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 3g9x_1_A DATA FIRST_RESID 4 DATA SEQUENCE IGTGFPFDPH YVEVLGERMH YVDVGPRDGT PVLFLHGNPT SSYLWRNIIP DATA SEQUENCE HVAPSHRCIA PDLIGMGKSD KPDLDYFFDD HVRYLDAFIE ALGLEEVVLV DATA SEQUENCE IHDWGSALGF HWAKRNPERV KGIACMEFIR PFPTWDEWPE FARETFQAFR DATA SEQUENCE TADVGRELII DQNAFIEGAL PKCVVRPLTE VEMDHYREPF LKPVDREPLW DATA SEQUENCE RFPNELPIAG EPANIVALVE AYMNWLHQSP VPKLLFWGTP GVLIPPAEAA DATA SEQUENCE RLAESLPNCK TVDIGPGLHY LQEDNPDLIG SEIARWLPAL HHHH 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.119 176.117 0.004 0.000 1.063 4 I CA 0.000 61.304 61.300 0.007 0.000 1.566 4 I CB 0.000 38.004 38.000 0.007 0.000 1.214 5 G N 2.178 110.972 108.800 -0.010 0.000 2.441 5 G HA2 0.391 4.514 3.960 0.270 0.000 0.243 5 G HA3 0.391 4.514 3.960 0.270 0.000 0.243 5 G C 0.863 175.749 174.900 -0.023 0.000 1.281 5 G CA 0.505 45.596 45.100 -0.016 0.000 0.854 5 G HN 0.765 nan 8.290 nan 0.000 0.560 6 T N -0.450 114.113 114.554 0.016 0.000 3.001 6 T HA 0.315 4.827 4.350 0.270 0.000 0.251 6 T C 1.233 175.982 174.700 0.083 0.000 1.040 6 T CA 0.487 62.630 62.100 0.071 0.000 0.985 6 T CB 0.320 69.264 68.868 0.128 0.000 1.011 6 T HN 0.693 nan 8.240 nan 0.000 0.509 7 G N 0.652 109.483 108.800 0.051 0.000 2.562 7 G HA2 0.500 4.622 3.960 0.270 0.000 0.275 7 G HA3 0.500 4.622 3.960 0.270 0.000 0.275 7 G C -1.291 173.671 174.900 0.103 0.000 1.196 7 G CA -0.820 44.332 45.100 0.088 0.000 0.908 7 G HN 0.309 nan 8.290 nan 0.000 0.524 8 F N 1.881 121.822 119.950 -0.015 0.000 2.550 8 F HA 0.423 5.109 4.527 0.264 0.000 0.348 8 F C -1.826 173.939 175.800 -0.059 0.000 1.219 8 F CA -2.523 55.511 58.000 0.055 0.000 1.203 8 F CB 2.049 41.163 39.000 0.191 0.000 1.436 8 F HN 0.209 nan 8.300 nan 0.000 0.541 9 P HA 0.238 nan 4.420 nan 0.000 0.212 9 P C -1.314 175.337 177.300 -1.080 0.000 1.816 9 P CA 0.144 62.857 63.100 -0.646 0.000 0.944 9 P CB -0.472 30.890 31.700 -0.564 0.000 1.896 10 F N -0.039 119.686 119.950 -0.375 0.000 2.518 10 F HA 0.278 4.975 4.527 0.282 0.000 0.323 10 F C 0.576 176.320 175.800 -0.095 0.000 1.129 10 F CA -0.963 56.848 58.000 -0.316 0.000 0.920 10 F CB 1.272 39.914 39.000 -0.596 0.000 1.160 10 F HN -0.155 nan 8.300 nan 0.000 0.440 11 D N 4.580 125.032 120.400 0.087 0.000 2.414 11 D HA 0.139 4.941 4.640 0.270 0.000 0.242 11 D C -2.262 174.003 176.300 -0.057 0.000 1.129 11 D CA -0.926 53.074 54.000 -0.001 0.000 0.885 11 D CB 0.565 41.315 40.800 -0.084 0.000 1.198 11 D HN 0.154 nan 8.370 nan 0.000 0.437 12 P HA 0.145 nan 4.420 nan 0.000 0.279 12 P C -0.656 176.222 177.300 -0.703 0.000 1.239 12 P CA -0.056 62.962 63.100 -0.136 0.000 0.789 12 P CB 1.026 32.720 31.700 -0.010 0.000 0.933 13 H N 1.574 120.237 119.070 -0.679 0.000 2.690 13 H HA 0.429 5.146 4.556 0.268 0.000 0.368 13 H C -0.737 174.056 175.328 -0.891 0.000 1.150 13 H CA -0.183 55.388 56.048 -0.795 0.000 1.174 13 H CB 1.585 30.602 29.762 -1.243 0.000 1.684 13 H HN 0.419 nan 8.280 nan 0.000 0.538 14 Y N -0.075 120.293 120.300 0.114 0.000 2.477 14 Y HA 0.398 5.110 4.550 0.271 0.000 0.347 14 Y C -0.363 175.797 175.900 0.432 0.000 0.981 14 Y CA -0.814 57.478 58.100 0.319 0.000 1.033 14 Y CB 2.450 41.038 38.460 0.214 0.000 1.245 14 Y HN 0.321 nan 8.280 nan 0.000 0.455 15 V N 2.497 122.783 119.914 0.619 0.000 2.760 15 V HA 0.482 4.764 4.120 0.270 0.000 0.309 15 V C -1.220 175.069 176.094 0.325 0.000 1.077 15 V CA -0.689 61.849 62.300 0.397 0.000 0.910 15 V CB 2.032 34.008 31.823 0.254 0.000 1.008 15 V HN 0.867 nan 8.190 nan 0.000 0.424 16 E N 4.595 124.931 120.200 0.226 0.000 2.146 16 E HA 0.618 5.130 4.350 0.270 0.000 0.282 16 E C -1.600 175.098 176.600 0.163 0.000 0.989 16 E CA -0.427 56.090 56.400 0.195 0.000 0.799 16 E CB 1.668 31.455 29.700 0.145 0.000 1.088 16 E HN 0.555 nan 8.360 nan 0.000 0.397 17 V N 6.942 126.976 119.914 0.201 0.000 2.407 17 V HA 0.193 4.475 4.120 0.270 0.000 0.291 17 V C 0.291 176.463 176.094 0.130 0.000 1.018 17 V CA -0.723 61.677 62.300 0.167 0.000 0.842 17 V CB 1.139 33.135 31.823 0.287 0.000 0.996 17 V HN 0.918 nan 8.190 nan 0.000 0.426 18 L N 4.968 126.190 121.223 -0.002 0.000 3.678 18 L HA -0.267 4.235 4.340 0.270 0.000 0.425 18 L C 1.384 178.320 176.870 0.110 0.000 1.240 18 L CA 0.708 55.509 54.840 -0.064 0.000 0.876 18 L CB -1.749 40.031 42.059 -0.464 0.000 1.766 18 L HN 1.171 nan 8.230 nan 0.000 0.917 19 G N -1.795 107.073 108.800 0.113 0.000 2.179 19 G HA2 -0.234 3.888 3.960 0.270 0.000 0.260 19 G HA3 -0.234 3.888 3.960 0.270 0.000 0.260 19 G C 0.123 175.111 174.900 0.147 0.000 0.977 19 G CA 0.634 45.804 45.100 0.116 0.000 0.641 19 G HN 0.478 nan 8.290 nan 0.000 0.533 20 E N -0.295 120.034 120.200 0.214 0.000 2.340 20 E HA 0.477 4.989 4.350 0.270 0.000 0.273 20 E C -0.054 176.683 176.600 0.229 0.000 0.891 20 E CA -0.892 55.629 56.400 0.202 0.000 0.757 20 E CB 1.323 31.148 29.700 0.209 0.000 1.231 20 E HN 0.423 nan 8.360 nan 0.000 0.439 21 R N 1.343 121.960 120.500 0.195 0.000 2.357 21 R HA 0.491 4.993 4.340 0.270 0.000 0.296 21 R C 0.174 176.674 176.300 0.334 0.000 1.052 21 R CA -0.124 56.134 56.100 0.263 0.000 0.988 21 R CB 0.839 31.259 30.300 0.200 0.000 1.025 21 R HN 0.305 nan 8.270 nan 0.000 0.469 22 M N 2.547 122.407 119.600 0.432 0.000 2.294 22 M HA 0.218 4.860 4.480 0.270 0.000 0.335 22 M C -0.205 176.443 176.300 0.581 0.000 1.079 22 M CA -0.597 54.968 55.300 0.443 0.000 0.982 22 M CB 1.724 34.566 32.600 0.402 0.000 1.651 22 M HN 0.529 nan 8.290 nan 0.000 0.437 23 H N 3.828 123.131 119.070 0.388 0.000 2.511 23 H HA 0.429 5.144 4.556 0.265 0.000 0.346 23 H C -1.865 173.654 175.328 0.318 0.000 1.128 23 H CA -0.031 56.142 56.048 0.208 0.000 1.342 23 H CB 0.909 30.737 29.762 0.111 0.000 1.470 23 H HN 0.697 nan 8.280 nan 0.000 0.546 24 Y N 0.861 120.740 120.300 -0.702 0.000 2.581 24 Y HA 0.390 5.099 4.550 0.265 0.000 0.337 24 Y C -1.742 173.930 175.900 -0.380 0.000 1.108 24 Y CA -1.253 56.617 58.100 -0.384 0.000 1.033 24 Y CB 0.046 38.557 38.460 0.085 0.000 1.318 24 Y HN 0.229 nan 8.280 nan 0.000 0.459 25 V N 2.619 122.484 119.914 -0.081 0.000 2.614 25 V HA 0.328 4.610 4.120 0.270 0.000 0.291 25 V C -0.696 175.409 176.094 0.018 0.000 1.049 25 V CA 0.261 62.533 62.300 -0.048 0.000 1.038 25 V CB 1.122 32.825 31.823 -0.201 0.000 0.980 25 V HN 0.787 nan 8.190 nan 0.000 0.481 26 D N 3.177 123.524 120.400 -0.089 0.000 2.375 26 D HA 0.485 5.287 4.640 0.270 0.000 0.241 26 D C -0.874 175.364 176.300 -0.102 0.000 1.361 26 D CA -0.117 53.796 54.000 -0.145 0.000 0.995 26 D CB 1.726 42.302 40.800 -0.373 0.000 1.312 26 D HN 0.460 nan 8.370 nan 0.000 0.576 27 V N 0.289 120.196 119.914 -0.012 0.000 3.102 27 V HA 1.082 5.364 4.120 0.270 0.000 0.312 27 V C 0.524 176.640 176.094 0.038 0.000 1.135 27 V CA 0.017 62.340 62.300 0.039 0.000 1.022 27 V CB 1.217 33.099 31.823 0.098 0.000 1.056 27 V HN 0.864 nan 8.190 nan 0.000 0.436 28 G N 1.276 110.101 108.800 0.042 0.000 2.712 28 G HA2 0.036 4.158 3.960 0.270 0.000 0.683 28 G HA3 0.036 4.158 3.960 0.270 0.000 0.683 28 G C -2.960 171.951 174.900 0.018 0.000 1.320 28 G CA -0.310 44.814 45.100 0.039 0.000 0.847 28 G HN 1.033 nan 8.290 nan 0.000 0.553 29 P HA 0.367 nan 4.420 nan 0.000 0.272 29 P C 0.191 177.483 177.300 -0.013 0.000 1.223 29 P CA -0.101 62.990 63.100 -0.015 0.000 0.784 29 P CB 0.867 32.541 31.700 -0.044 0.000 0.923 30 R N 0.719 121.211 120.500 -0.012 0.000 2.393 30 R HA 0.060 4.562 4.340 0.270 0.000 0.244 30 R C 0.481 176.775 176.300 -0.011 0.000 0.920 30 R CA 0.320 56.414 56.100 -0.009 0.000 1.076 30 R CB -0.086 30.210 30.300 -0.005 0.000 1.119 30 R HN 0.490 nan 8.270 nan 0.000 0.524 31 D N -1.430 118.957 120.400 -0.021 0.000 2.427 31 D HA 0.157 4.959 4.640 0.270 0.000 0.224 31 D C 0.647 176.936 176.300 -0.017 0.000 1.157 31 D CA -0.076 53.913 54.000 -0.018 0.000 0.828 31 D CB 0.472 41.258 40.800 -0.023 0.000 0.974 31 D HN 0.137 nan 8.370 nan 0.000 0.498 32 G N -0.989 107.801 108.800 -0.016 0.000 3.183 32 G HA2 0.474 4.597 3.960 0.270 0.000 0.247 32 G HA3 0.474 4.597 3.960 0.270 0.000 0.247 32 G C -0.944 173.982 174.900 0.044 0.000 1.211 32 G CA -0.681 44.420 45.100 0.001 0.000 0.835 32 G HN 0.004 nan 8.290 nan 0.000 0.604 33 T N 3.175 117.784 114.554 0.093 0.000 2.743 33 T HA 0.525 5.037 4.350 0.270 0.000 0.293 33 T C -2.246 172.530 174.700 0.126 0.000 0.945 33 T CA -0.627 61.534 62.100 0.103 0.000 1.030 33 T CB 1.629 70.569 68.868 0.120 0.000 0.912 33 T HN 0.333 nan 8.240 nan 0.000 0.483 34 P HA 0.325 nan 4.420 nan 0.000 0.276 34 P C -0.942 176.365 177.300 0.012 0.000 1.244 34 P CA -0.502 62.633 63.100 0.058 0.000 0.801 34 P CB 0.844 32.554 31.700 0.016 0.000 1.006 35 V N 3.192 123.108 119.914 0.003 0.000 2.347 35 V HA 0.205 4.487 4.120 0.270 0.000 0.280 35 V C 0.285 176.256 176.094 -0.205 0.000 1.021 35 V CA -0.600 61.604 62.300 -0.160 0.000 0.847 35 V CB 0.918 32.626 31.823 -0.193 0.000 0.990 35 V HN 0.395 nan 8.190 nan 0.000 0.444 36 L N 6.503 127.537 121.223 -0.315 0.000 2.265 36 L HA 0.638 5.140 4.340 0.270 0.000 0.289 36 L C -0.946 175.666 176.870 -0.431 0.000 1.033 36 L CA 0.155 54.858 54.840 -0.230 0.000 0.814 36 L CB 0.693 42.624 42.059 -0.213 0.000 1.203 36 L HN 0.429 nan 8.230 nan 0.000 0.423 37 F N 6.056 125.784 119.950 -0.370 0.000 2.404 37 F HA 0.521 5.192 4.527 0.240 0.000 0.354 37 F C -0.260 175.334 175.800 -0.343 0.000 1.122 37 F CA -0.459 57.111 58.000 -0.716 0.000 1.080 37 F CB 1.077 39.328 39.000 -1.248 0.000 1.131 37 F HN 0.220 nan 8.300 nan 0.000 0.471 38 L N 4.634 125.882 121.223 0.041 0.000 2.342 38 L HA 0.386 4.888 4.340 0.270 0.000 0.276 38 L C -0.148 177.093 176.870 0.618 0.000 0.997 38 L CA -1.012 53.980 54.840 0.254 0.000 0.838 38 L CB 1.056 43.149 42.059 0.058 0.000 1.224 38 L HN 0.686 nan 8.230 nan 0.000 0.416 39 H N 1.235 120.727 119.070 0.703 0.000 2.581 39 H HA 0.765 5.502 4.556 0.302 0.000 0.369 39 H C 0.264 175.784 175.328 0.320 0.000 1.351 39 H CA -0.039 56.317 56.048 0.513 0.000 1.434 39 H CB 1.051 31.037 29.762 0.374 0.000 1.558 39 H HN 0.510 nan 8.280 nan 0.000 0.608 40 G N -0.448 108.581 108.800 0.382 0.000 3.264 40 G HA2 0.174 4.296 