151 K HA 0.301 4.620 4.320 -0.001 0.000 0.287 151 K C 0.390 176.994 176.600 0.006 0.000 1.081 151 K CA -0.067 56.205 56.287 -0.025 0.000 0.910 151 K CB 1.028 33.508 32.500 -0.033 0.000 1.088 151 K HN 0.289 nan 8.250 nan 0.000 0.478 152 S N 2.460 118.207 115.700 0.079 0.000 2.566 152 S HA -0.016 4.454 4.470 -0.001 0.000 0.280 152 S C 1.304 175.931 174.600 0.044 0.000 1.343 152 S CA -0.360 57.881 58.200 0.068 0.000 1.036 152 S CB 0.562 63.825 63.200 0.105 0.000 0.866 152 S HN 0.611 nan 8.310 nan 0.000 0.526 153 I N 0.850 121.445 120.570 0.041 0.000 3.035 153 I HA 0.112 4.282 4.170 -0.001 0.000 0.271 153 I C 0.176 176.318 176.117 0.041 0.000 1.190 153 I CA 0.690 62.011 61.300 0.035 0.000 1.472 153 I CB 0.182 38.202 38.000 0.034 0.000 1.116 153 I HN 0.552 nan 8.210 nan 0.000 0.443 154 N N 0.500 119.230 118.700 0.050 0.000 2.446 154 N HA 0.597 5.337 4.740 -0.001 0.000 0.272 154 N C -1.622 173.934 175.510 0.077 0.000 1.127 154 N CA -0.100 52.984 53.050 0.057 0.000 0.896 154 N CB 2.036 40.552 38.487 0.048 0.000 1.658 154 N HN 0.148 nan 8.380 nan 0.000 0.483 155 A N 1.420 124.301 122.820 0.103 0.000 2.556 155 A HA 0.814 5.134 4.320 -0.001 0.000 0.294 155 A C -1.462 176.236 177.584 0.189 0.000 1.091 155 A CA -0.558 51.577 52.037 0.164 0.000 0.704 155 A CB 1.552 20.676 19.000 0.206 0.000 1.300 155 A HN 0.502 nan 8.150 nan 0.000 0.406 156 E N 0.426 120.764 120.200 0.230 0.000 2.317 156 E HA 0.326 4.676 4.350 -0.001 0.000 0.270 156 E C -0.854 175.919 176.600 0.287 0.000 0.885 156 E CA -0.852 55.669 56.400 0.201 0.000 0.760 156 E CB 2.308 32.077 29.700 0.115 0.000 1.227 156 E HN 0.668 nan 8.360 nan 0.000 0.434 157 R N 1.657 122.225 120.500 0.113 0.000 2.449 157 R HA 0.103 4.443 4.340 -0.001 0.000 0.296 157 R C -1.018 175.406 176.300 0.206 0.000 1.047 157 R CA -0.024 56.042 56.100 -0.056 0.000 1.018 157 R CB 0.434 30.386 30.300 -0.580 0.000 0.962 157 R HN 0.446 nan 8.270 nan 0.000 0.428 158 W N 6.527 127.889 121.300 0.104 0.000 2.647 158 W HA 0.332 4.992 4.660 -0.001 0.000 0.328 158 W C -1.461 175.160 176.519 0.170 0.000 1.018 158 W CA -1.313 56.122 57.345 0.151 0.000 1.245 158 W CB 1.040 30.622 29.460 0.203 0.000 1.356 158 W HN 0.506 nan 8.180 nan 0.000 0.443 159 N N 6.152 124.877 118.700 0.042 0.000 2.605 159 N HA 0.014 4.753 4.740 -0.001 0.000 0.258 159 N C -0.091 175.184 175.510 -0.392 0.000 1.156 159 N CA -0.048 52.922 53.050 -0.134 0.000 1.008 159 N CB 0.585 39.074 38.487 0.003 0.000 1.354 159 N HN 0.463 nan 8.380 nan 0.000 0.509 160 K N 1.530 121.414 120.400 -0.860 0.000 2.453 160 K HA 0.086 4.405 4.320 -0.001 0.000 0.280 160 K C -0.058 176.389 176.600 -0.255 0.000 1.045 160 K CA 0.106 55.813 56.287 -0.967 0.000 1.059 160 K CB 0.965 32.825 32.500 -1.065 0.000 0.901 160 K HN 0.255 nan 8.250 nan 0.000 0.475 161 R N 2.323 122.758 120.500 -0.108 0.000 2.691 161 R HA 0.415 4.754 4.340 -0.001 0.000 0.259 161 R C -0.863 175.425 176.300 -0.021 0.000 1.048 161 R CA -0.794 55.264 56.100 -0.070 0.000 1.086 161 R CB 0.811 30.898 30.300 -0.355 0.000 1.166 161 R HN 0.562 nan 8.270 nan 0.000 0.526 162 Y N -1.162 119.122 120.300 -0.027 0.000 2.553 162 Y HA 0.524 