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 2nvl_1_D DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVXTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLHAESATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.003 0.000 1.055 4 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 4 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 5 I N 1.511 122.095 120.570 0.024 0.000 2.918 5 I HA 0.837 5.006 4.170 -0.000 0.000 0.316 5 I C -2.354 173.827 176.117 0.107 0.000 1.001 5 I CA -2.376 58.989 61.300 0.108 0.000 1.142 5 I CB 0.481 38.571 38.000 0.150 0.000 1.356 5 I HN 0.259 nan 8.210 nan 0.000 0.524 6 P HA 0.427 nan 4.420 nan 0.000 0.277 6 P C -1.210 176.166 177.300 0.126 0.000 1.271 6 P CA -0.451 62.717 63.100 0.113 0.000 0.795 6 P CB 0.602 32.366 31.700 0.106 0.000 1.101 7 L N 0.603 121.875 121.223 0.082 0.000 2.346 7 L HA 0.440 4.779 4.340 -0.000 0.000 0.276 7 L C 0.458 177.363 176.870 0.058 0.000 1.006 7 L CA -1.080 53.797 54.840 0.062 0.000 0.817 7 L CB 1.252 43.332 42.059 0.035 0.000 1.272 7 L HN 0.303 nan 8.230 nan 0.000 0.421 8 I N 3.031 123.629 120.570 0.046 0.000 2.906 8 I HA -0.121 4.049 4.170 -0.000 0.000 0.301 8 I C 1.340 177.469 176.117 0.020 0.000 1.221 8 I CA 1.710 63.028 61.300 0.030 0.000 1.435 8 I CB 0.397 38.408 38.000 0.018 0.000 1.345 8 I HN 1.003 nan 8.210 nan 0.000 0.558 9 G N 4.301 113.108 108.800 0.013 0.000 2.195 9 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.246 9 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.246 9 G C 0.167 175.071 174.900 0.006 0.000 0.984 9 G CA -0.234 44.867 45.100 0.002 0.000 0.633 9 G HN 0.619 nan 8.290 nan 0.000 0.525 10 E N 0.365 120.576 120.200 0.019 0.000 2.349 10 E HA 0.440 4.790 4.350 -0.000 0.000 0.265 10 E C 0.736 177.354 176.600 0.030 0.000 1.064 10 E CA -0.816 55.596 56.400 0.019 0.000 0.886 10 E CB 0.791 30.503 29.700 0.019 0.000 1.036 10 E HN 0.281 nan 8.360 nan 0.000 0.413 11 R N 1.847 122.364 120.500 0.028 0.000 2.538 11 R HA -0.028 4.312 4.340 -0.000 0.000 0.282 11 R C -0.337 176.016 176.300 0.089 0.000 1.009 11 R CA -0.101 56.034 56.100 0.058 0.000 1.063 11 R CB 0.187 30.517 30.300 0.050 0.000 0.945 11 R HN 0.417 nan 8.270 nan 0.000 0.414 12 F N 6.778 126.741 119.950 0.022 0.000 2.604 12 F HA -0.004 4.523 4.527 -0.000 0.000 0.393 12 F C -1.634 174.195 175.800 0.048 0.000 1.043 12 F CA -1.019 57.011 58.000 0.050 0.000 1.227 12 F CB 0.369 39.438 39.000 0.115 0.000 1.016 12 F HN 0.470 nan 8.300 nan 0.000 0.556 13 P HA -0.044 nan 4.420 nan 0.000 0.264 13 P C -0.910 176.353 177.300 -0.061 0.000 1.193 13 P CA 0.095 63.019 63.100 -0.294 0.000 0.763 13 P CB 0.490 31.941 31.700 -0.416 0.000 0.810 14 E N 4.089 124.306 120.200 0.028 0.000 2.415 14 E HA 0.270 4.620 4.350 -0.000 0.000 0.263 14 E C -0.137 176.501 176.600 0.063 0.000 0.995 14 E CA 0.508 56.959 56.400 0.086 0.000 0.915 14 E CB -0.138 29.593 29.700 0.052 0.000 0.951 14 E HN 0.397 nan 8.360 nan 0.000 0.449 15 M N 1.614 121.273 119.600 0.098 0.000 2.569 15 M HA 0.430 4.909 4.480 -0.000 0.000 0.287 15 M C -1.290 175.040 176.300 0.050 0.000 1.130 15 M CA -0.902 54.435 55.300 0.063 0.000 0.885 15 M CB 1.705 34.342 32.600 0.062 0.000 1.759 15 M HN 0.057 nan 8.290 nan 0.000 0.515 16 E N 2.640 122.851 120.200 0.019 0.000 2.174 16 E HA 0.611 4.961 4.350 -0.000 0.000 0.282 16 E C -0.936 175.657 176.600 -0.012 0.000 0.992 16 E CA -0.271 56.127 56.400 -0.004 0.000 0.803 16 E CB 2.277 31.973 29.700 -0.008 0.000 1.090 16 E HN 0.655 nan 8.360 nan 0.000 0.396 17 V N 0.390 120.283 119.914 -0.035 0.000 2.823 17 V HA 0.635 4.755 4.120 -0.000 0.000 0.312 17 V C -0.100 175.958 176.094 -0.060 0.000 1.072 17 V CA -0.815 61.462 62.300 -0.039 0.000 0.937 17 V CB 2.039 33.840 31.823 -0.036 0.000 1.013 17 V HN 0.459 nan 8.190 nan 0.000 0.430 18 T N 3.363 117.886 114.554 -0.052 0.000 2.749 18 T HA 0.670 5.020 4.350 -0.000 0.000 0.287 18 T C 0.264 174.927 174.700 -0.062 0.000 0.970 18 T CA 0.135 62.197 62.100 -0.064 0.000 0.980 18 T CB 1.022 69.850 68.868 -0.067 0.000 0.924 18 T HN 1.258 nan 8.240 nan 0.000 0.456 19 T N -1.140 113.373 114.554 -0.068 0.000 2.927 19 T HA 0.403 4.753 4.350 -0.000 0.000 0.286 19 T C 0.554 175.238 174.700 -0.028 0.000 1.040 19 T CA -0.867 61.204 62.100 -0.049 0.000 1.010 19 T CB 1.391 70.200 68.868 -0.098 0.000 1.177 19 T HN 0.432 nan 8.240 nan 0.000 0.546 20 D N -1.384 119.023 120.400 0.012 0.000 2.352 20 D HA -0.027 4.612 4.640 -0.000 0.000 0.232 20 D C 0.865 177.271 176.300 0.177 0.000 1.055 20 D CA 0.501 54.532 54.000 0.051 0.000 0.891 20 D CB -0.640 40.213 40.800 0.089 0.000 0.897 20 D HN 0.840 nan 8.370 nan 0.000 0.529 21 H N -1.076 117.954 119.070 -0.066 0.000 2.893 21 H HA 0.426 4.982 4.556 -0.000 