3.960 0.270 0.000 0.168 40 G HA3 0.174 4.296 3.960 0.270 0.000 0.168 40 G C -0.852 174.207 174.900 0.265 0.000 1.145 40 G CA -0.948 44.253 45.100 0.168 0.000 0.855 40 G HN 0.781 nan 8.290 nan 0.000 0.629 41 N N 1.233 119.979 118.700 0.076 0.000 2.438 41 N HA 0.503 5.405 4.740 0.270 0.000 0.282 41 N C -2.320 173.303 175.510 0.187 0.000 1.037 41 N CA -2.056 50.990 53.050 -0.007 0.000 0.942 41 N CB 2.190 40.501 38.487 -0.294 0.000 1.136 41 N HN 0.077 nan 8.380 nan 0.000 0.481 42 P HA 0.179 nan 4.420 nan 0.000 0.228 42 P C -0.497 176.917 177.300 0.189 0.000 1.873 42 P CA -0.234 62.881 63.100 0.025 0.000 1.033 42 P CB -0.080 31.567 31.700 -0.089 0.000 1.707 43 T N -2.480 112.225 114.554 0.252 0.000 2.898 43 T HA 0.735 5.247 4.350 0.270 0.000 0.283 43 T C 0.385 175.028 174.700 -0.096 0.000 1.059 43 T CA -0.402 61.832 62.100 0.223 0.000 0.958 43 T CB 0.870 69.884 68.868 0.243 0.000 1.594 43 T HN 0.254 nan 8.240 nan 0.000 0.598 44 S N -1.246 114.239 115.700 -0.358 0.000 2.724 44 S HA 0.364 4.996 4.470 0.270 0.000 0.278 44 S C 1.220 175.676 174.600 -0.239 0.000 1.190 44 S CA 0.008 57.748 58.200 -0.766 0.000 0.860 44 S CB 0.541 63.593 63.200 -0.247 0.000 1.206 44 S HN 1.320 nan 8.310 nan 0.000 0.507 45 S N -0.069 115.677 115.700 0.077 0.000 2.465 45 S HA -0.181 4.452 4.470 0.270 0.000 0.241 45 S C 1.479 176.262 174.600 0.305 0.000 1.000 45 S CA 1.340 59.759 58.200 0.365 0.000 0.964 45 S CB -1.172 62.286 63.200 0.430 0.000 0.763 45 S HN 0.797 nan 8.310 nan 0.000 0.512 46 Y N 1.954 122.183 120.300 -0.118 0.000 2.241 46 Y HA -0.108 4.598 4.550 0.260 0.000 0.286 46 Y C 2.046 177.917 175.900 -0.048 0.000 1.166 46 Y CA 1.346 59.327 58.100 -0.199 0.000 1.203 46 Y CB -0.519 37.595 38.460 -0.576 0.000 0.977 46 Y HN 0.345 nan 8.280 nan 0.000 0.529 47 L N -0.955 120.247 121.223 -0.035 0.000 2.187 47 L HA -0.178 4.325 4.340 0.270 0.000 0.213 47 L C 1.206 177.860 176.870 -0.359 0.000 1.100 47 L CA 1.763 56.485 54.840 -0.196 0.000 0.765 47 L CB -0.700 41.175 42.059 -0.308 0.000 0.904 47 L HN 0.357 nan 8.230 nan 0.000 0.437 48 W N -0.234 121.059 121.300 -0.011 0.000 3.278 48 W HA 0.146 4.883 4.660 0.129 0.000 0.308 48 W C 2.252 178.654 176.519 -0.196 0.000 1.253 48 W CA -0.023 57.248 57.345 -0.124 0.000 1.759 48 W CB -0.069 29.250 29.460 -0.234 0.000 1.093 48 W HN 0.110 nan 8.180 nan 0.000 0.648 49 R N 0.573 121.090 120.500 0.029 0.000 2.127 49 R HA -0.125 4.377 4.340 0.270 0.000 0.238 49 R C 0.951 177.305 176.300 0.090 0.000 1.134 49 R CA 1.542 57.695 56.100 0.088 0.000 0.975 49 R CB -0.647 29.683 30.300 0.050 0.000 0.865 49 R HN 0.134 nan 8.270 nan 0.000 0.447 50 N N 0.097 118.812 118.700 0.025 0.000 2.280 50 N HA 0.158 5.060 4.740 0.270 0.000 0.192 50 N C 1.408 177.004 175.510 0.144 0.000 1.109 50 N CA 0.372 53.458 53.050 0.059 0.000 0.855 50 N CB 0.480 38.974 38.487 0.013 0.000 0.974 50 N HN 0.323 nan 8.380 nan 0.000 0.482 51 I N 0.213 120.861 120.570 0.130 0.000 2.729 51 I HA 0.038 4.370 4.170 0.270 0.000 0.256 51 I C 1.892 178.093 176.117 0.139 0.000 1.115 51 I CA 0.252 61.657 61.300 0.175 0.000 1.446 51 I CB 0.167 38.307 38.000 0.233 0.000 1.176 51 I HN -0.096 nan 8.210 nan 0.000 0.446 52 I N 1.657 122.172 120.570 -0.093 0.000 2.185 52 I HA -0.251 4.081 4.170 0.270 0.000 0.246 52 I C -0.599 175.536 176.117 0.030 0.000 1.088 52 I CA 1.909 63.078 61.300 -0.218 0.000 1.347 52 I CB -1.487 36.198 38.000 -0.524 0.000 1.041 52 I HN 0.173 nan 8.210 nan 0.000 0.415 53 P HA -0.149 nan 4.420 nan 0.000 0.222 53 P C 1.342 178.626 177.300 -0.027 0.000 1.147 53 P CA 1.397 64.517 63.100 0.034 0.000 0.790 53 P CB -0.196 31.489 31.700 -0.025 0.000 0.780 54 H N -1.562 117.546 119.070 0.064 0.000 2.470 54 H HA 0.046 4.764 4.556 0.269 0.000 0.289 54 H C 1.644 177.036 175.328 0.107 0.000 1.033 54 H CA 1.058 57.153 56.048 0.078 0.000 1.331 54 H CB -0.027 29.783 29.762 0.079 0.000 1.414 54 H HN 0.043 nan 8.280 nan 0.000 0.545 55 V N 0.453 120.514 119.914 0.245 0.000 2.795 55 V HA 0.011 4.293 4.120 0.270 0.000 0.243 55 V C 2.725 178.945 176.094 0.210 0.000 1.069 55 V CA 0.976 63.419 62.300 0.239 0.000 1.089 55 V CB -0.544 31.465 31.823 0.309 0.000 0.756 55 V HN 0.348 nan 8.190 nan 0.000 0.471 56 A N 0.971 123.883 122.820 0.154 0.000 1.997 56 A HA -0.171 4.311 4.320 0.270 0.000 0.221 56 A C 0.436 178.080 177.584 0.099 0.000 1.172 56 A CA 2.224 54.333 52.037 0.120 0.000 0.645 56 A CB -1.848 17.206 19.000 0.091 0.000 0.813 56 A HN 0.530 nan 8.150 nan 0.000 0.454 57 P HA -0.128 nan 4.420 nan 0.000 0.218 57 P C 1.629 178.963 177.300 0.057 0.000 1.148 57 P CA 1.986 65.121 63.100 0.060 0.000 0.822 57 P CB -0.023 31.708 31.700 0.053 0.000 0.784 58 S N -4.047 111.721 115.700 0.113 0.000 2.506 58 S HA 0.127 4.759 4.470 0.270 0.000 0.219 58 S C 0.396 174.930 174.600 -0.110 0.000 1.031 58 S CA -0.142 58.095 58.200 0.062 0.000 0.911 58 S CB -0.397 62.932 63.200 0.215 0.000 0.812 58 S HN 0.118 nan 8.310 nan 0.000 0.497 59 H N 0.632 119.729 119.070 0.045 0.000 2.930 59 H HA 0.556 5.275 4.556 0.272 0.000 0.371 59 H C -0.645 174.716 175.328 0.055 0.000 1.169 59 H CA -0.785 55.289 56.048 0.044 0.000 1.157 59 H CB 1.312 31.107 29.762 0.055 0.000 1.789 59 H HN 0.127 nan 8.280 nan 0.000 0.547 60 R N 1.487 122.070 120.500 0.137 0.000 2.570 60 R HA 0.227 4.729 4.340 0.270 0.000 0.277 60 R C -1.019 175.375 176.300 0.157 0.000 1.039 60 R CA 0.190 56.353 56.100 0.106 0.000 1.065 60 R CB 0.045 30.382 30.300 0.061 0.000 0.964 60 R HN 0.579 nan 8.270 nan 0.000 0.428 61 C N 6.459 125.842 119.300 0.139 0.000 2.319 61 C HA 0.511 5.133 4.460 0.270 0.000 0.323 61 C C -0.210 174.853 174.990 0.122 0.000 1.277 61 C CA -0.756 58.386 59.018 0.206 0.000 1.517 61 C CB 0.209 28.000 27.740 0.084 0.000 2.206 61 C HN 0.717 nan 8.230 nan 0.000 0.486 62 I N 3.157 123.844 120.570 0.195 0.000 2.418 62 I HA 0.584 4.916 4.170 0.270 0.000 0.287 62 I C 0.171 176.411 176.117 0.204 0.000 1.008 62 I CA -0.122 61.288 61.300 0.183 0.000 1.104 62 I CB 1.378 39.468 38.000 0.150 0.000 1.264 62 I HN 0.739 nan 8.210 nan 0.000 0.438 63 A N 8.773 131.690 122.820 0.163 0.000 2.646 63 A HA 0.667 5.149 4.320 0.270 0.000 0.312 63 A C -2.754 174.938 177.584 0.180 0.000 1.245 63 A CA -1.398 50.725 52.037 0.144 0.000 0.755 63 A CB 0.481 19.503 19.000 0.038 0.000 1.132 63 A HN 0.333 nan 8.150 nan 0.000 0.458 64 P HA 0.313 nan 4.420 nan 0.000 0.277 64 P C -1.071 176.344 177.300 0.193 0.000 1.240 64 P CA -0.107 62.943 63.100 -0.084 0.000 0.798 64 P CB 1.145 32.365 31.700 -0.800 0.000 0.979 65 D N 1.768 122.317 120.400 0.249 0.000 2.280 65 D HA 0.257 5.060 4.640 0.270 0.000 0.243 65 D C 0.632 177.140 176.300 0.347 0.000 1.129 65 D CA -0.202 54.047 54.000 0.415 0.000 0.848 65 D CB 0.468 41.474 40.800 0.343 0.000 1.107 65 D HN 0.234 nan 8.370 nan 0.000 0.471 66 L N 1.877 123.395 121.223 0.493 0.000 2.499 66 L HA -0.011 4.491 4.340 0.270 0.000 0.281 66 L C 0.994 178.060 176.870 0.327 0.000 1.234 66 L CA -0.453 54.572 54.840 0.309 0.000 0.839 66 L CB 0.164 42.375 42.059 0.254 0.000 1.104 66 L HN 0.316 nan 8.230 nan 0.000 0.500 67 I N 1.826 122.563 120.570 0.278 0.000 2.775 67 I HA 0.093 4.426 4.170 0.270 0.000 0.290 67 I C 1.171 177.440 176.117 0.253 0.000 1.203 67 I CA 1.541 62.909 61.300 0.113 0.000 1.433 67 I CB 0.545 38.348 38.000 -0.328 0.000 1.354 67 I HN 0.761 nan 8.210 nan 0.000 0.579 68 G N 5.786 114.692 108.800 0.175 0.000 2.184 68 G HA2 -0.201 3.921 3.960 0.270 0.000 0.264 68 G HA3 -0.201 3.921 3.960 0.270 0.000 0.264 68 G C 0.176 175.110 174.900 0.057 0.000 0.975 68 G CA 0.568 45.697 45.100 0.047 0.000 0.642 68 G HN 0.537 nan 8.290 nan 0.000 0.536 69 M N -0.689 119.004 119.600 0.155 0.000 2.658 69 M HA 0.648 5.290 4.480 0.270 0.000 0.295 69 M C 1.221 177.557 176.300 0.060 0.000 1.248 69 M CA 0.112 55.523 55.300 0.185 0.000 0.843 69 M CB 0.898 33.748 32.600 0.416 0.000 1.749 69 M HN 1.488 nan 8.290 nan 0.000 0.464 70 G N 2.160 110.915 108.800 -0.075 0.000 2.596 70 G HA2 -0.310 3.812 3.960 0.270 0.000 0.295 70 G HA3 -0.310 3.812 3.960 0.270 0.000 0.295 70 G C 0.230 175.053 174.900 -0.128 0.000 1.240 70 G CA 0.567 45.603 45.100 -0.106 0.000 0.985 70 G HN 0.773 nan 8.290 nan 0.000 0.555 71 K N 0.760 121.116 120.400 -0.074 0.000 2.417 71 K HA 0.354 4.836 4.320 0.270 0.000 0.196 71 K C 1.038 177.725 176.600 0.144 0.000 1.023 71 K CA 0.382 56.629 56.287 -0.067 0.000 1.122 71 K CB 0.342 32.640 32.500 -0.337 0.000 0.850 71 K HN 0.304 nan 8.250 nan 0.000 0.521 72 S N 1.572 117.381 115.700 0.183 0.000 2.593 72 S HA 0.041 4.673 4.470 0.270 0.000 0.269 72 S C 0.117 174.795 174.600 0.130 0.000 1.334 72 S CA -0.524 57.810 58.200 0.224 0.000 1.015 72 S CB 0.615 63.950 63.200 0.225 0.000 0.912 72 S HN 0.123 nan 8.310 nan 0.000 0.541 73 D N 1.292 121.771 120.400 0.132 0.000 2.354 73 D HA 0.154 4.956 4.640 0.270 0.000 0.238 73 D C 0.020 176.360 176.300 0.066 0.000 1.250 73 D CA 0.379 54.425 54.000 0.077 0.000 0.911 73 D CB 0.353 41.200 40.800 0.078 0.000 1.163 73 D HN 0.351 nan 8.370 nan 0.000 0.456 74 K N 1.486 121.922 120.400 0.060 0.000 2.800 74 K HA 0.255 4.737 4.320 0.270 0.000 0.185 74 K C -2.278 174.383 176.600 0.102 0.000 1.082 74 K CA -1.302 55.045 56.287 0.100 0.000 0.978 74 K CB 1.424 33.961 32.500 0.061 0.000 1.364 74 K HN 0.278 nan 8.250 nan 0.000 0.592 75 P HA -0.062 nan 4.420 nan 0.000 0.269 75 P C -0.421 176.894 177.300 0.025 0.000 1.217 75 P CA -0.028 63.075 63.100 0.006 0.000 0.783 75 P CB 0.698 32.349 31.700 -0.082 0.000 0.898 76 D N 1.503 121.901 120.400 -0.003 0.000 2.741 76 D HA 0.202 5.004 4.640 0.270 0.000 0.233 76 D C -0.016 176.244 176.300 -0.067 0.000 1.160 76 D CA -0.110 53.902 54.000 0.021 0.000 1.003 76 D CB -1.024 39.790 40.800 0.023 0.000 1.064 76 D HN 0.197 nan 8.370 nan 0.000 0.503 77 L N 0.302 121.365 121.223 -0.267 0.000 2.431 77 L HA 0.324 4.827 4.340 0.270 0.000 0.260 77 L C 1.475 178.190 176.870 -0.258 0.000 1.098 77 L CA -0.889 53.683 54.840 -0.447 0.000 0.800 77 L CB 0.817 42.270 42.059 -1.009 0.000 1.210 77 L HN 0.029 nan 8.230 nan 0.000 0.465 78 D N -0.537 119.772 120.400 -0.153 0.000 2.269 78 D HA -0.110 