5.073 4.550 -0.001 0.000 0.347 162 Y C 0.328 176.246 175.900 0.031 0.000 1.019 162 Y CA -0.144 57.973 58.100 0.028 0.000 1.032 162 Y CB 2.798 41.264 38.460 0.011 0.000 1.284 162 Y HN 0.867 nan 8.280 nan 0.000 0.466 163 G N 0.776 109.725 108.800 0.248 0.000 2.629 163 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.686 163 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.686 163 G C -0.349 174.638 174.900 0.146 0.000 1.232 163 G CA -0.475 44.736 45.100 0.185 0.000 0.803 163 G HN 0.874 nan 8.290 nan 0.000 0.638 164 L N 1.034 122.303 121.223 0.077 0.000 2.265 164 L HA 0.028 4.368 4.340 -0.001 0.000 0.215 164 L C 2.336 179.148 176.870 -0.097 0.000 1.117 164 L CA 2.749 57.505 54.840 -0.139 0.000 0.782 164 L CB -0.536 41.353 42.059 -0.283 0.000 0.914 164 L HN 0.814 nan 8.230 nan 0.000 0.441 165 N N -2.125 116.553 118.700 -0.036 0.000 2.521 165 N HA -0.083 4.657 4.740 -0.001 0.000 0.188 165 N C 0.237 175.728 175.510 -0.031 0.000 1.146 165 N CA 0.612 53.641 53.050 -0.035 0.000 0.893 165 N CB -0.357 38.116 38.487 -0.024 0.000 0.975 165 N HN 0.257 nan 8.380 nan 0.000 0.451 166 N N 0.673 119.364 118.700 -0.015 0.000 2.644 166 N HA 0.082 4.821 4.740 -0.001 0.000 0.313 166 N C -1.042 174.515 175.510 0.078 0.000 1.863 166 N CA -0.321 52.716 53.050 -0.021 0.000 0.918 166 N CB 1.444 39.859 38.487 -0.121 0.000 1.320 166 N HN 0.179 nan 8.380 nan 0.000 0.490 167 V N 0.272 120.215 119.914 0.048 0.000 2.614 167 V HA 0.674 4.794 4.120 -0.001 0.000 0.291 167 V C 0.216 176.295 176.094 -0.025 0.000 1.049 167 V CA -0.441 61.859 62.300 0.000 0.000 1.038 167 V CB 0.646 32.453 31.823 -0.026 0.000 0.980 167 V HN 0.341 nan 8.190 nan 0.000 0.481 168 A N 5.055 127.666 122.820 -0.349 0.000 2.292 168 A HA 0.579 4.899 4.320 -0.001 0.000 0.319 168 A C -0.000 177.357 177.584 -0.378 0.000 1.206 168 A CA -0.796 50.921 52.037 -0.533 0.000 0.835 168 A CB 0.220 18.626 19.000 -0.991 0.000 1.164 168 A HN 0.975 nan 8.150 nan 0.000 0.505 169 N N 1.649 120.193 118.700 -0.260 0.000 2.485 169 N HA 0.418 5.157 4.740 -0.001 0.000 0.243 169 N C -0.848 174.503 175.510 -0.265 0.000 0.987 169 N CA -0.445 52.491 53.050 -0.190 0.000 0.940 169 N CB 1.638 40.063 38.487 -0.102 0.000 1.122 169 N HN 0.387 nan 8.380 nan 0.000 0.509 170 V N 1.660 121.296 119.914 -0.464 0.000 2.716 170 V HA 0.389 4.508 4.120 -0.001 0.000 0.304 170 V C 0.185 176.031 176.094 -0.415 0.000 1.053 170 V CA -0.434 61.519 62.300 -0.580 0.000 0.984 170 V CB 1.688 32.760 31.823 -1.252 0.000 1.021 170 V HN 0.702 nan 8.190 nan 0.000 0.467 171 E N 2.877 122.961 120.200 -0.194 0.000 2.311 171 E HA 0.465 4.815 4.350 -0.001 0.000 0.281 171 E C -2.070 174.536 176.600 0.010 0.000 0.905 171 E CA -0.611 55.761 56.400 -0.046 0.000 0.778 171 E CB 1.573 31.258 29.700 -0.024 0.000 1.240 171 E HN 0.487 nan 8.360 nan 0.000 0.410 172 I N 5.882 126.491 120.570 0.064 0.000 2.436 172 I HA 0.479 4.649 4.170 -0.001 0.000 0.289 172 I C -0.007 176.150 176.117 0.066 0.000 1.010 172 I CA -0.885 60.475 61.300 0.100 0.000 1.098 172 I CB 1.167 39.285 38.000 0.196 0.000 1.266 172 I HN 0.658 nan 8.210 nan 0.000 0.434 173 I N 6.269 126.825 120.570 -0.023 