0.000 0.270 21 H C 0.909 176.192 175.328 -0.074 0.000 1.095 21 H CA -0.209 55.800 56.048 -0.066 0.000 1.186 21 H CB 1.175 30.898 29.762 -0.064 0.000 1.562 21 H HN 0.300 nan 8.280 nan 0.000 0.536 22 G N 0.726 109.542 108.800 0.026 0.000 2.373 22 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.634 22 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.634 22 G C -1.056 173.804 174.900 -0.067 0.000 1.267 22 G CA -0.667 44.417 45.100 -0.027 0.000 1.008 22 G HN 0.045 nan 8.290 nan 0.000 0.497 23 V N 1.757 121.629 119.914 -0.069 0.000 2.508 23 V HA 0.540 4.660 4.120 -0.000 0.000 0.281 23 V C 1.130 177.147 176.094 -0.129 0.000 1.041 23 V CA 0.496 62.746 62.300 -0.083 0.000 1.016 23 V CB 0.406 32.197 31.823 -0.054 0.000 0.984 23 V HN 1.006 nan 8.190 nan 0.000 0.478 24 I N 1.837 122.303 120.570 -0.173 0.000 2.934 24 I HA 0.745 4.915 4.170 -0.000 0.000 0.306 24 I C -0.808 175.214 176.117 -0.157 0.000 1.110 24 I CA -1.386 59.762 61.300 -0.254 0.000 1.019 24 I CB 2.444 40.075 38.000 -0.615 0.000 1.227 24 I HN 0.461 nan 8.210 nan 0.000 0.434 25 K N 4.155 124.489 120.400 -0.111 0.000 2.213 25 K HA 0.670 4.989 4.320 -0.000 0.000 0.270 25 K C -1.631 174.954 176.600 -0.026 0.000 1.002 25 K CA -0.394 55.871 56.287 -0.036 0.000 0.868 25 K CB 1.347 33.846 32.500 -0.001 0.000 1.093 25 K HN 0.702 nan 8.250 nan 0.000 0.454 26 L N 7.005 128.241 121.223 0.020 0.000 2.329 26 L HA 0.491 4.830 4.340 -0.000 0.000 0.279 26 L C -1.648 175.361 176.870 0.232 0.000 1.014 26 L CA -2.075 52.793 54.840 0.046 0.000 0.814 26 L CB 2.104 44.166 42.059 0.005 0.000 1.257 26 L HN 0.672 nan 8.230 nan 0.000 0.424 27 P HA 0.054 nan 4.420 nan 0.000 0.255 27 P C 0.219 177.616 177.300 0.162 0.000 1.248 27 P CA 0.090 63.329 63.100 0.232 0.000 0.807 27 P CB 0.341 32.306 31.700 0.441 0.000 1.150 28 D N -0.086 120.376 120.400 0.103 0.000 2.172 28 D HA -0.239 4.400 4.640 -0.000 0.000 0.196 28 D C 1.823 178.118 176.300 -0.008 0.000 0.999 28 D CA 1.487 55.518 54.000 0.051 0.000 0.856 28 D CB -1.290 39.530 40.800 0.033 0.000 0.934 28 D HN 0.378 nan 8.370 nan 0.000 0.453 29 H N -1.324 117.635 119.070 -0.185 0.000 2.421 29 H HA -0.136 4.419 4.556 -0.000 0.000 0.298 29 H C 1.289 176.323 175.328 -0.490 0.000 1.087 29 H CA 1.528 57.347 56.048 -0.381 0.000 1.330 29 H CB -0.049 29.376 29.762 -0.562 0.000 1.388 29 H HN 0.272 nan 8.280 nan 0.000 0.526 30 Y N -1.760 118.503 120.300 -0.062 0.000 2.389 30 Y HA 0.028 4.578 4.550 -0.001 0.000 0.292 30 Y C 2.556 178.468 175.900 0.021 0.000 1.117 30 Y CA 0.557 58.643 58.100 -0.023 0.000 1.195 30 Y CB -0.060 38.449 38.460 0.081 0.000 1.076 30 Y HN 0.030 nan 8.280 nan 0.000 0.548 31 V N -0.404 119.609 119.914 0.164 0.000 2.287 31 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 31 V C 2.229 178.344 176.094 0.034 0.000 1.053 31 V CA 2.320 64.678 62.300 0.097 0.000 1.027 31 V CB -0.940 30.934 31.823 0.084 0.000 0.646 31 V HN 0.377 nan 8.190 nan 0.000 0.447 32 S N -0.340 115.348 115.700 -0.020 0.000 2.380 32 S HA -0.346 4.123 4.470 -0.000 0.000 0.229 32 S C 1.806 176.375 174.600 -0.053 0.000 1.043 32 S CA 1.967 60.133 58.200 -0.056 0.000 1.038 32 S CB -0.421 62.708 63.200 -0.119 0.000 0.872 32 S HN 0.732 nan 8.310 nan 0.000 0.456 33 Q N 0.111 119.871 119.800 -0.067 0.000 2.444 33 Q HA 0.266 4.606 4.340 -0.000 0.000 0.206 33 Q C 1.144 177.170 176.000 0.043 0.000 0.948 33 Q CA 0.244 56.030 55.803 -0.028 0.000 0.946 33 Q CB -0.012 28.697 28.738 -0.049 0.000 1.027 33 Q HN 0.602 nan 8.270 nan 0.000 0.513 34 G N 1.987 110.824 108.800 0.062 0.000 2.356 34 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.296 34 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.296 34 G C -0.331 174.670 174.900 0.168 0.000 1.022 34 G CA 0.259 45.419 45.100 0.099 0.000 0.961 34 G HN 0.046 nan 8.290 nan 0.000 0.510 35 K N -1.051 119.477 120.400 0.212 0.000 2.156 35 K HA 0.443 4.762 4.320 -0.000 0.000 0.254 35 K C 0.069 176.888 176.600 0.364 0.000 0.950 35 K CA -0.889 55.583 56.287 0.308 0.000 0.849 35 K CB 1.231 33.925 32.500 0.323 0.000 1.100 35 K HN 0.175 nan 8.250 nan 0.000 0.434 36 W N 2.598 123.959 121.300 0.102 0.000 2.161 36 W HA 0.240 4.899 4.660 -0.000 0.000 0.344 36 W C 0.417 176.960 176.519 0.039 0.000 1.262 36 W CA -0.093 57.272 57.345 0.033 0.000 1.270 36 W CB 0.120 29.576 29.460 -0.007 0.000 1.126 36 W HN 0.442 nan 8.180 nan 0.000 0.598 37 F N -0.246 119.677 119.950 -0.045 0.000 2.569 37 F HA 0.720 5.247 4.527 -0.001 0.000 0.312 37 F C -1.217 174.461 175.800 -0.203 0.000 1.109 37 F CA -1.776 56.033 58.000 -0.318 0.000 0.919 37 F CB 0.500 38.952 39.000 -0.914 0.000 1.211 37 F HN -0.062 nan 8.300 nan 0.000 0.446 38 V N 5.044 124.909 119.914 -0.083 0.000 2.368 38 V HA 0.252 4.372 