4.692 4.640 0.270 0.000 0.208 78 D C -0.002 176.226 176.300 -0.120 0.000 0.963 78 D CA 0.939 54.902 54.000 -0.063 0.000 0.864 78 D CB 0.139 40.983 40.800 0.073 0.000 0.936 78 D HN 0.447 nan 8.370 nan 0.000 0.505 79 Y N -1.380 118.809 120.300 -0.186 0.000 3.689 79 Y HA -0.243 4.468 4.550 0.268 0.000 0.221 79 Y C 0.145 175.833 175.900 -0.352 0.000 1.247 79 Y CA -0.366 57.533 58.100 -0.335 0.000 1.671 79 Y CB -2.809 35.449 38.460 -0.337 0.000 1.521 79 Y HN -0.094 nan 8.280 nan 0.000 0.632 80 F N -0.335 119.562 119.950 -0.089 0.000 2.539 80 F HA 0.054 4.742 4.527 0.268 0.000 0.340 80 F C 1.702 177.521 175.800 0.032 0.000 1.185 80 F CA 0.436 58.416 58.000 -0.034 0.000 1.333 80 F CB 0.024 39.030 39.000 0.010 0.000 1.152 80 F HN 0.064 nan 8.300 nan 0.000 0.602 81 F N 1.585 121.633 119.950 0.163 0.000 2.120 81 F HA -0.299 4.372 4.527 0.239 0.000 0.300 81 F C 2.158 178.106 175.800 0.247 0.000 1.095 81 F CA 2.305 60.424 58.000 0.199 0.000 1.249 81 F CB -0.598 38.514 39.000 0.187 0.000 0.995 81 F HN 0.607 nan 8.300 nan 0.000 0.480 82 D N -0.142 120.371 120.400 0.188 0.000 2.182 82 D HA -0.209 4.593 4.640 0.270 0.000 0.201 82 D C 1.799 178.102 176.300 0.005 0.000 0.986 82 D CA 1.737 55.761 54.000 0.040 0.000 0.847 82 D CB -0.268 40.574 40.800 0.069 0.000 0.942 82 D HN 0.324 nan 8.370 nan 0.000 0.467 83 D N -0.648 119.766 120.400 0.023 0.000 2.097 83 D HA -0.166 4.636 4.640 0.270 0.000 0.195 83 D C 1.975 178.274 176.300 -0.002 0.000 0.989 83 D CA 0.947 54.934 54.000 -0.023 0.000 0.827 83 D CB -0.464 40.228 40.800 -0.181 0.000 0.966 83 D HN 0.498 nan 8.370 nan 0.000 0.456 84 H N 0.367 119.460 119.070 0.038 0.000 2.387 84 H HA -0.050 4.696 4.556 0.315 0.000 0.299 84 H C 2.426 177.756 175.328 0.004 0.000 1.090 84 H CA 0.545 56.627 56.048 0.057 0.000 1.332 84 H CB -0.228 29.577 29.762 0.071 0.000 1.386 84 H HN 0.020 nan 8.280 nan 0.000 0.516 85 V N 1.227 121.099 119.914 -0.069 0.000 2.287 85 V HA -0.256 4.026 4.120 0.270 0.000 0.248 85 V C 2.663 178.800 176.094 0.071 0.000 1.053 85 V CA 1.651 63.925 62.300 -0.043 0.000 1.027 85 V CB -0.377 31.381 31.823 -0.107 0.000 0.646 85 V HN 0.342 nan 8.190 nan 0.000 0.447 86 R N -1.368 119.160 120.500 0.047 0.000 2.073 86 R HA -0.174 4.329 4.340 0.270 0.000 0.234 86 R C 2.323 178.596 176.300 -0.045 0.000 1.134 86 R CA 2.055 58.149 56.100 -0.010 0.000 0.952 86 R CB -0.482 29.776 30.300 -0.070 0.000 0.850 86 R HN 0.526 nan 8.270 nan 0.000 0.433 87 Y N 0.287 120.614 120.300 0.044 0.000 2.200 87 Y HA -0.191 4.519 4.550 0.267 0.000 0.290 87 Y C 2.184 178.162 175.900 0.130 0.000 1.137 87 Y CA 1.045 59.195 58.100 0.083 0.000 1.163 87 Y CB -0.240 38.265 38.460 0.075 0.000 0.988 87 Y HN 0.033 nan 8.280 nan 0.000 0.518 88 L N 0.005 121.372 121.223 0.241 0.000 2.109 88 L HA -0.156 4.346 4.340 0.270 0.000 0.207 88 L C 1.643 178.615 176.870 0.170 0.000 1.086 88 L CA 1.759 56.706 54.840 0.179 0.000 0.760 88 L CB -0.694 41.428 42.059 0.105 0.000 0.910 88 L HN 0.051 nan 8.230 nan 0.000 0.437 89 D N 0.066 120.566 120.400 0.166 0.000 2.104 89 D HA -0.192 4.610 4.640 0.270 0.000 0.194 89 D C 2.184 178.568 176.300 0.140 0.000 0.994 89 D CA 1.669 55.788 54.000 0.199 0.000 0.830 89 D CB -0.188 40.721 40.800 0.181 0.000 0.959 89 D HN 0.495 nan 8.370 nan 0.000 0.452 90 A N 0.010 122.884 122.820 0.090 0.000 1.930 90 A HA -0.114 4.368 4.320 0.270 0.000 0.217 90 A C 2.098 179.726 177.584 0.073 0.000 1.175 90 A CA 0.799 52.864 52.037 0.046 0.000 0.627 90 A CB -0.920 18.062 19.000 -0.030 0.000 0.815 90 A HN 0.263 nan 8.150 nan 0.000 0.443 91 F N 0.881 120.828 119.950 -0.005 0.000 2.069 91 F HA -0.215 4.488 4.527 0.293 0.000 0.298 91 F C 1.940 177.678 175.800 -0.103 0.000 1.113 91 F CA 2.056 60.029 58.000 -0.044 0.000 1.214 91 F CB -0.249 38.736 39.000 -0.025 0.000 0.978 91 F HN 0.186 nan 8.300 nan 0.000 0.474 92 I N 0.226 120.789 120.570 -0.012 0.000 2.226 92 I HA -0.255 4.077 4.170 0.270 0.000 0.245 92 I C 2.257 178.285 176.117 -0.148 0.000 1.100 92 I CA 1.247 62.454 61.300 -0.156 0.000 1.374 92 I CB -0.526 37.386 38.000 -0.147 0.000 1.057 92 I HN 0.163 nan 8.210 nan 0.000 0.413 93 E N 0.900 121.072 120.200 -0.046 0.000 2.106 93 E HA -0.134 4.378 4.350 0.270 0.000 0.192 93 E C 2.320 178.860 176.600 -0.099 0.000 0.984 93 E CA 1.293 57.672 56.400 -0.034 0.000 0.806 93 E CB -0.345 29.363 29.700 0.014 0.000 0.750 93 E HN 0.484 nan 8.360 nan 0.000 0.458 94 A N 0.684 123.412 122.820 -0.153 0.000 1.972 94 A HA -0.124 4.358 4.320 0.270 0.000 0.219 94 A C 2.034 179.483 177.584 -0.226 0.000 1.169 94 A CA 0.955 52.894 52.037 -0.163 0.000 0.635 94 A CB -0.333 18.575 19.000 -0.152 0.000 0.810 94 A HN 0.155 nan 8.150 nan 0.000 0.446 95 L N -0.963 120.038 121.223 -0.370 0.000 2.599 95 L HA 0.225 4.727 4.340 0.270 0.000 0.230 95 L C 1.691 178.446 176.870 -0.191 0.000 1.141 95 L CA 1.101 55.733 54.840 -0.347 0.000 0.877 95 L CB -0.446 41.273 42.059 -0.567 0.000 1.009 95 L HN 0.587 nan 8.230 nan 0.000 0.447 96 G N -0.316 108.402 108.800 -0.137 0.000 2.160 96 G HA2 -0.278 3.844 3.960 0.270 0.000 0.251 96 G HA3 -0.278 3.844 3.960 0.270 0.000 0.251 96 G C 0.349 175.215 174.900 -0.056 0.000 1.008 96 G CA 0.094 45.151 45.100 -0.072 0.000 0.724 96 G HN 0.273 nan 8.290 nan 0.000 0.514 97 L N -0.510 120.668 121.223 -0.075 0.000 2.456 97 L HA 0.375 4.878 4.340 0.270 0.000 0.272 97 L C 1.288 178.175 176.870 0.029 0.000 1.189 97 L CA 0.040 54.855 54.840 -0.042 0.000 0.846 97 L CB 0.495 42.500 42.059 -0.089 0.000 1.111 97 L HN 0.346 nan 8.230 nan 0.000 0.475 98 E N 1.295 121.520 120.200 0.041 0.000 2.933 98 E HA 0.064 4.576 4.350 0.270 0.000 0.301 98 E C -0.175 176.490 176.600 0.110 0.000 0.836 98 E CA -0.478 55.963 56.400 0.069 0.000 1.213 98 E CB 0.223 29.944 29.700 0.035 0.000 2.349 98 E HN 0.643 nan 8.360 nan 0.000 0.558 99 E N 2.081 122.322 120.200 0.069 0.000 2.283 99 E HA 0.328 4.840 4.350 0.270 0.000 0.271 99 E C -0.299 176.334 176.600 0.055 0.000 1.031 99 E CA -0.650 55.795 56.400 0.076 0.000 0.868 99 E CB 1.725 31.436 29.700 0.019 0.000 1.094 99 E HN 0.130 nan 8.360 nan 0.000 0.401 100 V N -1.328 118.624 119.914 0.063 0.000 3.159 100 V HA 0.681 4.963 4.120 0.270 0.000 0.308 100 V C -0.698 175.391 176.094 -0.008 0.000 1.190 100 V CA -1.082 61.219 62.300 0.002 0.000 1.037 100 V CB 1.823 33.602 31.823 -0.073 0.000 1.060 100 V HN 0.469 nan 8.190 nan 0.000 0.437 101 V N 2.855 122.735 119.914 -0.058 0.000 2.435 101 V HA 0.523 4.806 4.120 0.270 0.000 0.290 101 V C -0.086 175.928 176.094 -0.133 0.000 1.030 101 V CA -0.481 61.776 62.300 -0.071 0.000 0.881 101 V CB 1.391 33.147 31.823 -0.113 0.000 0.983 101 V HN 0.783 nan 8.190 nan 0.000 0.445 102 L N 4.835 126.005 121.223 -0.089 0.000 2.309 102 L HA 0.644 5.146 4.340 0.270 0.000 0.282 102 L C -0.705 176.014 176.870 -0.253 0.000 1.036 102 L CA -0.684 54.040 54.840 -0.194 0.000 0.806 102 L CB 1.884 43.867 42.059 -0.127 0.000 1.220 102 L HN 0.353 nan 8.230 nan 0.000 0.429 103 V N 5.068 124.704 119.914 -0.464 0.000 2.380 103 V HA 0.490 4.772 4.120 0.270 0.000 0.286 103 V C -0.197 175.683 176.094 -0.355 0.000 1.015 103 V CA -0.386 61.615 62.300 -0.499 0.000 0.834 103 V CB 1.573 32.800 31.823 -0.992 0.000 1.009 103 V HN 0.602 nan 8.190 nan 0.000 0.428 104 I N 1.020 121.553 120.570 -0.062 0.000 2.865 104 I HA 0.708 5.040 4.170 0.270 0.000 0.302 104 I C -1.201 175.117 176.117 0.334 0.000 1.140 104 I CA -0.571 60.788 61.300 0.097 0.000 1.021 104 I CB 2.732 40.623 38.000 -0.183 0.000 1.233 104 I HN 0.699 nan 8.210 nan 0.000 0.427 105 H N 2.897 122.127 119.070 0.267 0.000 2.865 105 H HA 0.263 4.949 4.556 0.218 0.000 0.362 105 H C -0.551 174.861 175.328 0.140 0.000 1.114 105 H CA 0.336 56.503 56.048 0.199 0.000 1.208 105 H CB 2.170 32.026 29.762 0.156 0.000 1.727 105 H HN 1.057 nan 8.280 nan 0.000 0.534 106 D N 2.291 122.532 120.400 -0.266 0.000 3.685 106 D HA -0.340 4.462 4.640 0.270 0.000 0.152 106 D C 0.647 176.803 176.300 -0.240 0.000 0.966 106 D CA 2.449 56.259 54.000 -0.316 0.000 1.085 106 D CB -0.985 39.570 40.800 -0.408 0.000 0.521 106 D HN 0.652 nan 8.370 nan 0.000 0.543 107 W N 0.206 121.405 121.300 -0.169 0.000 2.465 107 W HA 0.162 4.935 4.660 0.188 0.000 0.268 107 W C 2.478 179.000 176.519 0.004 0.000 1.242 107 W CA 0.720 57.981 57.345 -0.141 0.000 1.248 107 W CB -0.487 28.592 29.460 -0.636 0.000 1.118 107 W HN 0.419 nan 8.180 nan 0.000 0.587 108 G N -0.136 108.756 108.800 0.154 0.000 2.432 108 G HA2 -0.299 3.823 3.960 0.270 0.000 0.219 108 G HA3 -0.299 3.823 3.960 0.270 0.000 0.219 108 G C 1.586 176.535 174.900 0.082 0.000 1.135 108 G CA 1.425 46.608 45.100 0.138 0.000 0.767 108 G HN 0.320 nan 8.290 nan 0.000 0.550 109 S N 1.007 116.730 115.700 0.039 0.000 2.387 109 S HA 0.236 4.868 4.470 0.270 0.000 0.226 109 S C 2.616 177.178 174.600 -0.064 0.000 1.026 109 S CA 1.317 59.426 58.200 -0.151 0.000 0.972 109 S CB -0.397 62.791 63.200 -0.020 0.000 0.814 109 S HN 0.517 nan 8.310 nan 0.000 0.477 110 A N 2.217 125.137 122.820 0.166 0.000 1.877 110 A HA 0.111 4.593 4.320 0.270 0.000 0.216 110 A C 2.338 180.229 177.584 0.512 0.000 1.186 110 A CA 1.512 53.752 52.037 0.339 0.000 0.620 110 A CB -0.968 18.210 19.000 0.297 0.000 0.822 110 A HN 0.542 nan 8.150 nan 0.000 0.443 111 L N -0.758 120.817 121.223 0.586 0.000 2.017 111 L HA -0.145 4.358 4.340 0.270 0.000 0.208 111 L C 2.869 179.908 176.870 0.282 0.000 1.073 111 L CA 1.285 56.418 54.840 0.488 0.000 0.745 111 L CB -0.821 41.428 42.059 0.315 0.000 0.894 111 L HN 0.494 nan 8.230 nan 0.000 0.432 112 G N -0.631 108.207 108.800 0.064 0.000 2.404 112 G HA2 -0.243 3.879 3.960 0.270 0.000 0.215 112 G HA3 -0.243 3.879 3.960 0.270 0.000 0.215 112 G C 1.327 176.218 174.900 -0.015 0.000 1.174 112 G CA 0.408 45.479 45.100 -0.048 0.000 0.780 112 G HN 0.160 nan 8.290 nan 0.000 0.537 113 F N 0.375 120.230 119.950 -0.158 0.000 2.186 113 F HA 0.051 4.759 4.527 0.303 0.000 0.299 113 F C 2.381 178.057 175.800 -0.208 0.000 1.090 113 F CA 1.033 58.829 58.000 -0.340 0.000 1.307 113 F CB -0.899 37.522 39.000 -0.965 0.000 1.019 113 F HN 0.254 nan 8.300 nan 0.000 0.489 114 H N -1.778 