0.000 2.608 173 I HA 0.543 4.713 4.170 -0.001 0.000 0.295 173 I C -2.067 173.897 176.117 -0.255 0.000 1.049 173 I CA -0.754 60.459 61.300 -0.144 0.000 1.063 173 I CB 2.848 40.784 38.000 -0.107 0.000 1.248 173 I HN 0.541 nan 8.210 nan 0.000 0.424 174 Y N 5.847 125.756 120.300 -0.653 0.000 2.346 174 Y HA 0.465 5.014 4.550 -0.001 0.000 0.332 174 Y C -1.112 174.544 175.900 -0.406 0.000 0.985 174 Y CA -0.601 57.114 58.100 -0.642 0.000 1.112 174 Y CB 1.539 39.300 38.460 -1.165 0.000 1.170 174 Y HN 0.582 nan 8.280 nan 0.000 0.447 175 E N 4.738 124.379 120.200 -0.931 0.000 2.092 175 E HA 0.429 4.778 4.350 -0.001 0.000 0.271 175 E C 0.155 176.248 176.600 -0.846 0.000 0.919 175 E CA -0.170 55.830 56.400 -0.667 0.000 0.760 175 E CB 1.599 31.060 29.700 -0.397 0.000 1.106 175 E HN 0.908 nan 8.360 nan 0.000 0.408 176 A N 2.966 125.451 122.820 -0.558 0.000 1.972 176 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 176 A C 2.181 179.647 177.584 -0.197 0.000 1.169 176 A CA 1.986 53.842 52.037 -0.301 0.000 0.635 176 A CB -0.380 18.566 19.000 -0.090 0.000 0.810 176 A HN 0.631 nan 8.150 nan 0.000 0.446 177 S N 0.616 116.207 115.700 -0.181 0.000 2.348 177 S HA -0.185 4.285 4.470 -0.001 0.000 0.221 177 S C 2.064 176.591 174.600 -0.121 0.000 1.033 177 S CA 1.928 60.058 58.200 -0.117 0.000 1.010 177 S CB -0.952 62.189 63.200 -0.099 0.000 0.891 177 S HN 0.964 nan 8.310 nan 0.000 0.442 178 S N 0.917 116.519 115.700 -0.163 0.000 2.503 178 S HA 0.257 4.726 4.470 -0.001 0.000 0.217 178 S C 0.598 175.110 174.600 -0.146 0.000 0.999 178 S CA 0.196 58.315 58.200 -0.136 0.000 0.914 178 S CB -0.551 62.570 63.200 -0.130 0.000 0.782 178 S HN 0.610 nan 8.310 nan 0.000 0.520 179 K N 0.649 120.905 120.400 -0.241 0.000 3.291 179 K HA -0.106 4.213 4.320 -0.001 0.000 0.290 179 K C -0.845 175.657 176.600 -0.162 0.000 1.235 179 K CA 0.866 57.036 56.287 -0.194 0.000 0.848 179 K CB -2.760 29.735 32.500 -0.009 0.000 1.295 179 K HN 0.488 nan 8.250 nan 0.000 0.497 180 T N 1.302 115.671 114.554 -0.308 0.000 2.856 180 T HA 0.422 4.772 4.350 -0.001 0.000 0.292 180 T C -0.145 174.481 174.700 -0.123 0.000 0.980 180 T CA -0.527 61.474 62.100 -0.165 0.000 1.091 180 T CB 1.442 70.217 68.868 -0.155 0.000 0.936 180 T HN 0.197 nan 8.240 nan 0.000 0.503 181 L N 3.892 125.150 121.223 0.058 0.000 2.433 181 L HA 0.387 4.726 4.340 -0.001 0.000 0.256 181 L C -0.177 176.723 176.870 0.050 0.000 1.063 181 L CA -0.111 54.807 54.840 0.130 0.000 0.922 181 L CB 0.594 42.799 42.059 0.244 0.000 1.238 181 L HN 0.619 nan 8.230 nan 0.000 0.466 182 T N 2.725 117.280 114.554 0.002 0.000 2.909 182 T HA 0.841 5.190 4.350 -0.001 0.000 0.286 182 T C -0.237 174.472 174.700 0.015 0.000 1.002 182 T CA -0.144 61.955 62.100 -0.001 0.000 1.074 182 T CB 1.431 70.284 68.868 -0.025 0.000 0.984 182 T HN 0.684 nan 8.240 nan 0.000 0.495 183 A N 2.186 125.015 122.820 0.015 0.000 2.427 183 A HA 0.751 5.071 4.320 -0.001 0.000 0.298 183 A C -0.233 177.353 177.584 0.004 0.000 1.036 183 A CA -0.829 51.226 52.037 0.030 0.000 0.701 183 A CB 1.394 20.417 19.000 0.038 0.000 1.250 183 A HN 0.879 nan 8.150 nan 0.000 0.412 184 S N 1.795 117.496 