4.120 -0.000 0.000 0.266 38 V C -0.028 176.046 176.094 -0.033 0.000 1.045 38 V CA -0.549 61.711 62.300 -0.068 0.000 0.899 38 V CB 1.073 32.844 31.823 -0.087 0.000 1.006 38 V HN 0.870 nan 8.190 nan 0.000 0.470 39 L N 7.576 128.811 121.223 0.020 0.000 2.260 39 L HA 0.580 4.919 4.340 -0.000 0.000 0.289 39 L C -0.737 176.141 176.870 0.014 0.000 1.057 39 L CA -0.367 54.431 54.840 -0.069 0.000 0.811 39 L CB 0.352 42.414 42.059 0.006 0.000 1.184 39 L HN 0.716 nan 8.230 nan 0.000 0.429 40 F N 2.422 122.262 119.950 -0.184 0.000 2.493 40 F HA 0.687 5.214 4.527 -0.000 0.000 0.329 40 F C 0.019 175.645 175.800 -0.290 0.000 1.126 40 F CA -0.835 57.036 58.000 -0.214 0.000 0.937 40 F CB 1.037 39.816 39.000 -0.368 0.000 1.146 40 F HN 0.365 nan 8.300 nan 0.000 0.442 41 S N 2.314 117.906 115.700 -0.179 0.000 2.687 41 S HA 0.632 5.101 4.470 -0.000 0.000 0.283 41 S C -1.119 173.191 174.600 -0.483 0.000 1.170 41 S CA -0.638 57.409 58.200 -0.256 0.000 1.008 41 S CB 1.023 64.228 63.200 0.009 0.000 1.026 41 S HN 0.804 nan 8.310 nan 0.000 0.541 42 H N 0.029 119.207 119.070 0.180 0.000 2.865 42 H HA 0.319 4.875 4.556 -0.001 0.000 0.362 42 H C -2.407 172.997 175.328 0.127 0.000 1.114 42 H CA -1.674 54.471 56.048 0.162 0.000 1.208 42 H CB 1.690 31.562 29.762 0.183 0.000 1.727 42 H HN 0.367 nan 8.280 nan 0.000 0.534 43 P HA -0.036 nan 4.420 nan 0.000 0.215 43 P C -0.070 177.287 177.300 0.095 0.000 1.153 43 P CA 1.243 64.430 63.100 0.145 0.000 0.853 43 P CB 0.691 32.411 31.700 0.034 0.000 0.788 44 A N -1.446 121.356 122.820 -0.030 0.000 2.582 44 A HA 0.391 4.710 4.320 -0.000 0.000 0.297 44 A C -1.352 175.960 177.584 -0.453 0.000 1.059 44 A CA -0.701 51.252 52.037 -0.140 0.000 0.705 44 A CB 0.373 19.219 19.000 -0.256 0.000 1.279 44 A HN -0.184 nan 8.150 nan 0.000 0.404 45 D N 0.288 120.364 120.400 -0.540 0.000 2.406 45 D HA 0.334 4.973 4.640 -0.000 0.000 0.234 45 D C 0.457 175.969 176.300 -1.314 0.000 1.196 45 D CA 1.010 54.163 54.000 -1.411 0.000 0.881 45 D CB -0.244 40.250 40.800 -0.510 0.000 1.205 45 D HN 0.605 nan 8.370 nan 0.000 0.453 46 F N -1.774 116.843 119.950 -2.221 0.000 3.067 46 F HA -0.257 4.269 4.527 -0.001 0.000 0.279 46 F C 0.533 175.881 175.800 -0.754 0.000 0.945 46 F CA 0.685 57.954 58.000 -1.218 0.000 0.948 46 F CB -1.870 36.688 39.000 -0.736 0.000 0.898 46 F HN 0.241 nan 8.300 nan 0.000 0.746 47 T N -2.629 111.570 114.554 -0.591 0.000 2.863 47 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 47 T C -1.235 173.372 174.700 -0.154 0.000 1.009 47 T CA -1.605 60.313 62.100 -0.304 0.000 0.989 47 T CB 2.727 71.424 68.868 -0.285 0.000 1.004 47 T HN -0.161 nan 8.240 nan 0.000 0.455 48 P HA 0.019 nan 4.420 nan 0.000 0.215 48 P C 1.017 178.327 177.300 0.018 0.000 1.157 48 P CA 0.294 63.378 63.100 -0.027 0.000 0.859 48 P CB -0.131 31.551 31.700 -0.030 0.000 0.786 52 T N 1.365 115.986 114.554 0.111 0.000 2.788 52 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 52 T C 1.543 176.328 174.700 0.142 0.000 1.044 52 T CA 1.694 63.865 62.100 0.119 0.000 1.139 52 T CB -0.274 68.645 68.868 0.085 0.000 0.867 52 T HN 0.465 nan 8.240 nan 0.000 0.454 53 E N 0.296 120.601 120.200 0.175 0.000 2.047 53 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 53 E C 1.969 178.896 176.600 0.545 0.000 0.987 53 E CA 0.946 57.519 56.400 0.288 0.000 0.799 53 E CB -0.272 29.655 29.700 0.378 0.000 0.752 53 E HN 0.401 nan 8.360 nan 0.000 0.449 54 F N 0.975 121.078 119.950 0.255 0.000 2.091 54 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 54 F C 2.416 178.358 175.800 0.237 0.000 1.103 54 F CA 0.701 58.857 58.000 0.260 0.000 1.228 54 F CB -1.146 37.788 39.000 -0.110 0.000 0.984 54 F HN -0.123 nan 8.300 nan 0.000 0.477 55 V N -0.913 119.204 119.914 0.338 0.000 2.295 55 V HA -0.302 3.817 4.120 -0.000 0.000 0.246 55 V C 2.610 178.817 176.094 0.189 0.000 1.049 55 V CA 2.036 64.463 62.300 0.212 0.000 1.024 55 V CB -1.050 30.870 31.823 0.162 0.000 0.648 55 V HN 0.420 nan 8.190 nan 0.000 0.447 56 S N -0.613 115.175 115.700 0.147 0.000 2.359 56 S HA -0.229 4.240 4.470 -0.000 0.000 0.224 56 S C 1.899 176.504 174.600 0.008 0.000 1.035 56 S CA 2.018 60.233 58.200 0.024 0.000 1.018 56 S CB -0.493 62.650 63.200 -0.094 0.000 0.876 56 S HN 0.500 nan 8.310 nan 0.000 0.448 57 F N 1.767 121.760 119.950 0.070 0.000 2.126 57 F HA -0.084 4.442 4.527 -0.000 0.000 0.299 57 F C 2.672 178.629 175.800 0.262 0.000 1.096 57 F CA 1.155 59.181 58.000 0.043 0.000 1.255 57 F CB -0.677 38.170 39.000 -0.254 0.000 0.997 57 F HN 0.310 nan 8.300 nan 0.000 0.479 58 A N -0.487 122.648 122.820 0.525 0.000 1.969 58 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 58 A C 2.078 179.843 177.584 0.302 0.000 1.169 58 A CA 1.513 53.799 