117.329 119.070 0.060 0.000 2.389 114 H HA -0.228 4.487 4.556 0.265 0.000 0.299 114 H C 2.071 177.482 175.328 0.138 0.000 1.081 114 H CA 1.904 58.105 56.048 0.256 0.000 1.345 114 H CB -0.588 29.483 29.762 0.515 0.000 1.393 114 H HN 0.329 nan 8.280 nan 0.000 0.520 115 W N 0.820 122.088 121.300 -0.053 0.000 2.381 115 W HA -0.083 4.745 4.660 0.279 0.000 0.301 115 W C 2.583 178.955 176.519 -0.246 0.000 1.205 115 W CA 2.322 59.575 57.345 -0.153 0.000 1.285 115 W CB -0.484 28.941 29.460 -0.058 0.000 1.133 115 W HN 0.271 nan 8.180 nan 0.000 0.521 116 A N 0.494 123.296 122.820 -0.030 0.000 1.902 116 A HA -0.241 4.241 4.320 0.270 0.000 0.217 116 A C 2.071 179.072 177.584 -0.971 0.000 1.181 116 A CA 1.965 53.798 52.037 -0.339 0.000 0.623 116 A CB -1.043 17.858 19.000 -0.166 0.000 0.818 116 A HN 0.343 nan 8.150 nan 0.000 0.443 117 K N -0.256 119.480 120.400 -1.106 0.000 2.103 117 K HA -0.167 4.315 4.320 0.270 0.000 0.207 117 K C 2.060 178.206 176.600 -0.756 0.000 1.048 117 K CA 1.589 57.098 56.287 -1.296 0.000 0.930 117 K CB -0.170 31.997 32.500 -0.556 0.000 0.716 117 K HN 0.468 nan 8.250 nan 0.000 0.444 118 R N -0.158 119.977 120.500 -0.608 0.000 2.240 118 R HA 0.073 4.575 4.340 0.270 0.000 0.203 118 R C 0.298 176.267 176.300 -0.551 0.000 1.011 118 R CA 0.537 56.332 56.100 -0.509 0.000 1.007 118 R CB 0.156 30.145 30.300 -0.519 0.000 0.911 118 R HN 0.203 nan 8.270 nan 0.000 0.468 119 N N 0.368 118.647 118.700 -0.702 0.000 2.646 119 N HA 0.104 5.006 4.740 0.270 0.000 0.303 119 N C -2.292 172.953 175.510 -0.441 0.000 1.921 119 N CA -0.788 51.842 53.050 -0.700 0.000 0.872 119 N CB 1.515 39.180 38.487 -1.370 0.000 1.327 119 N HN 0.048 nan 8.380 nan 0.000 0.492 120 P HA -0.136 nan 4.420 nan 0.000 0.221 120 P C 1.214 178.544 177.300 0.050 0.000 1.150 120 P CA 1.265 64.356 63.100 -0.015 0.000 0.800 120 P CB 0.354 32.167 31.700 0.189 0.000 0.787 121 E N 1.024 121.218 120.200 -0.010 0.000 2.418 121 E HA -0.145 4.367 4.350 0.270 0.000 0.197 121 E C 1.440 178.043 176.600 0.005 0.000 1.026 121 E CA 0.735 57.145 56.400 0.018 0.000 0.862 121 E CB -0.650 29.059 29.700 0.016 0.000 0.799 121 E HN 0.296 nan 8.360 nan 0.000 0.518 122 R N 0.290 120.785 120.500 -0.009 0.000 2.362 122 R HA 0.272 4.774 4.340 0.270 0.000 0.227 122 R C -0.259 176.132 176.300 0.152 0.000 0.905 122 R CA -0.059 56.081 56.100 0.067 0.000 1.067 122 R CB 1.118 31.476 30.300 0.097 0.000 1.078 122 R HN -0.076 nan 8.270 nan 0.000 0.516 123 V N 1.818 121.810 119.914 0.130 0.000 2.334 123 V HA 0.171 4.453 4.120 0.270 0.000 0.281 123 V C 0.577 176.720 176.094 0.082 0.000 1.016 123 V CA -0.508 61.893 62.300 0.167 0.000 0.832 123 V CB 1.667 33.638 31.823 0.248 0.000 0.999 123 V HN 0.069 nan 8.190 nan 0.000 0.439 124 K N 2.969 123.381 120.400 0.020 0.000 2.356 124 K HA 0.333 4.815 4.320 0.270 0.000 0.195 124 K C 0.739 177.301 176.600 -0.063 0.000 1.037 124 K CA 0.549 56.799 56.287 -0.062 0.000 1.014 124 K CB 1.067 33.500 32.500 -0.111 0.000 0.815 124 K HN 0.820 nan 8.250 nan 0.000 0.507 125 G N 0.644 109.455 108.800 0.018 0.000 2.519 125 G HA2 0.495 4.617 3.960 0.270 0.000 0.292 125 G HA3 0.495 4.617 3.960 0.270 0.000 0.292 125 G C -1.645 173.429 174.900 0.289 0.000 1.507 125 G CA -0.808 44.363 45.100 0.119 0.000 0.806 125 G HN -0.003 nan 8.290 nan 0.000 0.523 126 I N 1.014 121.838 120.570 0.423 0.000 2.468 126 I HA 0.565 4.898 4.170 0.270 0.000 0.285 126 I C 0.281 176.476 176.117 0.131 0.000 1.039 126 I CA -0.911 60.537 61.300 0.246 0.000 1.074 126 I CB 2.079 40.199 38.000 0.200 0.000 1.228 126 I HN 0.704 nan 8.210 nan 0.000 0.436 127 A N 5.964 128.778 122.820 -0.010 0.000 2.274 127 A HA 0.783 5.265 4.320 0.270 0.000 0.309 127 A C -0.246 177.327 177.584 -0.018 0.000 1.226 127 A CA -0.402 51.530 52.037 -0.175 0.000 0.853 127 A CB 0.598 19.475 19.000 -0.206 0.000 1.146 127 A HN 0.928 nan 8.150 nan 0.000 0.518 128 C N 1.678 121.023 119.300 0.074 0.000 3.171 128 C HA 0.961 5.583 4.460 0.270 0.000 0.308 128 C C -0.628 174.576 174.990 0.358 0.000 1.334 128 C CA -0.863 58.251 59.018 0.160 0.000 1.473 128 C CB 0.994 28.759 27.740 0.040 0.000 1.866 128 C HN 1.276 nan 8.230 nan 0.000 0.465 129 M N -0.006 119.854 119.600 0.434 0.000 2.373 129 M HA 0.509 5.151 4.480 0.270 0.000 0.290 129 M C -0.763 175.797 176.300 0.434 0.000 1.143 129 M CA 0.019 55.573 55.300 0.424 0.000 0.949 129 M CB 1.753 34.531 32.600 0.297 0.000 1.756 129 M HN 0.843 nan 8.290 nan 0.000 0.494 130 E N 2.220 122.601 120.200 0.301 0.000 2.228 130 E HA -0.188 4.324 4.350 0.270 0.000 0.213 130 E C -1.349 175.365 176.600 0.190 0.000 1.282 130 E CA 1.210 57.714 56.400 0.173 0.000 0.707 130 E CB -1.602 28.153 29.700 0.091 0.000 1.150 130 E HN 0.627 nan 8.360 nan 0.000 0.362 131 F N -1.763 118.286 119.950 0.166 0.000 2.408 131 F HA 0.656 5.331 4.527 0.246 0.000 0.325 131 F C 0.662 176.541 175.800 0.133 0.000 1.082 131 F CA -1.491 56.608 58.000 0.166 0.000 1.032 131 F CB 0.685 39.884 39.000 0.332 0.000 1.259 131 F HN -0.073 nan 8.300 nan 0.000 0.503 132 I N 3.071 123.854 120.570 0.356 0.000 2.371 132 I HA 0.346 4.678 4.170 0.270 0.000 0.290 132 I C -0.008 176.307 176.117 0.330 0.000 1.028 132 I CA -0.467 60.932 61.300 0.165 0.000 1.345 132 I CB 0.726 38.643 38.000 -0.139 0.000 1.407 132 I HN 0.759 nan 8.210 nan 0.000 0.501 133 R N 6.010 126.545 120.500 0.059 0.000 2.888 133 R HA 0.719 5.221 4.340 0.270 0.000 0.266 133 R C -3.063 173.093 176.300 -0.242 0.000 1.020 133 R CA -2.200 53.848 56.100 -0.087 0.000 0.963 133 R CB 0.815 30.994 30.300 -0.202 0.000 1.197 133 R HN 0.127 nan 8.270 nan 0.000 0.481 134 P HA 0.098 nan 4.420 nan 0.000 0.271 134 P C -1.231 175.814 177.300 -0.426 0.000 1.216 134 P CA -0.075 62.898 63.100 -0.211 0.000 0.776 134 P CB 0.238 31.837 31.700 -0.168 0.000 0.881 135 F N 3.764 123.645 119.950 -0.116 0.000 2.293 135 F HA 0.306 4.989 4.527 0.260 0.000 0.370 135 F C -1.454 174.254 175.800 -0.153 0.000 1.090 135 F CA -1.831 56.100 58.000 -0.114 0.000 1.133 135 F CB 1.250 40.195 39.000 -0.092 0.000 1.360 135 F HN 0.309 nan 8.300 nan 0.000 0.489 136 P HA -0.063 nan 4.420 nan 0.000 0.218 136 P C 0.308 177.586 177.300 -0.036 0.000 1.149 136 P CA 1.197 64.269 63.100 -0.047 0.000 0.817 136 P CB 0.198 31.867 31.700 -0.052 0.000 0.785 137 T N -6.867 107.683 114.554 -0.006 0.000 2.883 137 T HA 0.257 4.769 4.350 0.270 0.000 0.296 137 T C 0.008 174.720 174.700 0.020 0.000 1.117 137 T CA -0.813 61.293 62.100 0.010 0.000 1.006 137 T CB 0.329 69.241 68.868 0.072 0.000 1.191 137 T HN -0.068 nan 8.240 nan 0.000 0.508 138 W N 0.407 121.747 121.300 0.068 0.000 2.421 138 W HA 0.020 4.842 4.660 0.270 0.000 0.270 138 W C 1.520 178.111 176.519 0.119 0.000 1.233 138 W CA 0.635 58.019 57.345 0.065 0.000 1.226 138 W CB -0.136 29.324 29.460 -0.001 0.000 1.121 138 W HN 0.736 nan 8.180 nan 0.000 0.579 139 D N -0.245 120.325 120.400 0.284 0.000 2.264 139 D HA -0.179 4.623 4.640 0.270 0.000 0.208 139 D C 1.746 178.167 176.300 0.201 0.000 0.966 139 D CA 1.354 55.480 54.000 0.210 0.000 0.864 139 D CB -0.249 40.634 40.800 0.138 0.000 0.933 139 D HN 0.367 nan 8.370 nan 0.000 0.499 140 E N -0.588 119.749 120.200 0.228 0.000 2.478 140 E HA -0.074 4.438 4.350 0.270 0.000 0.194 140 E C 0.375 177.223 176.600 0.414 0.000 1.045 140 E CA -0.230 56.324 56.400 0.257 0.000 0.868 140 E CB 0.051 29.865 29.700 0.190 0.000 0.885 140 E HN 0.164 nan 8.360 nan 0.000 0.505 141 W N 2.978 124.343 121.300 0.107 0.000 2.218 141 W HA 0.219 5.033 4.660 0.257 0.000 0.326 141 W C -2.334 174.149 176.519 -0.060 0.000 1.276 141 W CA -2.527 54.717 57.345 -0.169 0.000 1.210 141 W CB 0.704 30.003 29.460 -0.268 0.000 1.143 141 W HN -0.014 nan 8.180 nan 0.000 0.563 142 P HA -0.115 nan 4.420 nan 0.000 0.267 142 P C 0.615 177.858 177.300 -0.095 0.000 1.205 142 P CA 0.608 63.558 63.100 -0.251 0.000 0.765 142 P CB 0.768 32.293 31.700 -0.291 0.000 0.828 143 E N 3.099 123.336 120.200 0.062 0.000 2.097 143 E HA -0.205 4.307 4.350 0.270 0.000 0.196 143 E C 1.469 178.115 176.600 0.077 0.000 1.000 143 E CA 1.516 57.973 56.400 0.095 0.000 0.804 143 E CB -0.347 29.414 29.700 0.101 0.000 0.740 143 E HN 0.542 nan 8.360 nan 0.000 0.454 144 F N -0.124 119.828 119.950 0.004 0.000 2.333 144 F HA 0.085 4.771 4.527 0.265 0.000 0.300 144 F C 1.763 177.589 175.800 0.043 0.000 1.083 144 F CA 1.065 59.072 58.000 0.010 0.000 1.395 144 F CB -0.545 38.450 39.000 -0.007 0.000 1.056 144 F HN 0.020 nan 8.300 nan 0.000 0.529 145 A N 0.084 122.402 122.820 -0.837 0.000 2.390 145 A HA 0.278 4.760 4.320 0.270 0.000 0.232 145 A C 2.182 179.830 177.584 0.107 0.000 1.233 145 A CA -0.198 51.497 52.037 -0.571 0.000 0.907 145 A CB -0.636 17.828 19.000 -0.893 0.000 0.967 145 A HN 0.387 nan 8.150 nan 0.000 0.512 146 R N 0.300 120.868 120.500 0.113 0.000 2.061 146 R HA -0.114 4.388 4.340 0.270 0.000 0.230 146 R C 1.799 178.007 176.300 -0.153 0.000 1.140 146 R CA 1.841 58.033 56.100 0.153 0.000 0.940 146 R CB -0.170 30.204 30.300 0.125 0.000 0.839 146 R HN 0.614 nan 8.270 nan 0.000 0.429 147 E N -0.861 119.243 120.200 -0.159 0.000 2.077 147 E HA -0.156 4.356 4.350 0.270 0.000 0.193 147 E C 1.799 178.233 176.600 -0.277 0.000 0.989 147 E CA 1.871 58.136 56.400 -0.227 0.000 0.800 147 E CB 0.074 29.681 29.700 -0.154 0.000 0.746 147 E HN 0.356 nan 8.360 nan 0.000 0.452 148 T N 0.111 114.497 114.554 -0.281 0.000 2.708 148 T HA -0.152 4.360 4.350 0.270 0.000 0.266 148 T C 1.373 175.568 174.700 -0.841 0.000 1.037 148 T CA 1.147 62.908 62.100 -0.565 0.000 1.146 148 T CB -0.310 68.224 68.868 -0.557 0.000 0.865 148 T HN 0.116 nan 8.240 nan 0.000 0.435 149 F N 1.493 121.117 119.950 -0.543 0.000 2.325 149 F HA 0.031 4.714 4.527 0.260 0.000 0.299 149 F C 2.639 178.295 175.800 -0.240 0.000 1.090 149 F CA 0.655 58.449 58.000 -0.343 0.000 1.392 149 F CB -0.458 38.408 39.000 -0.225 0.000 1.053 149 F HN 0.174 nan 8.300 nan 0.000 0.521 150 Q N -0.265 119.321 119.800 -0.357 0.000 2.124 150 Q HA -0.177 4.325 4.340 0.270 0.000 0.202 150 Q C 2.497 178.381 176.000 -0.193 0.000 0.977 150 Q CA 1.496 57.032 55.803 -0.446 0.000 0.850 150 Q CB -0.402 27.901 28.738 -0.725 0.000 0.901 150 Q HN 0.430 nan 8.270 nan 0.000 0.429 151 A N 0.346 123.049 122.820 -0.195 0.000 1.929 151 A HA -0.104 4.378 4.320 0.270 0.000 0.216 151 A C 1.820 179.475 177.584 0.117 0.000 1.176 151 A CA 0.798 52.795 52.037 -0.066 0.000 0.628 151 A CB -0.824 18.111 19.000 -0.108 0.000 0.816 151 A HN 0.377 nan 8.150 nan 0.000 0.444 152 F N -0.237 119.653 119.950 -0.100 0.000 2.161 152 F HA -0.160 4.528 4.527 0.267 0.000 0.300 152 F C 1.717 177.512 175.800 -0.008 0.000 1.089 152 F CA 0.619 58.578 58.000 -0.068 0.000 1.282 152 F CB -0.035 38.814 39.000 -0.252 0.000 1.010 152 F HN 0.108 nan 8.300 nan 0.000 0.485 153 R N 0.971 121.576 120.500 0.175 0.000 4.263 153 R HA 0.082 4.584 4.340 0.270 0.000 0.248 153 R C -0.314 176.066 176.300 0.133 0.000 1.796 153 R CA 0.092 56.248 56.100 0.093 0.000 1.518 153 R CB -0.370 30.011 30.300 0.134 0.000 1.342 153 R HN 0.116 nan 8.270 nan 0.000 0.706 154 T N -5.184 109.511 114.554 0.235 0.000 2.896 154 T HA 0.489 5.002 4.350 0.270 0.000 0.297 154 T C 0.746 175.685 174.700 0.399 0.000 1.108 154 T CA -0.767 61.478 62.100 0.242 0.000 1.004 154 T CB 2.090 71.046 68.868 0.145 0.000 1.159 154 T HN 0.013 nan 8.240 nan 0.000 0.499 155 A N 0.862 123.850 122.820 0.281 0.000 2.123 155 A HA 0.144 4.626 4.320 0.270 0.000 0.214 155 A C 1.622 179.219 177.584 0.023 0.000 1.152 155 A CA 1.373 53.530 52.037 0.199 0.000 0.728 155 A CB -0.628 18.453 19.000 0.135 0.000 0.814 155 A HN 0.933 nan 8.150 nan 0.000 0.464 156 D N -0.965 119.466 120.400 0.051 0.000 2.845 156 D HA -0.007 4.795 4.640 0.270 0.000 0.272 156 D C 1.642 177.951 176.300 0.015 0.000 1.275 156 D CA 1.086 55.087 54.000 0.001 0.000 1.029 156 D CB -0.987 39.818 40.800 0.007 0.000 1.131 156 D HN 0.034 nan 8.370 nan 0.000 0.423 157 V N 1.293 121.237 119.914 0.050 0.000 2.407 157 V HA -0.049 4.233 4.120 0.270 0.000 0.248 157 V C 2.613 178.777 176.094 0.117 0.000 1.055 157 V CA 2.169 64.506 62.300 0.060 0.000 1.049 157 V CB -1.093 30.760 31.823 0.050 0.000 0.662 157 V HN 0.493 nan 8.190 nan 0.000 0.455 158 G N -0.284 108.642 108.800 0.208 0.000 2.408 158 G HA2 -0.201 3.921 3.960 0.270 0.000 0.217 158 G HA3 -0.201 3.921 3.960 0.270 0.000 0.217 158 G C 1.759 176.810 174.900 0.251 0.000 1.150 158 G CA 0.481 45.794 45.100 0.355 0.000 0.776 158 G HN 0.437 nan 8.290 nan 0.000 0.542 159 R N 0.126 120.603 120.500 -0.039 0.000 2.075 159 R HA 0.014 4.517 4.340 0.270 0.000 0.232 159 R C 2.416 178.626 176.300 -0.149 0.000 1.126 159 R CA 1.143 57.035 56.100 -0.348 0.000 0.963 159 R CB -0.332 29.616 30.300 -0.587 0.000 0.858 159 R HN 0.514 nan 8.270 nan 0.000 0.435 160 E N 1.280 121.437 120.200 -0.071 0.000 2.058 160 E HA -0.211 4.301 4.350 0.270 0.000 0.194 160 E C 1.955 178.551 176.600 -0.007 0.000 0.997 160 E CA 1.188 57.565 56.400 -0.037 0.000 0.801 160 E CB -0.002 29.689 29.700 -0.015 0.000 0.746 160 E HN 0.264 nan 8.360 nan 0.000 0.450 161 L N 0.314 121.561 121.223 0.040 0.000 2.027 161 L HA -0.150 4.353 4.340 0.270 0.000 0.206 161 L C 2.600 179.478 176.870 0.012 0.000 1.074 161 L CA 1.003 55.884 54.840 0.068 0.000 0.745 161 L CB -0.252 41.923 42.059 0.194 0.000 0.898 161 L HN 0.237 nan 8.230 nan 0.000 0.433 162 I N -0.807 119.746 120.570 -0.028 0.000 2.400 162 I HA -0.186 4.147 4.170 0.270 0.000 0.248 162 I C 2.236 178.317 176.117 -0.061 0.000 1.109 162 I CA 1.073 62.323 61.300 -0.084 0.000 1.425 162 I CB 0.093 38.033 38.000 -0.100 0.000 1.094 162 I HN 0.137 nan 8.210 nan 0.000 0.425 163 I N 0.244 120.771 120.570 -0.072 0.000 2.385 163 I HA -0.194 4.138 4.170 0.270 0.000 0.244 163 I C 2.295 178.376 176.117 -0.060 0.000 1.089 163 I CA 0.981 62.230 61.300 -0.085 0.000 1.410 163 I CB -0.346 37.568 38.000 -0.143 0.000 1.117 163 I HN 0.210 nan 8.210 nan 0.000 0.429 164 D N 1.243 121.610 120.400 -0.055 0.000 2.077 164 D HA -0.229 4.573 4.640 0.270 0.000 0.193 164 D C 2.021 178.311 176.300 -0.017 0.000 0.989 164 D CA 1.802 55.781 54.000 -0.034 0.000 0.831 164 D CB -0.101 40.680 40.800 -0.033 0.000 0.979 164 D HN 0.284 nan 8.370 nan 0.000 0.449 165 Q N -0.703 119.090 119.800 -0.012 0.000 2.444 165 Q HA 0.051 4.553 4.340 0.270 0.000 0.206 165 Q C 0.115 176.120 176.000 0.008 0.000 0.948 165 Q CA 0.138 55.942 55.803 0.003 0.000 0.946 165 Q CB 0.115 28.861 28.738 0.013 0.000 1.027 165 Q HN 0.238 nan 8.270 nan 0.000 0.513 166 N N -0.671 118.028 118.700 -0.003 0.000 2.735 166 N HA -0.240 4.663 4.740 0.270 0.000 0.248 166 N C 0.319 175.837 175.510 0.014 0.000 1.083 166 N CA 0.645 53.695 53.050 0.001 0.000 0.703 166 N CB -1.008 37.492 38.487 0.022 0.000 1.005 166 N HN 0.419 nan 8.380 nan 0.000 0.550 167 A N -0.962 121.862 122.820 0.007 0.000 2.019 167 A HA -0.053 4.429 4.320 0.270 0.000 0.219 167 A C 1.925 179.512 177.584 0.005 0.000 1.164 167 A CA 1.306 53.360 52.037 0.029 0.000 0.644 167 A CB -0.521 18.536 19.000 0.095 0.000 0.805 167 A HN 0.383 nan 8.150 nan 0.000 0.449 168 F N -0.052 119.827 119.950 -0.119 0.000 2.186 168 F HA -0.032 4.665 4.527 0.282 0.000 0.299 168 F C 1.985 177.763 175.800 -0.037 0.000 1.090 168 F CA 1.307 59.251 58.000 -0.094 0.000 1.307 168 F CB -0.085 38.788 39.000 -0.213 0.000 1.019 168 F HN 0.151 nan 8.300 nan 0.000 0.489 169 I N -0.670 119.981 120.570 0.135 0.000 2.277 169 I HA -0.168 4.164 4.170 0.270 0.000 0.243 169 I C 2.048 178.197 176.117 0.055 0.000 1.094 169 I CA 0.988 62.336 61.300 0.081 0.000 1.393 169 I CB -0.311 37.739 38.000 0.085 0.000 1.078 169 I HN -0.045 nan 8.210 nan 0.000 0.417 170 E N 0.523 120.754 120.200 0.052 0.000 2.299 170 E HA 0.014 4.526 4.350 0.270 0.000 0.193 170 E C 1.782 178.407 176.600 0.042 0.000 0.998 170 E CA 0.952 57.379 56.400 0.044 0.000 0.851 170 E CB 0.189 29.913 29.700 0.040 0.000 0.795 170 E HN 0.552 nan 8.360 nan 0.000 0.492 171 G N 0.615 109.440 108.800 0.042 0.000 2.710 171 G HA2 0.172 4.294 3.960 0.270 0.000 0.215 171 G HA3 0.172 4.294 3.960 0.270 0.000 0.215 171 G C 1.589 176.521 174.900 0.054 0.000 1.345 171 G CA 0.501 45.628 45.100 0.046 0.000 0.812 171 G HN 0.276 nan 8.290 nan 0.000 0.606 172 A N 0.408 123.234 122.820 0.011 0.000 1.902 172 A HA 0.104 4.586 4.320 0.270 0.000 0.217 172 A C 2.368 180.065 177.584 0.188 0.000 1.181 172 A CA 1.858 53.916 52.037 0.036 0.000 0.623 172 A CB -0.543 18.257 19.000 -0.334 0.000 0.818 172 A HN 0.544 nan 8.150 nan 0.000 0.443 173 L N 0.816 122.110 121.223 0.119 0.000 1.961 173 L HA -0.052 4.450 4.340 0.270 0.000 0.210 173 L C -0.671 176.186 176.870 -0.023 0.000 1.072 173 L CA 2.774 57.576 54.840 -0.063 0.000 0.749 173 L CB -1.271 40.621 42.059 -0.277 0.000 0.889 173 L HN 0.218 nan 8.230 nan 0.000 0.432 174 P HA -0.169 nan 4.420 nan 0.000 0.221 174 P C 1.148 178.504 177.300 0.094 0.000 1.150 174 P CA 1.563 64.687 63.100 0.040 0.000 0.800 174 P CB -0.143 31.580 31.700 0.039 0.000 0.787 175 K N -0.943 119.533 120.400 0.126 0.000 2.362 175 K HA -0.021 4.461 4.320 0.270 0.000 0.200 175 K C 0.969 177.685 176.600 0.193 0.000 1.046 175 K CA 0.761 57.137 56.287 0.148 0.000 0.952 175 K CB -0.280 32.325 32.500 0.176 0.000 0.753 175 K HN 0.169 nan 8.250 nan 0.000 0.466 176 C N 1.206 120.677 119.300 0.285 0.000 2.647 176 C HA 0.286 4.908 4.460 0.270 0.000 0.296 176 C C -0.063 175.140 174.990 0.356 0.000 1.403 176 C CA -0.695 58.537 59.018 0.357 0.000 1.781 176 C CB -0.545 27.502 27.740 0.511 0.000 2.464 176 C HN -0.060 nan 8.230 nan 0.000 0.559 177 V N 0.547 120.592 119.914 0.219 0.000 2.540 177 V HA 0.265 4.547 4.120 0.270 0.000 0.302 177 V C 0.928 177.067 176.094 0.075 0.000 1.035 177 V CA -0.095 62.292 62.300 0.146 0.000 0.873 177 V CB 1.816 33.707 31.823 0.114 0.000 0.992 177 V HN 0.146 nan 8.190 nan 0.000 0.428 178 V N 3.825 123.765 119.914 0.044 0.000 2.283 178 V HA -0.080 4.202 4.120 0.270 0.000 0.243 178 V C 1.379 177.483 176.094 0.016 0.000 1.039 178 V CA 1.475 63.783 62.300 0.013 0.000 1.016 178 V CB -0.533 31.288 31.823 -0.005 0.000 0.650 178 V HN 1.037 nan 8.190 nan 0.000 0.449 179 R N 2.157 122.670 120.500 0.020 0.000 2.679 179 R HA 0.266 4.768 4.340 0.270 0.000 0.269 179 R C -2.713 173.608 176.300 0.034 0.000 1.076 179 R CA -1.372 54.741 56.100 0.022 0.000 1.160 179 R CB -1.096 29.215 30.300 0.019 0.000 1.054 179 R HN 0.148 nan 8.270 nan 0.000 0.507 180 P HA 0.087 nan 4.420 nan 0.000 0.276 180 P C -0.549 176.783 177.300 0.054 0.000 1.243 180 P CA -0.176 62.949 63.100 0.041 0.000 0.768 180 P CB 0.579 32.300 31.700 0.034 0.000 0.856 181 L N 2.611 123.873 121.223 0.066 0.000 2.456 181 L HA 0.165 4.667 4.340 0.270 0.000 0.272 181 L C 1.579 178.501 176.870 0.086 0.000 1.189 181 L CA -0.012 54.884 54.840 0.092 0.000 0.846 181 L CB 0.085 42.213 42.059 0.114 0.000 1.111 181 L HN 0.450 nan 8.230 nan 0.000 0.475 182 T N -1.849 112.763 114.554 0.097 0.000 2.816 182 T HA 0.097 4.609 4.350 0.270 0.000 0.282 182 T C 0.855 175.606 174.700 0.085 0.000 0.993 182 T CA -0.679 61.469 62.100 0.081 0.000 0.994 182 T CB 1.550 70.465 68.868 0.078 0.000 1.025 182 T HN 0.571 nan 8.240 nan 0.000 0.529 183 E N 0.293 120.530 120.200 0.062 0.000 2.110 183 E HA -0.066 4.447 4.350 0.270 0.000 0.193 183 E C 1.946 178.575 176.600 0.049 0.000 0.988 183 E CA 0.986 57.415 56.400 0.049 0.000 0.804 183 E CB -0.902 28.816 29.700 0.030 0.000 0.745 183 E HN 0.544 nan 8.360 nan 0.000 0.458 184 V N 0.719 120.671 119.914 0.064 0.000 2.295 184 V HA -0.262 4.020 4.120 0.270 0.000 0.246 184 V C 2.060 178.242 176.094 0.147 0.000 1.049 184 V CA 2.202 64.551 62.300 0.081 0.000 1.024 184 V CB -0.451 31.440 31.823 0.113 0.000 0.648 184 V HN 0.310 nan 8.190 nan 0.000 0.447 185 E N -0.663 119.645 120.200 0.180 0.000 2.051 185 E HA -0.220 4.292 4.350 0.270 0.000 0.192 185 E C 2.320 179.005 176.600 0.142 0.000 0.991 185 E CA 1.376 57.905 56.400 0.215 0.000 0.799 185 E CB -0.212 29.654 29.700 0.276 0.000 0.748 185 E HN 0.369 nan 8.360 nan 0.000 0.449 186 M N 1.016 120.712 119.600 0.159 0.000 2.108 186 M HA -0.167 4.475 4.480 0.270 0.000 0.261 186 M C 1.551 177.888 176.300 0.062 0.000 1.066 186 M CA 1.364 56.758 55.300 0.157 0.000 1.107 186 M CB -0.753 31.910 32.600 0.105 0.000 1.356 186 M HN 0.022 nan 8.290 nan 