115.700 0.001 0.000 2.570 184 S HA 0.835 5.305 4.470 -0.001 0.000 0.286 184 S C -0.968 173.604 174.600 -0.047 0.000 1.099 184 S CA -0.660 57.525 58.200 -0.025 0.000 0.913 184 S CB 1.515 64.694 63.200 -0.034 0.000 1.085 184 S HN 1.495 nan 8.310 nan 0.000 0.480 185 L N 1.470 122.642 121.223 -0.086 0.000 2.362 185 L HA 0.844 5.184 4.340 -0.001 0.000 0.271 185 L C -1.257 175.485 176.870 -0.213 0.000 1.002 185 L CA -0.058 54.673 54.840 -0.181 0.000 0.818 185 L CB 2.218 44.121 42.059 -0.261 0.000 1.298 185 L HN 0.961 nan 8.230 nan 0.000 0.420 186 T N 2.423 116.810 114.554 -0.278 0.000 2.916 186 T HA 0.430 4.780 4.350 -0.001 0.000 0.298 186 T C -1.450 173.098 174.700 -0.253 0.000 1.031 186 T CA -0.289 61.695 62.100 -0.193 0.000 0.993 186 T CB 1.031 69.841 68.868 -0.097 0.000 1.045 186 T HN 0.256 nan 8.240 nan 0.000 0.454 187 Y N 3.968 124.267 120.300 -0.001 0.000 2.353 187 Y HA 0.303 4.853 4.550 -0.000 0.000 0.340 187 Y C -1.427 174.465 175.900 -0.013 0.000 0.972 187 Y CA -2.395 55.699 58.100 -0.011 0.000 1.157 187 Y CB 1.439 39.912 38.460 0.022 0.000 1.157 187 Y HN 0.422 nan 8.280 nan 0.000 0.495 188 P HA -0.165 nan 4.420 nan 0.000 0.222 188 P C 1.159 178.492 177.300 0.054 0.000 1.147 188 P CA 1.580 64.715 63.100 0.059 0.000 0.790 188 P CB 0.365 32.083 31.700 0.031 0.000 0.780 189 S N 1.653 117.393 115.700 0.067 0.000 2.343 189 S HA -0.145 4.325 4.470 -0.001 0.000 0.219 189 S C 1.491 176.112 174.600 0.034 0.000 1.033 189 S CA 1.630 59.851 58.200 0.034 0.000 1.014 189 S CB -1.275 61.932 63.200 0.011 0.000 0.915 189 S HN 0.241 nan 8.310 nan 0.000 0.435 190 D N -0.420 120.011 120.400 0.053 0.000 2.501 190 D HA 0.127 4.767 4.640 -0.001 0.000 0.224 190 D C 0.115 176.453 176.300 0.064 0.000 1.202 190 D CA -0.044 53.984 54.000 0.047 0.000 0.829 190 D CB -0.307 40.513 40.800 0.032 0.000 1.023 190 D HN 0.271 nan 8.370 nan 0.000 0.499 191 Q N -0.313 119.533 119.800 0.077 0.000 2.452 191 Q HA -0.146 4.193 4.340 -0.001 0.000 0.248 191 Q C -0.413 175.636 176.000 0.083 0.000 0.874 191 Q CA 0.985 56.827 55.803 0.065 0.000 1.208 191 Q CB -2.936 25.825 28.738 0.038 0.000 1.569 191 Q HN 0.379 nan 8.270 nan 0.000 0.579 192 T N 1.367 116.005 114.554 0.140 0.000 2.853 192 T HA 0.328 4.677 4.350 -0.001 0.000 0.298 192 T C 0.451 175.230 174.700 0.132 0.000 0.978 192 T CA 0.271 62.466 62.100 0.160 0.000 1.152 192 T CB 0.756 69.770 68.868 0.243 0.000 0.914 192 T HN 0.179 nan 8.240 nan 0.000 0.539 193 S N 2.454 118.202 115.700 0.080 0.000 2.599 193 S HA 0.822 5.292 4.470 -0.001 0.000 0.294 193 S C -0.846 173.782 174.600 0.047 0.000 1.094 193 S CA -0.796 57.420 58.200 0.027 0.000 0.931 193 S CB 1.357 64.560 63.200 0.004 0.000 1.093 193 S HN 0.504 nan 8.310 nan 0.000 0.488 194 I N 1.495 122.075 120.570 0.017 0.000 2.752 194 I HA 0.577 4.747 4.170 -0.001 0.000 0.295 194 I C -0.846 175.270 176.117 -0.001 0.000 1.219 194 I CA -0.181 61.141 61.300 0.036 0.000 1.030 194 I CB 2.457 40.507 38.000 0.084 0.000 1.259 194 I HN 0.775 nan 8.210 nan 0.000 0.423 195 S N 3.891 119.596 115.700 0.009 0.000 2.566 195 S HA 0.862 5.332 4.470 -0.001 0.000 0.273 195 S C -0.895 173.707 174.600 