52.037 0.414 0.000 0.635 58 A CB -0.577 18.524 19.000 0.168 0.000 0.810 58 A HN 0.233 nan 8.150 nan 0.000 0.445 59 R N -0.318 120.313 120.500 0.218 0.000 2.115 59 R HA 0.047 4.386 4.340 -0.000 0.000 0.230 59 R C 1.516 177.914 176.300 0.163 0.000 1.111 59 R CA 1.263 57.453 56.100 0.151 0.000 0.976 59 R CB -0.216 30.136 30.300 0.087 0.000 0.870 59 R HN 0.477 nan 8.270 nan 0.000 0.445 60 R N -1.211 119.408 120.500 0.199 0.000 2.466 60 R HA 0.067 4.407 4.340 -0.000 0.000 0.279 60 R C 0.613 177.100 176.300 0.312 0.000 0.976 60 R CA -0.136 56.046 56.100 0.137 0.000 1.081 60 R CB 0.114 30.426 30.300 0.019 0.000 1.215 60 R HN 0.248 nan 8.270 nan 0.000 0.546 61 Y N 1.140 121.596 120.300 0.259 0.000 2.200 61 Y HA -0.178 4.372 4.550 -0.001 0.000 0.290 61 Y C 1.951 177.994 175.900 0.238 0.000 1.137 61 Y CA 1.700 59.983 58.100 0.305 0.000 1.163 61 Y CB 0.314 38.929 38.460 0.259 0.000 0.988 61 Y HN -0.017 nan 8.280 nan 0.000 0.518 62 E N 0.375 120.699 120.200 0.206 0.000 2.072 62 E HA -0.175 4.174 4.350 -0.000 0.000 0.191 62 E C 1.812 178.414 176.600 0.002 0.000 0.985 62 E CA 1.584 58.040 56.400 0.093 0.000 0.801 62 E CB -0.274 29.514 29.700 0.145 0.000 0.750 62 E HN 0.470 nan 8.360 nan 0.000 0.452 63 D N -0.492 119.897 120.400 -0.019 0.000 2.133 63 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 63 D C 1.732 177.905 176.300 -0.211 0.000 0.997 63 D CA 1.035 54.963 54.000 -0.121 0.000 0.840 63 D CB -0.345 40.314 40.800 -0.234 0.000 0.947 63 D HN 0.231 nan 8.370 nan 0.000 0.452 64 F N 0.934 120.796 119.950 -0.146 0.000 2.113 64 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 64 F C 2.669 178.361 175.800 -0.179 0.000 1.103 64 F CA 0.660 58.553 58.000 -0.179 0.000 1.248 64 F CB -0.131 38.752 39.000 -0.193 0.000 0.999 64 F HN -0.160 nan 8.300 nan 0.000 0.475 65 Q N 0.584 120.344 119.800 -0.068 0.000 2.062 65 Q HA -0.238 4.102 4.340 -0.000 0.000 0.209 65 Q C 2.294 178.284 176.000 -0.017 0.000 0.996 65 Q CA 1.631 57.385 55.803 -0.081 0.000 0.859 65 Q CB -0.732 27.935 28.738 -0.118 0.000 0.920 65 Q HN 0.413 nan 8.270 nan 0.000 0.415 66 R N 0.090 120.580 120.500 -0.017 0.000 2.096 66 R HA -0.122 4.217 4.340 -0.000 0.000 0.240 66 R C 2.394 178.684 176.300 -0.017 0.000 1.139 66 R CA 1.255 57.351 56.100 -0.007 0.000 0.952 66 R CB -0.511 29.787 30.300 -0.003 0.000 0.854 66 R HN 0.274 nan 8.270 nan 0.000 0.436 67 L N -0.331 120.867 121.223 -0.041 0.000 2.551 67 L HA 0.039 4.378 4.340 -0.000 0.000 0.228 67 L C 1.143 177.969 176.870 -0.074 0.000 1.153 67 L CA 0.666 55.459 54.840 -0.078 0.000 0.851 67 L CB -0.251 41.727 42.059 -0.135 0.000 0.959 67 L HN 0.523 nan 8.230 nan 0.000 0.451 68 G N 0.404 109.200 108.800 -0.007 0.000 2.171 68 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.238 68 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.238 68 G C -0.106 174.857 174.900 0.104 0.000 1.039 68 G CA 0.004 45.135 45.100 0.052 0.000 0.759 68 G HN 0.122 nan 8.290 nan 0.000 0.501 69 V N 0.697 120.664 119.914 0.088 0.000 2.384 69 V HA 0.487 4.607 4.120 -0.000 0.000 0.287 69 V C -0.153 175.980 176.094 0.065 0.000 1.020 69 V CA -1.131 61.252 62.300 0.139 0.000 0.850 69 V CB 1.772 33.713 31.823 0.196 0.000 0.987 69 V HN 0.240 nan 8.190 nan 0.000 0.436 70 D N 3.739 124.174 120.400 0.058 0.000 2.283 70 D HA 0.579 5.218 4.640 -0.000 0.000 0.248 70 D C -0.303 175.881 176.300 -0.194 0.000 1.072 70 D CA -0.040 53.949 54.000 -0.020 0.000 0.929 70 D CB 1.756 42.609 40.800 0.088 0.000 1.182 70 D HN 0.315 nan 8.370 nan 0.000 0.433 71 L N 1.634 122.737 121.223 -0.199 0.000 2.334 71 L HA 0.624 4.964 4.340 -0.000 0.000 0.276 71 L C -0.217 176.470 176.870 -0.305 0.000 1.014 71 L CA -0.790 53.834 54.840 -0.361 0.000 0.815 71 L CB 1.803 43.473 42.059 -0.648 0.000 1.268 71 L HN 0.204 nan 8.230 nan 0.000 0.428 72 I N 0.984 121.275 120.570 -0.464 0.000 2.610 72 I HA 0.586 4.756 4.170 -0.000 0.000 0.289 72 I C -0.125 175.461 176.117 -0.885 0.000 1.163 72 I CA -0.147 60.873 61.300 -0.466 0.000 1.044 72 I CB 1.864 39.650 38.000 -0.356 0.000 1.251 72 I HN 0.632 nan 8.210 nan 0.000 0.424 73 G N 6.826 115.206 108.800 -0.701 0.000 2.502 73 G HA2 0.616 4.576 3.960 -0.000 0.000 0.305 73 G HA3 0.616 4.576 3.960 -0.000 0.000 0.305 73 G C -1.578 173.145 174.900 -0.295 0.000 1.190 73 G CA -0.464 44.212 45.100 -0.708 0.000 0.933 73 G HN 0.444 nan 8.290 nan 0.000 0.503 74 L N 0.539 121.703 121.223 -0.098 0.000 2.516 74 L HA 0.709 5.049 4.340 -0.000 0.000 0.267 74 L C -0.891 176.117 176.870 0.230 0.000 0.957 74 L CA -0.501 54.367 54.840 0.046 0.000 0.860 74 L CB 1.313 43.358 42.059 -0.023 0.000 1.265 74 L HN 0.637 nan 8.230 nan 0.000 0.403 75 S N 2.774 118.647 115.700 0.288 0.000 2.569 75 S HA 0.608 5.078 4.470 -0.000 0.000 0.280 75 S C 0.638 175.423 174.600 0.307 0.000 1.111 75 S CA -0.407 57.997 58.200 0.340 0.000 0.887 75 S CB 1.944 65.372 63.200 0.379 0.000 1.095 75 S HN 0.399 nan 8.310 nan 0.000 0.476 76 V N 2.022 122.084 119.914 0.247 0.000 3.217 76 V HA 0.061 4.180 4.120 -0.000 0.000 0.264 76 V C 0.901 177.085 176.094 0.150 0.000 1.135 76 V CA 0.744 63.148 62.300 0.174 0.000 1.142 76 V CB -0.771 31.142 31.823 0.151 0.000 0.754 76 V HN 0.723 nan 8.190 nan 0.000 0.484 77 D N 1.328 121.856 120.400 0.213 0.000 2.361 77 D HA 0.155 4.794 4.640 -0.000 0.000 0.239 77 D C 0.740 176.983 176.300 -0.095 0.000 1.200 77 D CA 0.503 54.585 54.000 0.137 0.000 0.915 77 D CB 1.034 41.970 40.800 0.227 0.000 1.170 77 D HN 0.445 nan 8.370 nan 0.000 0.444 78 S N -0.609 115.019 115.700 -0.119 0.000 2.624 78 S HA 0.057 4.527 4.470 -0.000 0.000 0.263 78 S C 1.209 175.477 174.600 -0.554 0.000 1.287 78 S CA -0.856 57.205 58.200 -0.232 0.000 0.990 78 S CB 1.393 64.598 63.200 0.008 0.000 0.950 78 S HN 0.296 nan 8.310 nan 0.000 0.561 79 V N 1.281 120.829 119.914 -0.611 0.000 2.392 79 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 79 V C 1.795 177.622 176.094 -0.446 0.000 1.059 79 V CA 1.962 63.890 62.300 -0.620 0.000 1.051 79 V CB -1.195 30.279 31.823 -0.581 0.000 0.658 79 V HN 0.837 nan 8.190 nan 0.000 0.455 80 F N 0.423 120.371 119.950 -0.004 0.000 2.102 80 F HA -0.151 4.376 4.527 -0.001 0.000 0.298 80 F C 2.751 178.637 175.800 0.143 0.000 1.105 80 F CA 1.667 59.708 58.000 0.070 0.000 1.239 80 F CB -1.178 37.856 39.000 0.057 0.000 0.991 80 F HN 0.064 nan 8.300 nan 0.000 0.474 81 S N -0.873 114.995 115.700 0.282 0.000 2.370 81 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 81 S C 1.769 176.617 174.600 0.414 0.000 1.033 81 S CA 1.430 59.848 58.200 0.364 0.000 1.011 81 S CB -0.516 62.876 63.200 0.320 0.000 0.852 81 S HN 0.369 nan 8.310 nan 0.000 0.457 82 H N 1.506 120.696 119.070 0.200 0.000 2.290 82 H HA -0.008 4.548 4.556 -0.000 0.000 0.298 82 H C 2.093 177.514 175.328 0.155 0.000 1.087 82 H CA 1.285 57.457 56.048 0.207 0.000 1.291 82 H CB -0.802 29.022 29.762 0.104 0.000 1.369 82 H HN 0.380 nan 8.280 nan 0.000 0.492 83 I N 0.404 121.131 120.570 0.262 0.000 2.226 83 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 83 I C 2.231 178.482 176.117 0.224 0.000 1.100 83 I CA 1.174 62.587 61.300 0.189 0.000 1.374 83 I CB -0.231 37.865 38.000 0.160 0.000 1.057 83 I HN 0.113 nan 8.210 nan 0.000 0.413 84 K N 0.020 120.605 120.400 0.308 0.000 2.097 84 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 84 K C 1.815 178.667 176.600 0.419 0.000 1.049 84 K CA 1.255 57.783 56.287 0.401 0.000 0.933 84 K CB -0.570 32.240 32.500 0.517 0.000 0.717 84 K HN 0.438 nan 8.250 nan 0.000 0.442 85 W N 2.824 124.053 121.300 -0.120 0.000 2.378 85 W HA -0.113 4.547 4.660 -0.000 0.000 0.313 85 W C 1.734 178.211 176.519 -0.069 0.000 1.197 85 W CA 1.219 58.213 57.345 -0.586 0.000 1.304 85 W CB -0.357 28.608 29.460 -0.825 0.000 1.148 85 W HN -0.040 nan 8.180 nan 0.000 0.494 86 K N 0.024 120.428 120.400 0.006 0.000 2.063 86 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 86 K C 1.927 178.560 176.600 0.055 0.000 1.048 86 K CA 1.919 58.155 56.287 -0.085 0.000 0.928 86 K CB -0.404 32.013 32.500 -0.138 0.000 0.713 86 K HN 0.264 nan 8.250 nan 0.000 0.442 87 E N -0.233 120.054 120.200 0.145 0.000 2.085 87 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 87 E C 1.747 178.493 176.600 0.244 0.000 0.994 87 E CA 1.246 57.745 56.400 0.165 0.000 0.801 87 E CB -0.170 29.651 29.700 0.203 0.000 0.743 87 E HN 0.406 nan 8.360 nan 0.000 0.453 88 W N 1.468 122.897 121.300 0.214 0.000 2.335 88 W HA -0.213 4.447 4.660 -0.000 0.000 0.311 88 W C 1.901 178.593 176.519 0.289 0.000 1.213 88 W CA 1.570 59.115 57.345 0.332 0.000 1.274 88 W CB -0.224 29.475 29.460 0.398 0.000 1.148 88 W HN -0.052 nan 8.180 nan 0.000 0.498 89 I N 0.486 121.381 120.570 0.541 0.000 2.127 89 I HA -0.356 3.814 4.170 -0.000 0.000 0.241 89 I C 2.461 178.604 176.117 0.044 0.000 1.075 89 I CA 2.204 63.701 61.300 0.328 0.000 1.334 89 I CB -0.937 37.173 38.000 0.183 0.000 1.040 89 I HN 0.091 nan 8.210 nan 0.000 0.405 90 E N 1.307 121.514 120.200 0.011 0.000 2.097 90 E HA -0.322 4.028 4.350 -0.000 0.000 0.196 90 E C 2.269 178.805 176.600 -0.107 0.000 1.000 90 E CA 1.801 58.173 56.400 -0.047 0.000 0.804 90 E CB -0.095 29.578 29.700 -0.045 0.000 0.740 90 E HN 0.319 nan 8.360 nan 0.000 0.454 91 R N -0.779 119.633 120.500 -0.146 0.000 2.073 91 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 91 R C 2.162 178.159 176.300 -0.505 0.000 1.120 91 R CA 1.815 57.735 56.100 -0.299 0.000 0.967 91 R CB -0.181 29.931 30.300 -0.314 0.000 0.862 91 R HN 0.357 