0.000 0.406 187 D N -0.800 119.586 120.400 -0.023 0.000 2.144 187 D HA -0.147 4.655 4.640 0.270 0.000 0.199 187 D C 2.006 178.159 176.300 -0.244 0.000 0.984 187 D CA 1.016 54.944 54.000 -0.118 0.000 0.834 187 D CB -0.355 40.353 40.800 -0.153 0.000 0.955 187 D HN 0.440 nan 8.370 nan 0.000 0.465 188 H N -0.752 118.084 119.070 -0.391 0.000 2.353 188 H HA -0.130 4.588 4.556 0.270 0.000 0.300 188 H C 1.867 176.819 175.328 -0.626 0.000 1.090 188 H CA 1.073 56.681 56.048 -0.733 0.000 1.327 188 H CB -0.142 28.666 29.762 -1.590 0.000 1.383 188 H HN 0.291 nan 8.280 nan 0.000 0.508 189 Y N 0.862 121.030 120.300 -0.219 0.000 2.314 189 Y HA -0.081 4.624 4.550 0.258 0.000 0.293 189 Y C 2.698 178.599 175.900 0.002 0.000 1.129 189 Y CA 0.685 58.733 58.100 -0.086 0.000 1.201 189 Y CB -0.150 38.299 38.460 -0.019 0.000 0.999 189 Y HN 0.020 nan 8.280 nan 0.000 0.541 190 R N -0.107 120.465 120.500 0.119 0.000 2.115 190 R HA -0.144 4.358 4.340 0.270 0.000 0.226 190 R C 2.140 178.444 176.300 0.008 0.000 1.100 190 R CA 1.191 57.355 56.100 0.107 0.000 0.980 190 R CB -0.217 30.110 30.300 0.046 0.000 0.875 190 R HN 0.401 nan 8.270 nan 0.000 0.445 191 E N 0.814 120.945 120.200 -0.115 0.000 2.070 191 E HA -0.162 4.350 4.350 0.270 0.000 0.197 191 E C -0.850 175.598 176.600 -0.253 0.000 1.004 191 E CA 1.250 57.540 56.400 -0.183 0.000 0.805 191 E CB -0.369 29.188 29.700 -0.239 0.000 0.744 191 E HN 0.204 nan 8.360 nan 0.000 0.451 192 P HA -0.086 nan 4.420 nan 0.000 0.226 192 P C -0.038 176.780 177.300 -0.804 0.000 1.153 192 P CA 1.024 63.682 63.100 -0.737 0.000 0.777 192 P CB 0.084 31.093 31.700 -1.151 0.000 0.794 193 F N -2.394 117.535 119.950 -0.035 0.000 2.764 193 F HA 0.275 4.956 4.527 0.256 0.000 0.310 193 F C 1.566 177.349 175.800 -0.028 0.000 1.124 193 F CA -0.360 57.623 58.000 -0.030 0.000 1.252 193 F CB -0.849 38.142 39.000 -0.017 0.000 1.010 193 F HN -0.242 nan 8.300 nan 0.000 0.518 194 L N -0.098 121.150 121.223 0.042 0.000 2.127 194 L HA -0.142 4.360 4.340 0.270 0.000 0.211 194 L C 0.884 177.772 176.870 0.029 0.000 1.089 194 L CA 1.405 56.259 54.840 0.024 0.000 0.757 194 L CB -0.362 41.683 42.059 -0.023 0.000 0.899 194 L HN -0.010 nan 8.230 nan 0.000 0.434 195 K N 0.130 120.547 120.400 0.028 0.000 2.262 195 K HA 0.163 4.645 4.320 0.270 0.000 0.282 195 K C -1.678 174.949 176.600 0.045 0.000 1.066 195 K CA -1.687 54.614 56.287 0.024 0.000 0.901 195 K CB 1.351 33.857 32.500 0.009 0.000 1.089 195 K HN -0.233 nan 8.250 nan 0.000 0.476 196 P HA -0.240 nan 4.420 nan 0.000 0.216 196 P C 1.401 178.707 177.300 0.009 0.000 1.154 196 P CA 0.748 63.858 63.100 0.017 0.000 0.865 196 P CB 0.239 31.936 31.700 -0.006 0.000 0.789 197 V N 0.273 120.190 119.914 0.004 0.000 2.568 197 V HA -0.206 4.076 4.120 0.270 0.000 0.253 197 V C 1.125 177.230 176.094 0.019 0.000 1.072 197 V CA 2.083 64.381 62.300 -0.004 0.000 1.084 197 V CB -1.113 30.707 31.823 -0.005 0.000 0.676 197 V HN 0.055 nan 8.190 nan 0.000 0.469 198 D N -0.217 120.216 120.400 0.055 0.000 2.363 198 D HA -0.017 4.785 4.640 0.270 0.000 0.226 198 D C 1.946 178.337 176.300 0.151 0.000 1.020 198 D CA 0.456 54.514 54.000 0.096 0.000 0.892 198 D CB -0.163 40.697 40.800 0.100 0.000 0.900 198 D HN 0.491 nan 8.370 nan 0.000 0.531 199 R N 0.135 120.670 120.500 0.059 0.000 2.320 199 R HA 0.034 4.536 4.340 0.270 0.000 0.211 199 R C 1.567 177.793 176.300 -0.123 0.000 0.931 199 R CA -0.045 56.006 56.100 -0.082 0.000 1.071 199 R CB 0.261 30.496 30.300 -0.108 0.000 1.025 199 R HN -0.021 nan 8.270 nan 0.000 0.495 200 E N 2.005 122.159 120.200 -0.076 0.000 2.065 200 E HA -0.177 4.335 4.350 0.270 0.000 0.201 200 E C -0.834 175.706 176.600 -0.101 0.000 1.016 200 E CA 1.799 58.180 56.400 -0.032 0.000 0.818 200 E CB -0.613 29.124 29.700 0.062 0.000 0.749 200 E HN 0.170 nan 8.360 nan 0.000 0.453 201 P HA -0.149 nan 4.420 nan 0.000 0.218 201 P C 1.237 178.352 177.300 -0.309 0.000 1.148 201 P CA 1.237 64.062 63.100 -0.458 0.000 0.822 201 P CB -0.128 31.203 31.700 -0.615 0.000 0.784 202 L N -2.979 118.077 121.223 -0.277 0.000 2.201 202 L HA -0.055 4.447 4.340 0.270 0.000 0.212 202 L C 2.576 179.330 176.870 -0.195 0.000 1.105 202 L CA 1.286 55.937 54.840 -0.314 0.000 0.775 202 L CB -0.827 40.964 42.059 -0.447 0.000 0.913 202 L HN 0.084 nan 8.230 nan 0.000 0.440 203 W N 1.139 122.284 121.300 -0.258 0.000 2.539 203 W HA -0.061 4.763 4.660 0.274 0.000 0.281 203 W C 2.718 179.147 176.519 -0.149 0.000 1.220 203 W CA 0.456 57.685 57.345 -0.192 0.000 1.332 203 W CB 0.100 29.458 29.460 -0.169 0.000 1.095 203 W HN -0.118 nan 8.180 nan 0.000 0.571 204 R N 0.143 120.520 120.500 -0.205 0.000 2.092 204 R HA -0.132 4.370 4.340 0.270 0.000 0.231 204 R C 1.957 178.000 176.300 -0.429 0.000 1.119 204 R CA 1.787 57.586 56.100 -0.501 0.000 0.970 204 R CB -1.554 28.522 30.300 -0.374 0.000 0.864 204 R HN 0.191 nan 8.270 nan 0.000 0.440 205 F N 1.450 121.165 119.950 -0.391 0.000 2.065 205 F HA -0.103 4.637 4.527 0.355 0.000 0.298 205 F C -0.627 175.133 175.800 -0.067 0.000 1.112 205 F CA 1.513 59.241 58.000 -0.454 0.000 1.212 205 F CB -1.438 37.268 39.000 -0.491 0.000 0.975 205 F HN 0.173 nan 8.300 nan 0.000 0.476 206 P HA -0.140 nan 4.420 nan 0.000 0.220 206 P C 0.984 178.366 177.300 0.136 0.000 1.148 206 P CA 1.424 64.733 63.100 0.348 0.000 0.803 206 P CB -0.200 31.735 31.700 0.390 0.000 0.782 207 N N -0.014 118.585 118.700 -0.168 0.000 2.381 207 N HA -0.095 4.807 4.740 0.270 0.000 0.182 207 N C 1.416 176.899 175.510 -0.044 0.000 1.025 207 N CA 0.836 53.748 53.050 -0.231 0.000 0.888 207 N CB -0.017 38.072 38.487 -0.662 0.000 0.965 207 N HN 0.280 nan 8.380 nan 0.000 0.438 208 E N 0.584 120.821 120.200 0.060 0.000 2.442 208 E HA 0.105 4.617 4.350 0.270 0.000 0.195 208 E C 0.549 177.414 176.600 0.441 0.000 1.030 208 E CA -0.148 56.375 56.400 0.205 0.000 0.869 208 E CB 0.367 30.090 29.700 0.038 0.000 0.857 208 E HN 0.341 nan 8.360 nan 0.000 0.505 209 L N 3.510 125.011 121.223 0.463 0.000 2.485 209 L HA 0.028 4.530 4.340 0.270 0.000 0.275 209 L C -1.903 175.023 176.870 0.093 0.000 1.207 209 L CA -1.133 53.894 54.840 0.311 0.000 0.855 209 L CB 0.087 42.213 42.059 0.112 0.000 1.114 209 L HN -0.174 nan 8.230 nan 0.000 0.485 210 P HA 0.263 nan 4.420 nan 0.000 0.256 210 P C -0.836 176.441 177.300 -0.039 0.000 1.689 210 P CA 0.166 63.267 63.100 0.002 0.000 1.124 210 P CB -0.001 31.691 31.700 -0.014 0.000 1.766 211 I N 1.580 122.036 120.570 -0.190 0.000 2.466 211 I HA 0.469 4.801 4.170 0.270 0.000 0.289 211 I C 0.553 176.421 176.117 -0.415 0.000 1.026 211 I CA -1.101 59.934 61.300 -0.442 0.000 1.078 211 I CB 1.983 39.352 38.000 -1.052 0.000 1.249 211 I HN 0.226 nan 8.210 nan 0.000 0.429 212 A N 4.559 127.169 122.820 -0.349 0.000 2.822 212 A HA -0.069 4.413 4.320 0.270 0.000 0.287 212 A C 1.421 178.957 177.584 -0.082 0.000 1.479 212 A CA 1.031 52.946 52.037 -0.203 0.000 0.779 212 A CB -1.923 16.945 19.000 -0.219 0.000 1.022 212 A HN 2.008 nan 8.150 nan 0.000 0.532 213 G N -1.766 106.991 108.800 -0.072 0.000 2.184 213 G HA2 -0.128 3.994 3.960 0.270 0.000 0.264 213 G HA3 -0.128 3.994 3.960 0.270 0.000 0.264 213 G C -0.158 174.733 174.900 -0.014 0.000 0.975 213 G CA 1.428 46.508 45.100 -0.033 0.000 0.642 213 G HN 2.406 nan 8.290 nan 0.000 0.536 214 E N -0.114 120.075 120.200 -0.019 0.000 2.340 214 E HA 0.667 5.179 4.350 0.270 0.000 0.273 214 E C -3.225 173.387 176.600 0.020 0.000 0.891 214 E CA -2.746 53.664 56.400 0.016 0.000 0.757 214 E CB 2.814 32.540 29.700 0.042 0.000 1.231 214 E HN 0.110 nan 8.360 nan 0.000 0.439 215 P HA 0.088 nan 4.420 nan 0.000 0.275 215 P C 0.234 177.562 177.300 0.048 0.000 1.227 215 P CA -0.119 63.022 63.100 0.068 0.000 0.781 215 P CB 1.427 33.193 31.700 0.110 0.000 0.906 216 A N 3.985 126.827 122.820 0.038 0.000 1.933 216 A HA -0.224 4.258 4.320 0.270 0.000 0.218 216 A C 1.909 179.507 177.584 0.023 0.000 1.175 216 A CA 1.856 53.907 52.037 0.022 0.000 0.628 216 A CB -1.338 17.674 19.000 0.020 0.000 0.814 216 A HN 0.714 nan 8.150 nan 0.000 0.444 217 N N 0.670 119.392 118.700 0.036 0.000 2.120 217 N HA -0.160 4.742 4.740 0.270 0.000 0.188 217 N C 1.462 176.997 175.510 0.043 0.000 1.024 217 N CA 1.906 54.980 53.050 0.041 0.000 0.852 217 N CB -0.555 37.960 38.487 0.047 0.000 1.003 217 N HN 0.391 nan 8.380 nan 0.000 0.424 218 I N 1.111 121.713 120.570 0.053 0.000 2.286 218 I HA -0.097 4.235 4.170 0.270 0.000 0.245 218 I C 2.478 178.575 176.117 -0.033 0.000 1.104 218 I CA 0.420 61.735 61.300 0.025 0.000 1.397 218 I CB -1.152 36.903 38.000 0.092 0.000 1.072 218 I HN -0.045 nan 8.210 nan 0.000 0.417 219 V N 1.751 121.652 119.914 -0.022 0.000 2.282 219 V HA -0.309 3.973 4.120 0.270 0.000 0.249 219 V C 2.887 178.937 176.094 -0.074 0.000 1.057 219 V CA 2.102 64.369 62.300 -0.056 0.000 1.032 219 V CB -1.212 30.588 31.823 -0.038 0.000 0.645 219 V HN 0.472 nan 8.190 nan 0.000 0.447 220 A N -0.605 122.192 122.820 -0.038 0.000 1.902 220 A HA -0.186 4.297 4.320 0.270 0.000 0.217 220 A C 2.252 179.814 177.584 -0.037 0.000 1.181 220 A CA 2.061 54.081 52.037 -0.028 0.000 0.623 220 A CB -0.549 18.453 19.000 0.003 0.000 0.818 220 A HN 0.508 nan 8.150 nan 0.000 0.443 221 L N -0.269 120.934 121.223 -0.034 0.000 2.017 221 L HA -0.151 4.352 4.340 0.270 0.000 0.208 221 L C 2.385 179.156 176.870 -0.164 0.000 1.073 221 L CA 1.692 56.521 54.840 -0.017 0.000 0.745 221 L CB -0.187 41.861 42.059 -0.019 0.000 0.894 221 L HN 0.210 nan 8.230 nan 0.000 0.432 222 V N -0.179 119.521 119.914 -0.356 0.000 2.379 222 V HA -0.233 4.049 4.120 0.270 0.000 0.245 222 V C 2.409 178.119 176.094 -0.641 0.000 1.044 222 V CA 1.866 63.645 62.300 -0.869 0.000 1.036 222 V CB -0.559 30.942 31.823 -0.537 0.000 0.664 222 V HN 0.472 nan 8.190 nan 0.000 0.453 223 E N 0.426 120.448 120.200 -0.297 0.000 2.097 223 E HA -0.260 4.252 4.350 0.270 0.000 0.196 223 E C 2.334 178.878 176.600 -0.093 0.000 1.000 223 E CA 1.495 57.796 56.400 -0.165 0.000 0.804 223 E CB -0.297 29.344 29.700 -0.099 0.000 0.740 223 E HN 0.608 nan 8.360 nan 0.000 0.454 224 A N 1.351 124.141 122.820 -0.050 0.000 1.898 224 A HA -0.200 