0.004 0.000 1.157 195 S CA -0.776 57.421 58.200 -0.005 0.000 0.938 195 S CB 1.151 64.346 63.200 -0.007 0.000 1.087 195 S HN 0.372 nan 8.310 nan 0.000 0.474 196 V N 1.669 121.579 119.914 -0.007 0.000 3.109 196 V HA 0.912 5.031 4.120 -0.001 0.000 0.317 196 V C 0.306 176.404 176.094 0.008 0.000 1.074 196 V CA -0.600 61.703 62.300 0.006 0.000 1.033 196 V CB 1.535 33.355 31.823 -0.006 0.000 1.111 196 V HN 1.083 nan 8.190 nan 0.000 0.458 197 T N 0.519 115.083 114.554 0.017 0.000 2.886 197 T HA 0.613 4.962 4.350 -0.001 0.000 0.330 197 T C -0.947 173.770 174.700 0.028 0.000 1.488 197 T CA -0.435 61.676 62.100 0.018 0.000 1.054 197 T CB 1.762 70.634 68.868 0.007 0.000 1.348 197 T HN 0.955 nan 8.240 nan 0.000 0.489 198 S N 0.654 116.376 115.700 0.037 0.000 2.567 198 S HA 0.705 5.175 4.470 -0.001 0.000 0.270 198 S C -1.909 172.722 174.600 0.053 0.000 1.152 198 S CA -0.675 57.551 58.200 0.044 0.000 0.835 198 S CB 0.934 64.166 63.200 0.053 0.000 1.115 198 S HN 0.612 nan 8.310 nan 0.000 0.459 199 I N 3.299 123.897 120.570 0.046 0.000 2.371 199 I HA 0.423 4.592 4.170 -0.001 0.000 0.282 199 I C -0.924 175.234 176.117 0.069 0.000 1.031 199 I CA -0.590 60.740 61.300 0.049 0.000 1.180 199 I CB 1.370 39.379 38.000 0.015 0.000 1.336 199 I HN 0.286 nan 8.210 nan 0.000 0.467 200 V N 4.034 124.023 119.914 0.125 0.000 2.628 200 V HA 0.309 4.428 4.120 -0.001 0.000 0.306 200 V C -0.276 175.895 176.094 0.128 0.000 1.045 200 V CA -0.671 61.692 62.300 0.104 0.000 0.905 200 V CB 2.281 34.155 31.823 0.084 0.000 0.997 200 V HN 0.531 nan 8.190 nan 0.000 0.436 201 D N 3.109 123.540 120.400 0.052 0.000 2.524 201 D HA 0.330 4.970 4.640 -0.001 0.000 0.222 201 D C 1.057 177.332 176.300 -0.041 0.000 1.142 201 D CA -0.111 53.900 54.000 0.017 0.000 0.973 201 D CB 0.632 41.414 40.800 -0.030 0.000 1.025 201 D HN 0.480 nan 8.370 nan 0.000 0.519 202 L N 2.279 123.478 121.223 -0.039 0.000 2.187 202 L HA -0.150 4.189 4.340 -0.001 0.000 0.213 202 L C 2.374 179.125 176.870 -0.198 0.000 1.100 202 L CA 0.856 55.634 54.840 -0.104 0.000 0.765 202 L CB -0.252 41.692 42.059 -0.192 0.000 0.904 202 L HN 0.334 nan 8.230 nan 0.000 0.437 203 K N 1.049 121.228 120.400 -0.370 0.000 2.152 203 K HA -0.219 4.101 4.320 -0.001 0.000 0.206 203 K C 1.723 177.850 176.600 -0.788 0.000 1.048 203 K CA 1.836 57.557 56.287 -0.943 0.000 0.933 203 K CB 0.104 32.188 32.500 -0.694 0.000 0.721 203 K HN 0.563 nan 8.250 nan 0.000 0.447 204 E N -0.587 119.404 120.200 -0.349 0.000 2.501 204 E HA 0.008 4.358 4.350 -0.001 0.000 0.201 204 E C 1.160 177.725 176.600 -0.059 0.000 1.016 204 E CA -0.136 56.151 56.400 -0.188 0.000 0.920 204 E CB 0.428 30.052 29.700 -0.127 0.000 1.023 204 E HN 0.141 nan 8.360 nan 0.000 0.474 205 I N 0.648 121.197 120.570 -0.034 0.000 2.962 205 I HA 0.135 4.304 4.170 -0.001 0.000 0.246 205 I C 0.954 177.142 176.117 0.118 0.000 1.091 205 I CA 0.325 61.650 61.300 0.043 0.000 1.469 205 I CB -0.450 37.568 38.000 0.031 0.000 1.324 205 I HN 0.114 nan 8.210 nan 0.000 0.461 206 L N -0.782 120.543 121.223 0.169 0.000 2.298 206 L HA 0.613 4.952 4.340 -0.001 0.000 0.268 206 L C -2.547 174.578 176.870 0.424 0.000 