nan 8.270 nan 0.000 0.436 92 H N -0.903 117.831 119.070 -0.561 0.000 2.520 92 H HA 0.147 4.703 4.556 -0.000 0.000 0.279 92 H C 1.767 176.895 175.328 -0.333 0.000 0.990 92 H CA 1.309 56.988 56.048 -0.614 0.000 1.288 92 H CB 0.574 29.518 29.762 -1.364 0.000 1.446 92 H HN 0.257 nan 8.280 nan 0.000 0.538 93 I N -0.859 119.627 120.570 -0.139 0.000 3.526 93 I HA 0.099 4.269 4.170 -0.000 0.000 0.294 93 I C 1.472 177.575 176.117 -0.023 0.000 1.229 93 I CA 0.706 62.005 61.300 -0.002 0.000 1.408 93 I CB 0.716 38.785 38.000 0.115 0.000 1.127 93 I HN 0.290 nan 8.210 nan 0.000 0.439 94 G N 1.672 110.435 108.800 -0.060 0.000 2.141 94 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.231 94 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.231 94 G C 0.008 174.889 174.900 -0.032 0.000 0.984 94 G CA -0.128 44.938 45.100 -0.056 0.000 0.660 94 G HN 0.141 nan 8.290 nan 0.000 0.525 95 V N 0.948 120.851 119.914 -0.020 0.000 2.448 95 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 95 V C 0.666 176.732 176.094 -0.047 0.000 1.025 95 V CA -0.954 61.337 62.300 -0.014 0.000 0.859 95 V CB 1.694 33.532 31.823 0.025 0.000 0.988 95 V HN 0.419 nan 8.190 nan 0.000 0.431 96 R N 4.599 125.055 120.500 -0.073 0.000 2.357 96 R HA 0.466 4.806 4.340 -0.000 0.000 0.296 96 R C -0.773 175.410 176.300 -0.194 0.000 1.052 96 R CA -0.707 55.321 56.100 -0.121 0.000 0.988 96 R CB 0.795 31.026 30.300 -0.115 0.000 1.025 96 R HN 0.543 nan 8.270 nan 0.000 0.469 97 I N 7.877 128.271 120.570 -0.294 0.000 2.308 97 I HA 0.173 4.342 4.170 -0.000 0.000 0.293 97 I C -1.468 174.303 176.117 -0.576 0.000 1.078 97 I CA -2.610 58.359 61.300 -0.552 0.000 1.292 97 I CB 0.972 38.510 38.000 -0.770 0.000 1.423 97 I HN 0.570 nan 8.210 nan 0.000 0.493 98 P HA 0.033 nan 4.420 nan 0.000 0.240 98 P C -0.071 177.099 177.300 -0.218 0.000 1.190 98 P CA 0.581 63.439 63.100 -0.404 0.000 0.781 98 P CB 0.106 31.392 31.700 -0.691 0.000 0.931 99 F N -0.122 119.720 119.950 -0.180 0.000 2.483 99 F HA 0.774 5.301 4.527 -0.001 0.000 0.329 99 F C -2.629 172.849 175.800 -0.538 0.000 1.064 99 F CA -3.963 53.924 58.000 -0.188 0.000 0.986 99 F CB -0.534 38.419 39.000 -0.079 0.000 1.218 99 F HN -0.356 nan 8.300 nan 0.000 0.484 100 P HA 0.255 nan 4.420 nan 0.000 0.271 100 P C -0.730 176.376 177.300 -0.324 0.000 1.218 100 P CA 0.116 62.806 63.100 -0.683 0.000 0.780 100 P CB 1.298 32.712 31.700 -0.478 0.000 0.901 101 I N 2.912 123.324 120.570 -0.263 0.000 2.418 101 I HA 0.337 4.507 4.170 -0.000 0.000 0.287 101 I C 0.664 176.807 176.117 0.044 0.000 1.008 101 I CA -1.068 60.142 61.300 -0.150 0.000 1.104 101 I CB 1.375 39.203 38.000 -0.286 0.000 1.264 101 I HN 0.144 nan 8.210 nan 0.000 0.438 102 I N 5.214 125.794 120.570 0.018 0.000 2.556 102 I HA 0.185 4.354 4.170 -0.000 0.000 0.284 102 I C 0.812 177.069 176.117 0.234 0.000 1.114 102 I CA 0.075 61.410 61.300 0.059 0.000 1.418 102 I CB 0.874 38.874 38.000 0.000 0.000 1.394 102 I HN 0.637 nan 8.210 nan 0.000 0.552 103 A N 4.674 127.561 122.820 0.110 0.000 2.279 103 A HA 0.285 4.605 4.320 -0.000 0.000 0.306 103 A C -0.104 177.489 177.584 0.015 0.000 1.300 103 A CA -0.304 51.730 52.037 -0.005 0.000 0.925 103 A CB 0.125 18.969 19.000 -0.261 0.000 1.152 103 A HN 0.745 nan 8.150 nan 0.000 0.544 104 D N 3.265 123.708 120.400 0.071 0.000 2.980 104 D HA 0.247 4.887 4.640 -0.000 0.000 0.333 104 D C -2.440 173.888 176.300 0.047 0.000 1.356 104 D CA -1.651 52.382 54.000 0.055 0.000 0.847 104 D CB 0.566 41.412 40.800 0.077 0.000 1.122 104 D HN 0.297 nan 8.370 nan 0.000 0.475 105 P HA 0.041 nan 4.420 nan 0.000 0.268 105 P C 0.300 177.612 177.300 0.021 0.000 1.204 105 P CA 0.488 63.603 63.100 0.025 0.000 0.768 105 P CB 1.568 33.276 31.700 0.012 0.000 0.842 106 Q N 3.319 123.131 119.800 0.020 0.000 3.148 106 Q HA -0.157 4.183 4.340 -0.000 0.000 0.170 106 Q C 0.951 176.960 176.000 0.016 0.000 0.743 106 Q CA 2.417 58.227 55.803 0.013 0.000 1.127 106 Q CB -2.392 26.353 28.738 0.012 0.000 0.919 106 Q HN 0.803 nan 8.270 nan 0.000 1.094 107 G N -0.704 108.113 108.800 0.028 0.000 2.198 107 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.260 107 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.260 107 G C 0.524 175.442 174.900 0.030 0.000 1.025 107 G CA 1.095 46.217 45.100 0.037 0.000 0.769 107 G HN 0.585 nan 8.290 nan 0.000 0.507 108 T N -0.322 114.245 114.554 0.022 0.000 2.746 108 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 108 T C 2.593 177.302 174.700 0.015 0.000 1.039 108 T CA 1.734 63.843 62.100 0.015 0.000 1.142 108 T CB -0.088 68.785 68.868 0.009 0.000 0.866 108 T HN 0.322 nan 8.240 nan 0.000 0.444 109 V N 1.631 121.558 119.914 0.021 0.000 2.323 109 V HA -0.102 4.017 4.120 -0.000 0.000 