4.283 4.320 0.270 0.000 0.216 224 A C 2.118 179.819 177.584 0.195 0.000 1.181 224 A CA 1.665 53.749 52.037 0.078 0.000 0.620 224 A CB -0.848 18.222 19.000 0.116 0.000 0.819 224 A HN 0.492 nan 8.150 nan 0.000 0.442 225 Y N -1.890 118.521 120.300 0.185 0.000 2.314 225 Y HA -0.024 4.692 4.550 0.276 0.000 0.293 225 Y C 1.931 177.937 175.900 0.177 0.000 1.129 225 Y CA 0.965 59.202 58.100 0.228 0.000 1.201 225 Y CB -0.780 37.834 38.460 0.257 0.000 0.999 225 Y HN 0.125 nan 8.280 nan 0.000 0.541 226 M N 1.193 120.905 119.600 0.187 0.000 2.175 226 M HA -0.117 4.525 4.480 0.270 0.000 0.264 226 M C 1.915 178.353 176.300 0.230 0.000 1.063 226 M CA 1.588 56.987 55.300 0.166 0.000 1.119 226 M CB -1.512 31.133 32.600 0.075 0.000 1.377 226 M HN 0.537 nan 8.290 nan 0.000 0.415 227 N N -0.214 118.585 118.700 0.166 0.000 2.120 227 N HA -0.231 4.671 4.740 0.270 0.000 0.188 227 N C 1.590 177.201 175.510 0.169 0.000 1.024 227 N CA 1.738 54.869 53.050 0.134 0.000 0.852 227 N CB -0.338 38.201 38.487 0.087 0.000 1.003 227 N HN 0.395 nan 8.380 nan 0.000 0.424 228 W N 0.560 121.904 121.300 0.073 0.000 2.335 228 W HA -0.133 4.686 4.660 0.266 0.000 0.311 228 W C 1.968 178.508 176.519 0.034 0.000 1.213 228 W CA 1.144 58.526 57.345 0.061 0.000 1.274 228 W CB -0.697 28.814 29.460 0.085 0.000 1.148 228 W HN 0.222 nan 8.180 nan 0.000 0.498 229 L N 0.270 121.467 121.223 -0.043 0.000 2.046 229 L HA -0.240 4.262 4.340 0.270 0.000 0.208 229 L C 2.604 179.226 176.870 -0.413 0.000 1.077 229 L CA 2.137 56.737 54.840 -0.399 0.000 0.747 229 L CB -1.212 40.669 42.059 -0.298 0.000 0.896 229 L HN 0.120 nan 8.230 nan 0.000 0.432 230 H N -0.858 118.081 119.070 -0.219 0.000 2.491 230 H HA -0.056 4.663 4.556 0.271 0.000 0.290 230 H C 1.644 176.854 175.328 -0.197 0.000 1.050 230 H CA 1.432 57.377 56.048 -0.172 0.000 1.309 230 H CB 0.293 29.991 29.762 -0.107 0.000 1.392 230 H HN 0.596 nan 8.280 nan 0.000 0.554 231 Q N -0.055 119.651 119.800 -0.157 0.000 2.319 231 Q HA 0.072 4.574 4.340 0.270 0.000 0.209 231 Q C 0.637 176.453 176.000 -0.307 0.000 0.884 231 Q CA -0.179 55.514 55.803 -0.184 0.000 0.938 231 Q CB 0.909 29.568 28.738 -0.131 0.000 1.098 231 Q HN -0.011 nan 8.270 nan 0.000 0.517 232 S N 1.857 117.240 115.700 -0.529 0.000 2.545 232 S HA 0.167 4.799 4.470 0.270 0.000 0.275 232 S C -1.808 172.604 174.600 -0.313 0.000 1.299 232 S CA -1.624 56.229 58.200 -0.577 0.000 1.048 232 S CB 0.814 63.317 63.200 -1.162 0.000 0.938 232 S HN 0.028 nan 8.310 nan 0.000 0.496 233 P HA 0.051 nan 4.420 nan 0.000 0.245 233 P C 0.610 177.870 177.300 -0.067 0.000 1.212 233 P CA -0.006 63.033 63.100 -0.102 0.000 0.774 233 P CB -0.078 31.587 31.700 -0.059 0.000 0.999 234 V N 2.443 122.312 119.914 -0.076 0.000 2.694 234 V HA 0.058 4.340 4.120 0.270 0.000 0.306 234 V C -2.160 173.960 176.094 0.044 0.000 1.054 234 V CA -1.271 61.035 62.300 0.009 0.000 1.161 234 V CB -0.118 31.750 31.823 0.074 0.000 0.916 234 V HN 0.032 nan 8.190 nan 0.000 0.490 235 P HA 0.209 nan 4.420 nan 0.000 0.265 235 P C -1.283 176.221 177.300 0.339 0.000 1.193 235 P CA 0.279 63.496 63.100 0.195 0.000 0.765 235 P CB 0.288 32.074 31.700 0.143 0.000 0.823 236 K N 2.301 122.866 120.400 0.275 0.000 2.371 236 K HA 0.657 5.139 4.320 0.270 0.000 0.251 236 K C -1.299 175.261 176.600 -0.066 0.000 0.934 236 K CA -0.909 55.462 56.287 0.139 0.000 0.798 236 K CB 1.912 34.428 32.500 0.026 0.000 1.204 236 K HN 0.204 nan 8.250 nan 0.000 0.427 237 L N 3.643 124.643 121.223 -0.370 0.000 2.372 237 L HA 0.446 4.948 4.340 0.270 0.000 0.274 237 L C -1.936 174.647 176.870 -0.479 0.000 0.988 237 L CA -0.827 53.597 54.840 -0.693 0.000 0.833 237 L CB 1.476 42.638 42.059 -1.494 0.000 1.236 237 L HN 0.554 nan 8.230 nan 0.000 0.410 238 L N 5.623 126.620 121.223 -0.377 0.000 2.298 238 L HA 0.626 5.128 4.340 0.270 0.000 0.284 238 L C -1.348 175.415 176.870 -0.178 0.000 1.013 238 L CA 0.052 54.823 54.840 -0.115 0.000 0.824 238 L CB 0.810 42.904 42.059 0.058 0.000 1.221 238 L HN 0.409 nan 8.230 nan 0.000 0.418 239 F N 5.484 125.498 119.950 0.107 0.000 2.394 239 F HA 0.604 5.291 4.527 0.268 0.000 0.340 239 F C -0.040 175.876 175.800 0.193 0.000 1.105 239 F CA -0.012 58.032 58.000 0.073 0.000 1.124 239 F CB 0.942 39.933 39.000 -0.016 0.000 1.145 239 F HN 0.542 nan 8.300 nan 0.000 0.505 240 W N 1.543 122.930 121.300 0.146 0.000 3.107 240 W HA 0.819 5.636 4.660 0.263 0.000 0.331 240 W C -1.036 175.517 176.519 0.057 0.000 1.204 240 W CA -1.728 55.664 57.345 0.078 0.000 1.184 240 W CB 1.191 30.671 29.460 0.033 0.000 1.421 240 W HN 0.765 nan 8.180 nan 0.000 0.544 241 G N 0.377 109.278 108.800 0.168 0.000 2.714 241 G HA2 0.641 4.763 3.960 0.270 0.000 0.292 241 G HA3 0.641 4.763 3.960 0.270 0.000 0.292 241 G C -1.694 173.324 174.900 0.196 0.000 1.308 241 G CA -0.807 44.294 45.100 0.002 0.000 0.964 241 G HN 0.361 nan 8.290 nan 0.000 0.484 242 T N 1.914 116.519 114.554 0.084 0.000 2.809 242 T HA 0.481 4.993 4.350 0.270 0.000 0.284 242 T C -1.794 172.925 174.700 0.032 0.000 0.992 242 T CA -1.063 61.107 62.100 0.117 0.000 0.957 242 T CB 2.605 71.547 68.868 0.124 0.000 0.942 242 T HN 0.362 nan 8.240 nan 0.000 0.439 243 P HA 0.188 nan 4.420 nan 0.000 0.255 243 P C 0.854 178.183 177.300 0.049 0.000 1.248 243 P CA 0.274 63.390 63.100 0.027 0.000 0.807 243 P CB -0.018 31.662 31.700 -0.034 0.000 1.150 244 G N -0.754 108.080 108.800 0.057 0.000 2.804 244 G HA2 -0.170 3.952 3.960 0.270 0.000 0.230 244 G HA3 -0.170 3.952 3.960 0.270 0.000 0.230 244 G C 0.229 175.152 174.900 0.039 0.000 1.386 244 G CA -0.188 44.953 45.100 0.069 0.000 0.875 244 G HN 0.096 nan 8.290 nan 0.000 0.557 245 V N -0.541 119.390 119.914 0.027 0.000 4.178 245 V HA 0.251 4.533 4.120 0.270 0.000 0.173 245 V C 2.463 178.432 176.094 -0.209 0.000 1.265 245 V CA 0.877 63.144 62.300 -0.055 0.000 1.269 245 V CB -0.523 31.288 31.823 -0.019 0.000 1.466 245 V HN 0.620 nan 8.190 nan 0.000 0.573 246 L N 0.688 121.817 121.223 -0.157 0.000 2.217 246 L HA 0.147 4.649 4.340 0.270 0.000 0.211 246 L C 0.373 177.192 176.870 -0.084 0.000 1.107 246 L CA 1.118 55.895 54.840 -0.105 0.000 0.783 246 L CB 0.125 42.152 42.059 -0.054 0.000 0.919 246 L HN 0.286 nan 8.230 nan 0.000 0.442 247 I N 1.238 121.754 120.570 -0.091 0.000 2.623 247 I HA 0.293 4.625 4.170 0.270 0.000 0.275 247 I C -2.358 173.736 176.117 -0.039 0.000 1.108 247 I CA -2.066 59.158 61.300 -0.127 0.000 1.120 247 I CB 0.729 38.632 38.000 -0.162 0.000 1.249 247 I HN -0.181 nan 8.210 nan 0.000 0.500 248 P HA 0.263 nan 4.420 nan 0.000 0.274 248 P C -2.163 175.088 177.300 -0.082 0.000 1.246 248 P CA -1.239 61.846 63.100 -0.024 0.000 0.795 248 P CB 0.444 32.121 31.700 -0.037 0.000 1.006 249 P HA -0.215 nan 4.420 nan 0.000 0.216 249 P C 1.462 178.526 177.300 -0.393 0.000 1.154 249 P CA 2.442 65.347 63.100 -0.324 0.000 0.865 249 P CB -0.492 31.146 31.700 -0.105 0.000 0.789 250 A N -0.513 122.176 122.820 -0.219 0.000 2.015 250 A HA -0.173 4.309 4.320 0.270 0.000 0.219 250 A C 2.126 179.591 177.584 -0.198 0.000 1.163 250 A CA 1.342 53.262 52.037 -0.194 0.000 0.646 250 A CB -0.828 18.101 19.000 -0.118 0.000 0.806 250 A HN 0.075 nan 8.150 nan 0.000 0.448 251 E N 0.075 120.163 120.200 -0.188 0.000 2.072 251 E HA -0.053 4.459 4.350 0.270 0.000 0.190 251 E C 2.352 178.831 176.600 -0.201 0.000 0.982 251 E CA 1.122 57.419 56.400 -0.172 0.000 0.803 251 E CB -0.655 28.948 29.700 -0.162 0.000 0.755 251 E HN 0.548 nan 8.360 nan 0.000 0.453 252 A N 1.650 124.295 122.820 -0.292 0.000 1.908 252 A HA -0.143 4.339 4.320 0.270 0.000 0.218 252 A C 2.413 179.773 177.584 -0.374 0.000 1.181 252 A CA 2.201 54.020 52.037 -0.363 0.000 0.627 252 A CB -0.568 18.025 19.000 -0.679 0.000 0.818 252 A HN 0.265 nan 8.150 nan 0.000 0.445 253 A N -0.491 122.075 122.820 -0.423 0.000 1.930 253 A HA -0.114 4.368 4.320 0.270 0.000 0.217 253 A C 2.224 179.705 177.584 -0.171 0.000 1.175 253 A CA 1.479 53.340 52.037 -0.294 0.000 0.627 253 A CB -0.413 18.418 19.000 -0.282 0.000 0.815 253 A HN 0.539 nan 8.150 nan 0.000 0.443 254 R N -0.555 119.859 120.500 -0.145 0.000 2.081 254 R HA -0.040 4.462 4.340 0.270 0.000 0.235 254 R C 1.989 178.257 176.300 -0.052 0.000 1.131 254 R CA 1.524 57.574 56.100 -0.084 0.000 0.960 254 R CB -0.487 29.769 30.300 -0.073 0.000 0.856 254 R HN 0.512 nan 8.270 nan 0.000 0.436 255 L N -0.062 121.127 121.223 -0.057 0.000 2.141 255 L HA -0.122 4.380 4.340 0.270 0.000 0.209 255 L C 2.612 179.452 176.870 -0.051 0.000 1.094 255 L CA 1.015 55.839 54.840 -0.028 0.000 0.763 255 L CB -0.542 41.527 42.059 0.017 0.000 0.908 255 L HN 0.255 nan 8.230 nan 0.000 0.437 256 A N -0.157 122.619 122.820 -0.073 0.000 1.940 256 A HA -0.204 4.278 4.320 0.270 0.000 0.219 256 A C 2.227 179.781 177.584 -0.049 0.000 1.176 256 A CA 1.697 53.695 52.037 -0.065 0.000 0.631 256 A CB -0.268 18.683 19.000 -0.081 0.000 0.814 256 A HN 0.361 nan 8.150 nan 0.000 0.446 257 E N -0.847 119.325 120.200 -0.046 0.000 2.170 257 E HA -0.039 4.473 4.350 0.270 0.000 0.191 257 E C 2.188 178.779 176.600 -0.016 0.000 0.981 257 E CA 1.180 57.561 56.400 -0.032 0.000 0.830 257 E CB -0.386 29.293 29.700 -0.034 0.000 0.775 257 E HN 0.551 nan 8.360 nan 0.000 0.470 258 S N -0.215 115.486 115.700 0.002 0.000 2.456 258 S HA 0.105 4.737 4.470 0.270 0.000 0.224 258 S C 0.975 175.591 174.600 0.026 0.000 1.035 258 S CA -0.187 58.044 58.200 0.051 0.000 0.940 258 S CB 0.060 63.353 63.200 0.155 0.000 0.799 258 S HN 0.028 nan 8.310 nan 0.000 0.508 259 L N 3.017 124.196 121.223 -0.075 0.000 2.410 259 L HA 0.310 4.812 4.340 0.270 0.000 0.273 259 L C -2.377 174.431 176.870 -0.103 0.000 1.152 259 L CA -1.837 52.902 54.840 -0.168 0.000 0.855 259 L CB 0.332 42.260 42.059 -0.218 0.000 1.129 259 L HN 0.148 nan 8.230 nan 0.000 0.463 260 P HA 0.050 nan 4.420 nan 0.000 0.271 260 P C -0.066 177.197 177.300 -0.060 0.000 1.218 260 P CA -0.047 63.006 63.100 -0.078 0.000 0.780 260 P CB 0.393 32.036 31.700 -0.095 0.000 0.901 261 N N -0.269 118.412 118.700 -0.032 0.000 2.735 261 N HA -0.177 4.725 4.740 0.270 0.000 0.248 261 N C -1.266 174.256 175.510 0.022 0.000 1.083 261 N CA 