1.010 206 L CA -1.866 53.115 54.840 0.236 0.000 0.812 206 L CB -0.670 41.491 42.059 0.170 0.000 1.331 206 L HN -0.156 nan 8.230 nan 0.000 0.450 207 P HA 0.151 nan 4.420 nan 0.000 0.274 207 P C -0.023 177.264 177.300 -0.022 0.000 1.260 207 P CA -0.353 62.880 63.100 0.221 0.000 0.793 207 P CB 0.440 32.226 31.700 0.143 0.000 1.048 208 E N -0.922 118.967 120.200 -0.518 0.000 2.265 208 E HA -0.133 4.216 4.350 -0.001 0.000 0.196 208 E C -0.361 175.975 176.600 -0.439 0.000 0.996 208 E CA 1.158 56.992 56.400 -0.944 0.000 0.832 208 E CB -0.053 29.203 29.700 -0.740 0.000 0.756 208 E HN 0.456 nan 8.360 nan 0.000 0.491 209 W N 0.769 122.029 121.300 -0.066 0.000 2.554 209 W HA 0.349 5.009 4.660 -0.001 0.000 0.324 209 W C -0.716 175.800 176.519 -0.004 0.000 1.018 209 W CA -0.812 56.545 57.345 0.019 0.000 1.243 209 W CB 1.310 30.773 29.460 0.005 0.000 1.345 209 W HN -0.298 nan 8.180 nan 0.000 0.441 210 V N 0.550 120.565 119.914 0.168 0.000 2.823 210 V HA 0.807 4.926 4.120 -0.001 0.000 0.312 210 V C 0.123 176.208 176.094 -0.015 0.000 1.072 210 V CA -1.188 61.145 62.300 0.055 0.000 0.937 210 V CB 1.233 33.048 31.823 -0.012 0.000 1.013 210 V HN 0.476 nan 8.190 nan 0.000 0.430 211 S N 2.235 117.876 115.700 -0.098 0.000 2.632 211 S HA 0.798 5.267 4.470 -0.001 0.000 0.267 211 S C -0.019 174.338 174.600 -0.404 0.000 1.276 211 S CA -0.106 57.983 58.200 -0.185 0.000 0.998 211 S CB 1.394 64.479 63.200 -0.191 0.000 0.953 211 S HN 2.160 nan 8.310 nan 0.000 0.547 212 V N -1.583 118.067 119.914 -0.440 0.000 2.577 212 V HA 0.997 5.116 4.120 -0.001 0.000 0.303 212 V C 0.116 175.840 176.094 -0.617 0.000 1.042 212 V CA 0.184 62.065 62.300 -0.699 0.000 0.872 212 V CB 0.872 32.241 31.823 -0.757 0.000 0.998 212 V HN 1.422 nan 8.190 nan 0.000 0.423 213 G N 3.054 111.152 108.800 -1.170 0.000 2.428 213 G HA2 0.640 4.600 3.960 -0.001 0.000 0.305 213 G HA3 0.640 4.600 3.960 -0.001 0.000 0.305 213 G C -1.860 172.266 174.900 -1.290 0.000 1.260 213 G CA -0.720 43.703 45.100 -1.129 0.000 0.853 213 G HN 0.694 nan 8.290 nan 0.000 0.480 214 F N 0.354 119.994 119.950 -0.516 0.000 2.575 214 F HA 0.803 5.329 4.527 -0.000 0.000 0.330 214 F C 0.608 176.393 175.800 -0.024 0.000 1.056 214 F CA -0.426 57.394 58.000 -0.300 0.000 0.964 214 F CB 2.675 41.383 39.000 -0.486 0.000 1.258 214 F HN 0.621 nan 8.300 nan 0.000 0.484 215 S N 0.264 116.076 115.700 0.187 0.000 2.536 215 S HA 0.863 5.332 4.470 -0.001 0.000 0.271 215 S C -1.025 173.585 174.600 0.017 0.000 1.134 215 S CA -0.499 57.743 58.200 0.070 0.000 0.897 215 S CB 1.651 64.808 63.200 -0.072 0.000 1.094 215 S HN 1.096 nan 8.310 nan 0.000 0.473 216 G N 0.683 109.496 108.800 0.021 0.000 2.605 216 G HA2 0.786 4.746 3.960 -0.001 0.000 0.296 216 G HA3 0.786 4.746 3.960 -0.001 0.000 0.296 216 G C -1.166 173.766 174.900 0.052 0.000 1.304 216 G CA -0.792 44.307 45.100 -0.002 0.000 0.941 216 G HN 0.995 nan 8.290 nan 0.000 0.475 217 S N -1.635 114.084 115.700 0.031 0.000 2.578 217 S HA 0.814 5.284 4.470 -0.001 0.000 0.272 217 S C -0.999 173.690 174.600 0.148 0.000 1.145 217 S CA -0.304 57.949 58.200 0.087 0.000 0.835 217 S CB 2.033 65.269 63.200 0.061 0.000 