0.244 109 V C 2.918 179.027 176.094 0.024 0.000 1.041 109 V CA 1.530 63.840 62.300 0.017 0.000 1.025 109 V CB -1.313 30.526 31.823 0.025 0.000 0.656 109 V HN 0.515 nan 8.190 nan 0.000 0.451 110 A N 0.038 122.888 122.820 0.050 0.000 1.873 110 A HA -0.329 3.990 4.320 -0.000 0.000 0.218 110 A C 2.334 179.968 177.584 0.082 0.000 1.193 110 A CA 2.518 54.604 52.037 0.082 0.000 0.629 110 A CB -0.673 18.386 19.000 0.098 0.000 0.826 110 A HN 0.474 nan 8.150 nan 0.000 0.447 111 R N -1.149 119.385 120.500 0.057 0.000 2.122 111 R HA -0.242 4.098 4.340 -0.000 0.000 0.236 111 R C 2.440 178.760 176.300 0.034 0.000 1.129 111 R CA 2.278 58.404 56.100 0.044 0.000 0.925 111 R CB -0.316 29.997 30.300 0.023 0.000 0.850 111 R HN 0.464 nan 8.270 nan 0.000 0.431 112 R N 0.527 121.032 120.500 0.008 0.000 2.211 112 R HA -0.099 4.240 4.340 -0.000 0.000 0.240 112 R C 1.280 177.560 176.300 -0.033 0.000 1.144 112 R CA 1.470 57.556 56.100 -0.023 0.000 0.992 112 R CB -0.196 30.075 30.300 -0.048 0.000 0.869 112 R HN 0.327 nan 8.270 nan 0.000 0.462 113 L N -1.018 120.208 121.223 0.005 0.000 2.728 113 L HA 0.336 4.676 4.340 -0.000 0.000 0.238 113 L C 0.850 177.873 176.870 0.255 0.000 1.143 113 L CA 0.148 55.022 54.840 0.057 0.000 0.937 113 L CB 0.298 42.321 42.059 -0.060 0.000 1.225 113 L HN 0.447 nan 8.230 nan 0.000 0.507 114 G N 1.073 109.974 108.800 0.169 0.000 2.341 114 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.292 114 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.292 114 G C 0.651 175.733 174.900 0.303 0.000 1.021 114 G CA 0.360 45.563 45.100 0.171 0.000 0.905 114 G HN 0.409 nan 8.290 nan 0.000 0.508 115 L N -1.154 120.253 121.223 0.308 0.000 2.592 115 L HA 0.322 4.662 4.340 -0.000 0.000 0.227 115 L C 1.358 178.414 176.870 0.311 0.000 1.127 115 L CA 0.009 55.070 54.840 0.368 0.000 0.884 115 L CB 0.235 42.474 42.059 0.300 0.000 1.065 115 L HN 0.245 nan 8.230 nan 0.000 0.457 116 L N 0.407 121.777 121.223 0.245 0.000 2.328 116 L HA 0.206 4.546 4.340 -0.000 0.000 0.280 116 L C -0.038 176.947 176.870 0.191 0.000 1.111 116 L CA -0.323 54.627 54.840 0.182 0.000 0.909 116 L CB -0.015 42.102 42.059 0.097 0.000 1.277 116 L HN 0.121 nan 8.230 nan 0.000 0.433 117 H N 1.111 120.202 119.070 0.035 0.000 2.497 117 H HA 0.370 4.926 4.556 -0.000 0.000 0.331 117 H C 0.760 176.092 175.328 0.008 0.000 1.457 117 H CA -0.157 55.892 56.048 0.001 0.000 1.459 117 H CB 1.109 30.864 29.762 -0.012 0.000 1.728 117 H HN 0.450 nan 8.280 nan 0.000 0.691 118 A N 0.053 122.940 122.820 0.111 0.000 2.259 118 A HA 0.003 4.323 4.320 -0.000 0.000 0.208 118 A C 0.951 178.572 177.584 0.062 0.000 1.201 118 A CA 0.699 52.767 52.037 0.051 0.000 0.824 118 A CB -0.609 18.396 19.000 0.009 0.000 0.838 118 A HN 0.784 nan 8.150 nan 0.000 0.485 119 E N -0.902 119.351 120.200 0.090 0.000 2.511 119 E HA 0.046 4.396 4.350 -0.000 0.000 0.209 119 E C 1.293 177.945 176.600 0.088 0.000 0.986 119 E CA 0.722 57.167 56.400 0.076 0.000 0.974 119 E CB 0.076 29.819 29.700 0.071 0.000 1.030 119 E HN 0.470 nan 8.360 nan 0.000 0.490 120 S N 1.235 116.995 115.700 0.101 0.000 2.559 120 S HA 0.433 4.903 4.470 -0.000 0.000 0.212 120 S C 1.990 176.623 174.600 0.055 0.000 0.994 120 S CA 0.358 58.623 58.200 0.107 0.000 0.903 120 S CB -0.021 63.263 63.200 0.140 0.000 0.861 120 S HN 0.439 nan 8.310 nan 0.000 0.601 121 A N 0.278 123.124 122.820 0.044 0.000 4.488 121 A HA -0.304 4.016 4.320 -0.000 0.000 0.251 121 A C 1.741 179.307 177.584 -0.030 0.000 0.621 121 A CA 2.582 54.624 52.037 0.009 0.000 1.120 121 A CB -2.518 16.483 19.000 0.001 0.000 1.151 121 A HN 0.631 nan 8.150 nan 0.000 0.664 122 T N -2.263 112.246 114.554 -0.074 0.000 3.028 122 T HA 0.292 4.642 4.350 -0.000 0.000 0.250 122 T C 0.301 174.808 174.700 -0.322 0.000 0.979 122 T CA 0.718 62.675 62.100 -0.240 0.000 1.004 122 T CB 0.084 68.743 68.868 -0.349 0.000 1.120 122 T HN 0.701 nan 8.240 nan 0.000 0.482 123 H N 1.999 121.102 119.070 0.054 0.000 2.538 123 H HA 0.379 4.935 4.556 -0.000 0.000 0.353 123 H C -0.031 175.345 175.328 0.081 0.000 1.109 123 H CA -0.460 55.626 56.048 0.063 0.000 1.192 123 H CB 1.413 31.205 29.762 0.050 0.000 1.555 123 H HN 0.277 nan 8.280 nan 0.000 0.518 124 T N -0.551 114.128 114.554 0.209 0.000 2.930 124 T HA 0.233 4.582 4.350 -0.000 0.000 0.306 124 T C 1.015 175.807 174.700 0.153 0.000 1.045 124 T CA -0.888 61.315 62.100 0.172 0.000 1.134 124 T CB 0.216 69.181 68.868 0.161 0.000 0.961 124 T HN 0.407 nan 8.240 nan 0.000 0.545 125 V N 1.426 121.414 119.914 0.123 0.000 3.178 125 V HA 0.180 4.300 4.120 -0.000 0.000 0.306 125 V C 0.948 177.104 176.094 0.104 0.000 1.107 125 V CA -0.937 61.404 62.300 0.067 0.000 1.195 125 V CB -0.400 31.344 31.823 -0.131 0.000 