0.391 53.441 53.050 0.001 0.000 0.703 261 N CB -1.544 36.944 38.487 0.001 0.000 1.005 261 N HN 0.436 nan 8.380 nan 0.000 0.550 262 C N 0.960 120.256 119.300 -0.006 0.000 2.345 262 C HA 0.631 5.253 4.460 0.270 0.000 0.323 262 C C 0.191 175.164 174.990 -0.029 0.000 1.276 262 C CA -0.980 58.025 59.018 -0.022 0.000 1.543 262 C CB 0.528 28.237 27.740 -0.051 0.000 2.211 262 C HN 0.379 nan 8.230 nan 0.000 0.493 263 K N 4.145 124.510 120.400 -0.059 0.000 2.206 263 K HA 0.598 5.080 4.320 0.270 0.000 0.264 263 K C -0.055 176.455 176.600 -0.149 0.000 0.967 263 K CA -0.045 56.191 56.287 -0.086 0.000 0.844 263 K CB 1.180 33.624 32.500 -0.093 0.000 1.099 263 K HN 0.841 nan 8.250 nan 0.000 0.441 264 T N -0.259 114.250 114.554 -0.075 0.000 2.859 264 T HA 0.515 5.028 4.350 0.270 0.000 0.281 264 T C -0.481 174.212 174.700 -0.012 0.000 1.005 264 T CA -0.803 61.294 62.100 -0.005 0.000 1.025 264 T CB 1.504 70.454 68.868 0.135 0.000 0.977 264 T HN 0.196 nan 8.240 nan 0.000 0.458 265 V N 2.710 122.571 119.914 -0.088 0.000 2.482 265 V HA 0.355 4.637 4.120 0.270 0.000 0.295 265 V C -0.552 175.357 176.094 -0.309 0.000 1.026 265 V CA -0.908 61.290 62.300 -0.170 0.000 0.856 265 V CB 1.554 33.168 31.823 -0.348 0.000 1.001 265 V HN 1.044 nan 8.190 nan 0.000 0.424 266 D N 4.092 124.229 120.400 -0.438 0.000 2.325 266 D HA 0.197 4.999 4.640 0.270 0.000 0.251 266 D C 0.890 176.856 176.300 -0.555 0.000 1.196 266 D CA -0.255 53.121 54.000 -1.039 0.000 0.866 266 D CB 1.349 41.741 40.800 -0.681 0.000 1.101 266 D HN 0.615 nan 8.370 nan 0.000 0.476 267 I N 1.380 121.631 120.570 -0.533 0.000 3.793 267 I HA 0.396 4.728 4.170 0.270 0.000 0.315 267 I C 1.078 177.056 176.117 -0.231 0.000 1.275 267 I CA 0.180 61.329 61.300 -0.251 0.000 1.214 267 I CB -0.120 37.788 38.000 -0.152 0.000 1.018 267 I HN 0.487 nan 8.210 nan 0.000 0.439 268 G N 1.446 110.061 108.800 -0.308 0.000 2.499 268 G HA2 -0.219 3.903 3.960 0.270 0.000 0.232 268 G HA3 -0.219 3.903 3.960 0.270 0.000 0.232 268 G C -2.593 172.219 174.900 -0.146 0.000 1.251 268 G CA -0.422 44.561 45.100 -0.196 0.000 0.917 268 G HN 0.325 nan 8.290 nan 0.000 0.580 269 P HA 0.480 nan 4.420 nan 0.000 0.265 269 P C 0.364 177.633 177.300 -0.052 0.000 1.193 269 P CA 1.454 64.522 63.100 -0.054 0.000 0.765 269 P CB 0.989 32.665 31.700 -0.039 0.000 0.823 270 G N 1.318 110.099 108.800 -0.031 0.000 2.596 270 G HA2 0.419 4.541 3.960 0.270 0.000 0.296 270 G HA3 0.419 4.541 3.960 0.270 0.000 0.296 270 G C -0.899 174.006 174.900 0.008 0.000 1.513 270 G CA -0.518 44.574 45.100 -0.014 0.000 0.851 270 G HN 0.402 nan 8.290 nan 0.000 0.548 271 L N -0.660 120.581 121.223 0.030 0.000 3.194 271 L HA 0.447 4.950 4.340 0.270 0.000 0.183 271 L C 1.858 178.790 176.870 0.103 0.000 1.359 271 L CA -0.072 54.800 54.840 0.054 0.000 1.759 271 L CB 0.017 42.108 42.059 0.052 0.000 1.854 271 L HN 0.709 nan 8.230 nan 0.000 0.906 272 H N -1.492 117.581 119.070 0.005 0.000 2.430 272 H HA 0.158 4.863 4.556 0.248 0.000 0.297 272 H C -0.014 175.236 175.328 -0.131 0.000 1.016 272 H CA 0.318 56.298 56.048 -0.114 0.000 1.294 272 H CB 0.280 29.865 29.762 -0.294 0.000 1.465 272 H HN 0.176 nan 8.280 nan 0.000 0.547 273 Y N 2.453 122.776 120.300 0.038 0.000 2.667 273 Y HA 0.146 4.841 4.550 0.241 0.000 0.340 273 Y C 1.098 176.883 175.900 -0.191 0.000 1.303 273 Y CA -0.233 57.794 58.100 -0.123 0.000 1.769 273 Y CB -0.220 38.237 38.460 -0.003 0.000 1.804 273 Y HN 0.216 nan 8.280 nan 0.000 0.451 274 L N -0.160 120.937 121.223 -0.209 0.000 2.127 274 L HA -0.268 4.234 4.340 0.270 0.000 0.211 274 L C 1.737 178.505 176.870 -0.170 0.000 1.089 274 L CA 1.197 55.946 54.840 -0.152 0.000 0.757 274 L CB -0.299 41.672 42.059 -0.146 0.000 0.899 274 L HN 0.468 nan 8.230 nan 0.000 0.434 275 Q N -0.144 119.503 119.800 -0.256 0.000 2.234 275 Q HA -0.171 4.331 4.340 0.270 0.000 0.206 275 Q C 1.963 177.891 176.000 -0.121 0.000 0.980 275 Q CA 1.077 56.747 55.803 -0.222 0.000 0.869 275 Q CB -0.094 28.432 28.738 -0.353 0.000 0.912 275 Q HN 0.397 nan 8.270 nan 0.000 0.436 276 E N 0.014 120.178 120.200 -0.059 0.000 2.385 276 E HA -0.059 4.453 4.350 0.270 0.000 0.194 276 E C 0.763 177.360 176.600 -0.005 0.000 1.013 276 E CA 0.503 56.901 56.400 -0.003 0.000 0.866 276 E CB 0.256 29.991 29.700 0.058 0.000 0.832 276 E HN 0.418 nan 8.360 nan 0.000 0.500 277 D N 0.412 120.798 120.400 -0.023 0.000 2.262 277 D HA -0.031 4.771 4.640 0.270 0.000 0.212 277 D C 0.522 176.794 176.300 -0.046 0.000 0.964 277 D CA 0.615 54.599 54.000 -0.025 0.000 0.875 277 D CB 0.331 41.116 40.800 -0.025 0.000 0.996 277 D HN -0.026 nan 8.370 nan 0.000 0.497 278 N N 0.064 118.719 118.700 -0.075 0.000 2.687 278 N HA 0.105 5.007 4.740 0.270 0.000 0.275 278 N C -2.193 173.246 175.510 -0.117 0.000 1.789 278 N CA -1.285 51.714 53.050 -0.086 0.000 0.806 278 N CB 1.364 39.794 38.487 -0.095 0.000 1.256 278 N HN -0.145 nan 8.380 nan 0.000 0.500 279 P HA -0.046 nan 4.420 nan 0.000 0.218 279 P C 0.523 177.748 177.300 -0.125 0.000 1.149 279 P CA 1.016 64.060 63.100 -0.094 0.000 0.817 279 P CB 0.697 32.377 31.700 -0.032 0.000 0.785 280 D N -0.341 120.014 120.400 -0.075 0.000 2.144 280 D HA -0.091 4.711 4.640 0.270 0.000 0.200 280 D C 2.020 178.156 176.300 -0.274 0.000 0.978 280 D CA 0.674 54.604 54.000 -0.117 0.000 0.833 280 D CB -0.619 40.221 40.800 0.067 0.000 0.961 280 D HN 0.081 nan 8.370 nan 0.000 0.470 281 L N 0.854 121.979 121.223 -0.163 0.000 2.056 281 L HA -0.055 4.447 4.340 0.270 0.000 0.207 281 L C 2.142 178.909 176.870 -0.172 0.000 1.078 281 L CA 1.165 55.932 54.840 -0.123 0.000 0.749 281 L CB -0.362 41.661 42.059 -0.060 0.000 0.901 281 L HN -0.053 nan 8.230 nan 0.000 0.433 282 I N -0.661 119.708 120.570 -0.335 0.000 2.179 282 I HA -0.234 4.098 4.170 0.270 0.000 0.242 282 I C 2.463 178.342 176.117 -0.396 0.000 1.088 282 I CA 1.446 62.338 61.300 -0.681 0.000 1.357 282 I CB -1.132 36.404 38.000 -0.774 0.000 1.051 282 I HN 0.402 nan 8.210 nan 0.000 0.409 283 G N 0.457 109.038 108.800 -0.364 0.000 2.418 283 G HA2 -0.271 3.851 3.960 0.270 0.000 0.217 283 G HA3 -0.271 3.851 3.960 0.270 0.000 0.217 283 G C 1.815 176.537 174.900 -0.296 0.000 1.158 283 G CA 1.085 46.001 45.100 -0.307 0.000 0.771 283 G HN 0.506 nan 8.290 nan 0.000 0.545 284 S N 0.538 115.920 115.700 -0.531 0.000 2.383 284 S HA -0.052 4.580 4.470 0.270 0.000 0.227 284 S C 1.974 176.602 174.600 0.047 0.000 1.026 284 S CA 1.516 59.646 58.200 -0.117 0.000 0.981 284 S CB -0.248 62.914 63.200 -0.063 0.000 0.818 284 S HN 0.400 nan 8.310 nan 0.000 0.472 285 E N 1.304 121.545 120.200 0.069 0.000 2.106 285 E HA 0.011 4.523 4.350 0.270 0.000 0.192 285 E C 2.136 178.871 176.600 0.224 0.000 0.984 285 E CA 1.008 57.511 56.400 0.172 0.000 0.806 285 E CB -0.367 29.495 29.700 0.271 0.000 0.750 285 E HN 0.609 nan 8.360 nan 0.000 0.458 286 I N 1.335 122.048 120.570 0.238 0.000 2.163 286 I HA -0.281 4.051 4.170 0.270 0.000 0.243 286 I C 2.612 178.916 176.117 0.312 0.000 1.085 286 I CA 1.192 62.658 61.300 0.276 0.000 1.347 286 I CB -0.392 37.725 38.000 0.194 0.000 1.044 286 I HN 0.007 nan 8.210 nan 0.000 0.408 287 A N 0.770 123.720 122.820 0.217 0.000 1.908 287 A HA -0.204 4.278 4.320 0.270 0.000 0.218 287 A C 2.400 180.098 177.584 0.191 0.000 1.181 287 A CA 1.435 53.589 52.037 0.194 0.000 0.627 287 A CB -0.535 18.592 19.000 0.210 0.000 0.818 287 A HN 0.292 nan 8.150 nan 0.000 0.445 288 R N -2.013 118.608 120.500 0.202 0.000 2.096 288 R HA -0.198 4.304 4.340 0.270 0.000 0.235 288 R C 1.989 178.421 176.300 0.221 0.000 1.127 288 R CA 1.619 57.829 56.100 0.184 0.000 0.968 288 R CB -0.549 29.846 30.300 0.160 0.000 0.861 288 R HN 0.852 nan 8.270 nan 0.000 0.440 289 W N 1.407 122.728 121.300 0.035 0.000 2.658 289 W HA 0.039 4.861 4.660 0.270 0.000 0.263 289 W C 1.438 177.961 176.519 0.006 0.000 1.274 289 W CA 0.390 57.747 57.345 0.020 0.000 1.343 289 W CB -0.102 29.366 29.460 0.014 0.000 1.106 289 W HN -0.077 nan 8.180 nan 0.000 0.615 290 L N 1.257 122.467 121.223 -0.021 0.000 2.056 290 L HA -0.110 4.392 4.340 0.270 0.000 0.207 290 L C -0.328 176.440 176.870 -0.170 0.000 1.078 290 L CA 1.089 55.751 54.840 -0.296 0.000 0.749 290 L CB -2.104 39.698 42.059 -0.428 0.000 0.901 290 L HN -0.114 nan 8.230 nan 0.000 0.433 291 P HA -0.175 nan 4.420 nan 0.000 0.215 291 P C 1.338 178.651 177.300 0.022 0.000 1.153 291 P CA 1.681 64.811 63.100 0.051 0.000 0.853 291 P CB -0.005 31.731 31.700 0.061 0.000 0.788 292 A N -1.016 121.781 122.820 -0.038 0.000 2.209 292 A HA -0.063 4.419 4.320 0.270 0.000 0.212 292 A C 1.939 179.497 177.584 -0.045 0.000 1.158 292 A CA 0.882 52.910 52.037 -0.016 0.000 0.742 292 A CB -1.401 17.587 19.000 -0.019 0.000 0.790 292 A HN 0.155 nan 8.150 nan 0.000 0.472 293 L N -1.835 119.288 121.223 -0.167 0.000 2.418 293 L HA -0.053 4.449 4.340 0.270 0.000 0.218 293 L C 2.334 179.169 176.870 -0.058 0.000 1.125 293 L CA 0.992 55.717 54.840 -0.192 0.000 0.835 293 L CB -0.601 41.218 42.059 -0.399 0.000 0.953 293 L HN 0.577 nan 8.230 nan 0.000 0.454 294 H N -0.255 118.783 119.070 -0.054 0.000 2.321 294 H HA -0.126 4.591 4.556 0.269 0.000 0.300 294 H C 1.323 176.638 175.328 -0.022 0.000 1.087 294 H CA 1.141 57.178 56.048 -0.019 0.000 1.319 294 H CB -0.025 29.750 29.762 0.022 0.000 1.379 294 H HN 0.186 nan 8.280 nan 0.000 0.501 295 H N 0.368 119.358 119.070 -0.133 0.000 2.928 295 H HA -0.035 4.683 4.556 0.270 0.000 0.338 295 H C -0.579 174.564 175.328 -0.309 0.000 1.047 295 H CA 0.341 56.224 56.048 -0.275 0.000 1.435 295 H CB 0.062 29.646 29.762 -0.296 0.000 1.428 295 H HN 0.567 nan 8.280 nan 0.000 0.590 296 H N 4.206 122.687 119.070 -0.981 0.000 2.556 296 H HA 0.151 4.870 4.556 0.272 0.000 0.310 296 H C -0.222 174.669 175.328 -0.729 0.000 1.057 296 H CA -0.860 54.823 56.048 -0.609 0.000 1.264 296 H CB 0.374 29.914 29.762 -0.370 0.000 1.404 296 H HN 0.712 nan 8.280 nan 0.000 0.462 297 H N 0.000 119.108 119.070 0.063 0.000 2.539 297 H HA 0.000 4.718 4.556 0.269 0.000 0.296 297 H CA 0.000 56.087 56.048 0.066 0.000 1.023 297 H CB 0.000 29.855 29.762 0.155 0.000 1.292 297 H HN 0.000 nan 8.280 nan 0.000 0.496