1.104 217 S HN 1.027 nan 8.310 nan 0.000 0.458 218 T N 1.116 115.773 114.554 0.171 0.000 2.749 218 T HA 0.608 4.958 4.350 -0.001 0.000 0.310 218 T C -2.255 172.575 174.700 0.217 0.000 1.496 218 T CA -0.324 61.911 62.100 0.224 0.000 1.006 218 T CB 1.093 70.112 68.868 0.251 0.000 1.457 218 T HN 0.522 nan 8.240 nan 0.000 0.497 219 Y N 1.716 122.060 120.300 0.074 0.000 2.549 219 Y HA 0.706 5.256 4.550 -0.001 0.000 0.339 219 Y C 0.205 176.133 175.900 0.046 0.000 1.053 219 Y CA -1.218 56.913 58.100 0.052 0.000 1.105 219 Y CB 1.286 39.771 38.460 0.042 0.000 1.258 219 Y HN 0.779 nan 8.280 nan 0.000 0.478 220 I N 3.984 124.199 120.570 -0.591 0.000 2.775 220 I HA 0.116 4.285 4.170 -0.001 0.000 0.290 220 I C 1.082 177.125 176.117 -0.123 0.000 1.203 220 I CA 1.822 62.911 61.300 -0.352 0.000 1.433 220 I CB 0.127 37.853 38.000 -0.458 0.000 1.354 220 I HN 1.010 nan 8.210 nan 0.000 0.579 221 G N 6.553 115.325 108.800 -0.045 0.000 2.189 221 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.267 221 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.267 221 G C 0.777 175.703 174.900 0.044 0.000 0.975 221 G CA 0.708 45.812 45.100 0.007 0.000 0.644 221 G HN 0.748 nan 8.290 nan 0.000 0.537 222 R N -0.438 120.106 120.500 0.073 0.000 2.549 222 R HA 0.181 4.520 4.340 -0.001 0.000 0.399 222 R C 0.518 176.876 176.300 0.097 0.000 0.964 222 R CA -0.407 55.749 56.100 0.093 0.000 1.173 222 R CB 0.477 30.870 30.300 0.155 0.000 1.535 222 R HN 0.497 nan 8.270 nan 0.000 0.551 223 Q N 1.401 121.244 119.800 0.072 0.000 2.310 223 Q HA 0.219 4.559 4.340 -0.001 0.000 0.315 223 Q C -0.369 175.676 176.000 0.075 0.000 1.081 223 Q CA 0.631 56.481 55.803 0.079 0.000 0.981 223 Q CB 0.774 29.535 28.738 0.040 0.000 1.184 223 Q HN 0.246 nan 8.270 nan 0.000 0.389 224 A N 1.797 124.681 122.820 0.106 0.000 2.566 224 A HA 0.534 4.853 4.320 -0.001 0.000 0.297 224 A C -0.527 177.019 177.584 -0.063 0.000 1.059 224 A CA -0.809 51.253 52.037 0.041 0.000 0.691 224 A CB 1.530 20.603 19.000 0.121 0.000 1.282 224 A HN 0.654 nan 8.150 nan 0.000 0.401 225 T N -0.357 114.121 114.554 -0.126 0.000 2.907 225 T HA 0.700 5.050 4.350 -0.001 0.000 0.284 225 T C -0.511 173.967 174.700 -0.370 0.000 1.004 225 T CA -0.302 61.725 62.100 -0.122 0.000 1.063 225 T CB 0.701 69.525 68.868 -0.075 0.000 0.992 225 T HN 0.611 nan 8.240 nan 0.000 0.483 226 H N 0.443 119.474 119.070 -0.065 0.000 2.505 226 H HA 0.580 5.136 4.556 -0.000 0.000 0.338 226 H C -0.435 174.736 175.328 -0.262 0.000 1.057 226 H CA -0.707 55.281 56.048 -0.101 0.000 1.202 226 H CB 1.185 30.945 29.762 -0.004 0.000 1.466 226 H HN 0.686 nan 8.280 nan 0.000 0.499 227 E N 2.122 122.073 120.200 -0.414 0.000 2.234 227 E HA 0.408 4.757 4.350 -0.001 0.000 0.266 227 E C -0.868 175.578 176.600 -0.258 0.000 0.877 227 E CA -0.974 55.112 56.400 -0.523 0.000 0.758 227 E CB 2.941 32.049 29.700 -0.986 0.000 1.170 227 E HN 0.211 nan 8.360 nan 0.000 0.415 228 V N 4.472 124.270 119.914 -0.193 0.000 2.432 228 V HA 0.121 4.241 4.120 -0.001 0.000 0.275 228 V C 0.953 177.221 176.094 0.291 0.000 1.043 228 V CA -0.091 62.174 62.300 -0.059 0.000 0.925 228 V CB 1.022 32.511 31.823 -0.556 0.000 0.985 228 V HN 0.740 nan 8.190 nan 0.000 0.466 229 L N 3.562 125.068 121.223 0.473 0.000 2.202 229 L HA 0.189 4.528 4.340 -0.001 0.000 0.205 229 L C 0.660 177.859 176.870 0.549 0.000 1.083 229 L CA 0.664 55.807 54.840 0.505 0.000 0.790 229 L CB 0.005 42.275 42.059 0.351 0.000 0.942 229 L HN 0.931 nan 8.230 nan 0.000 0.452 230 N N -2.750 116.284 118.700 0.556 0.000 2.825 230 N HA 0.348 5.088 4.740 -0.001 0.000 0.253 230 N C -1.851 174.099 175.510 0.733 0.000 1.426 230 N CA -0.728 52.611 53.050 0.482 0.000 0.851 230 N CB 0.995 39.677 38.487 0.325 0.000 1.470 230 N HN -0.033 nan 8.380 nan 0.000 0.517 231 W N 0.961 122.569 121.300 0.513 0.000 3.615 231 W HA 0.533 5.192 4.660 -0.001 0.000 0.319 231 W C -2.371 174.500 176.519 0.587 0.000 1.172 231 W CA -1.200 56.529 57.345 0.640 0.000 1.240 231 W CB 0.606 30.546 29.460 0.802 0.000 1.313 231 W HN 0.622 nan 8.180 nan 0.000 0.487 232 Y N 6.901 127.530 120.300 0.548 0.000 2.509 232 Y HA 0.811 5.360 4.550 -0.000 0.000 0.341 232 Y C -1.938 173.942 175.900 -0.033 0.000 1.038 232 Y CA -1.911 56.253 58.100 0.107 0.000 1.089 232 Y CB 1.688 40.218 38.460 0.117 0.000 1.241 232 Y HN 0.290 nan 8.280 nan 0.000 0.468 233 F N 3.685 122.697 119.950 -1.563 0.000 2.652 233 F HA 0.465 4.991 4.527 -0.001 0.000 0.320 233 F C -1.598 173.393 175.800 -1.348 0.000 1.115 233 F CA -0.175 57.039 58.000 -1.309 0.000 1.053 233 F CB 1.435 39.617 39.000 -1.363 0.000 1.297 233 F HN 0.646 nan 8.300 nan 0.000 0.471 234 T N 3.499 117.158 114.554 -1.491 0.000 2.916 234 T HA 0.798 5.148 4.350 -0.001 0.000 0.305 234 T C -1.643 172.561 174.700 -0.826 0.000 1.119 234 T CA -0.102 61.455 62.100 -0.904 0.000 1.008 234 T CB 1.440 70.018 68.868 -0.483 0.000 1.129 234 T HN 1.049 nan 8.240 nan 0.000 0.480 235 S N 1.911 117.352 115.700 -0.432 0.000 2.536 235 S HA 0.805 5.274 4.470 -0.001 0.000 0.271 235 S C -0.727 173.812 174.600 -0.102 0.000 1.134 235 S CA -0.750 57.313 58.200 -0.228 0.000 0.897 235 S CB 1.856 64.973 63.200 -0.139 0.000 1.094 235 S HN 0.943 nan 8.310 nan 0.000 0.473 236 T N 0.351 114.846 114.554 -0.098 0.000 2.821 236 T HA 0.646 4.995 4.350 -0.001 0.000 0.306 236 T C -1.053 173.585 174.700 -0.103 0.000 1.313 236 T CA -0.551 61.532 62.100 -0.028 0.000 1.012 236 T CB 0.943 69.817 68.868 0.009 0.000 1.298 236 T HN 0.488 nan 8.240 nan 0.000 0.502 237 F N 1.043 121.000 119.950 0.011 0.000 2.678 237 F HA 0.480 5.007 4.527 -0.000 0.000 0.291 237 F C 1.110 176.913 175.800 0.005 0.000 1.123 237 F CA -0.225 57.782 58.000 0.010 0.000 1.395 237 F CB 0.632 39.636 39.000 0.007 0.000 1.121 237 F HN 0.362 nan 8.300 nan 0.000 0.592 238 I N 1.626 122.309 120.570 0.189 0.000 2.234 238 I HA 0.167 4.337 4.170 -0.001 0.000 0.287 238 I C 0.469 176.616 176.117 0.051 0.000 1.131 238 I CA -0.251 61.110 61.300 0.102 0.000 1.335 238 I CB -1.894 36.157 38.000 0.086 0.000 1.511 238 I HN 0.131 nan 8.210 nan 0.000 0.588 239 N N 0.000 118.716 118.700 0.027 0.000 1.763 239 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 239 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 239 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667