0.993 125 V HN 0.919 nan 8.190 nan 0.000 0.493 126 R N 2.953 123.520 120.500 0.112 0.000 3.152 126 R HA 0.302 4.642 4.340 -0.000 0.000 0.209 126 R C 0.629 176.993 176.300 0.107 0.000 1.649 126 R CA 0.504 56.671 56.100 0.113 0.000 1.185 126 R CB -0.944 29.445 30.300 0.149 0.000 1.258 126 R HN 0.970 nan 8.270 nan 0.000 0.656 127 G N 0.730 109.584 108.800 0.091 0.000 2.395 127 G HA2 0.424 4.383 3.960 -0.000 0.000 0.283 127 G HA3 0.424 4.383 3.960 -0.000 0.000 0.283 127 G C -0.544 174.344 174.900 -0.020 0.000 1.178 127 G CA -0.394 44.678 45.100 -0.047 0.000 0.837 127 G HN 0.222 nan 8.290 nan 0.000 0.518 128 V N 1.823 121.600 119.914 -0.228 0.000 2.577 128 V HA 0.488 4.608 4.120 -0.000 0.000 0.303 128 V C -1.212 174.740 176.094 -0.237 0.000 1.042 128 V CA -0.680 61.592 62.300 -0.046 0.000 0.872 128 V CB 1.448 33.260 31.823 -0.018 0.000 0.998 128 V HN 0.585 nan 8.190 nan 0.000 0.423 129 F N 4.497 124.412 119.950 -0.058 0.000 2.460 129 F HA 0.603 5.129 4.527 -0.000 0.000 0.341 129 F C 0.162 175.897 175.800 -0.109 0.000 1.130 129 F CA -0.853 57.117 58.000 -0.050 0.000 0.962 129 F CB 1.562 40.596 39.000 0.058 0.000 1.171 129 F HN 0.247 nan 8.300 nan 0.000 0.436 130 I N 4.844 125.440 120.570 0.042 0.000 2.291 130 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 130 I C -0.680 175.370 176.117 -0.112 0.000 1.050 130 I CA -0.661 60.646 61.300 0.012 0.000 1.245 130 I CB 0.776 38.847 38.000 0.119 0.000 1.405 130 I HN 0.197 nan 8.210 nan 0.000 0.478 131 V N 5.581 125.242 119.914 -0.422 0.000 2.435 131 V HA 0.208 4.328 4.120 -0.000 0.000 0.290 131 V C -0.048 175.632 176.094 -0.690 0.000 1.030 131 V CA -0.776 61.157 62.300 -0.611 0.000 0.881 131 V CB 1.793 32.947 31.823 -1.116 0.000 0.983 131 V HN 0.752 nan 8.190 nan 0.000 0.445 132 D N 4.183 124.055 120.400 -0.880 0.000 2.433 132 D HA 0.342 4.982 4.640 -0.000 0.000 0.255 132 D C 1.227 177.000 176.300 -0.878 0.000 1.226 132 D CA -0.072 52.947 54.000 -1.635 0.000 1.015 132 D CB 1.119 40.853 40.800 -1.777 0.000 1.091 132 D HN 0.498 nan 8.370 nan 0.000 0.527 133 A N -0.311 122.009 122.820 -0.833 0.000 2.186 133 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 133 A C 1.849 179.362 177.584 -0.118 0.000 1.159 133 A CA 1.092 53.004 52.037 -0.209 0.000 0.680 133 A CB -0.624 18.381 19.000 0.007 0.000 0.787 133 A HN 0.548 nan 8.150 nan 0.000 0.467 134 R N -1.690 118.699 120.500 -0.184 0.000 2.362 134 R HA 0.302 4.641 4.340 -0.000 0.000 0.227 134 R C 1.094 177.358 176.300 -0.061 0.000 0.905 134 R CA 0.489 56.534 56.100 -0.090 0.000 1.067 134 R CB 0.166 30.411 30.300 -0.092 0.000 1.078 134 R HN 0.590 nan 8.270 nan 0.000 0.516 135 G N 0.911 109.658 108.800 -0.089 0.000 2.149 135 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.235 135 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.235 135 G C -0.128 174.769 174.900 -0.005 0.000 1.018 135 G CA -0.077 45.028 45.100 0.009 0.000 0.728 135 G HN 0.137 nan 8.290 nan 0.000 0.508 136 V N 1.697 121.540 119.914 -0.118 0.000 2.435 136 V HA 0.480 4.599 4.120 -0.000 0.000 0.290 136 V C 1.071 177.093 176.094 -0.120 0.000 1.030 136 V CA -0.955 61.295 62.300 -0.084 0.000 0.881 136 V CB 1.728 33.494 31.823 -0.096 0.000 0.983 136 V HN 0.316 nan 8.190 nan 0.000 0.445 137 I N 6.049 126.613 120.570 -0.010 0.000 2.517 137 I HA 0.198 4.367 4.170 -0.000 0.000 0.285 137 I C 1.095 177.200 176.117 -0.020 0.000 1.106 137 I CA 0.015 61.329 61.300 0.024 0.000 1.402 137 I CB 0.444 38.536 38.000 0.153 0.000 1.399 137 I HN 0.639 nan 8.210 nan 0.000 0.535 138 R N 3.392 123.870 120.500 -0.037 0.000 2.344 138 R HA 0.289 4.628 4.340 -0.000 0.000 0.209 138 R C -0.129 176.188 176.300 0.027 0.000 0.886 138 R CA 0.254 56.349 56.100 -0.008 0.000 1.040 138 R CB 0.737 31.036 30.300 -0.001 0.000 1.114 138 R HN 0.550 nan 8.270 nan 0.000 0.547 139 T N 0.683 115.244 114.554 0.011 0.000 2.942 139 T HA 0.512 4.861 4.350 -0.000 0.000 0.327 139 T C -1.189 173.451 174.700 -0.100 0.000 1.360 139 T CA -0.489 61.604 62.100 -0.012 0.000 1.055 139 T CB 2.446 71.329 68.868 0.026 0.000 1.261 139 T HN -0.126 nan 8.240 nan 0.000 0.485 140 M N 2.992 122.494 119.600 -0.162 0.000 2.263 140 M HA 0.576 5.056 4.480 -0.000 0.000 0.295 140 M C -1.554 174.542 176.300 -0.340 0.000 1.028 140 M CA -0.544 54.512 55.300 -0.407 0.000 0.921 140 M CB 1.834 34.151 32.600 -0.472 0.000 1.601 140 M HN 0.316 nan 8.290 nan 0.000 0.440 141 L N 3.506 124.469 121.223 -0.433 0.000 2.341 141 L HA 0.547 4.886 4.340 -0.000 0.000 0.278 141 L C -1.561 175.108 176.870 -0.336 0.000 1.005 141 L CA -0.768 53.960 54.840 -0.186 0.000 0.818 141 L CB 1.316 43.437 42.059 0.103 0.000 1.259 141 L HN 0.628 nan 8.230 nan 0.000 0.418 142 Y N 2.013 122.347 120.300 0.056 0.000 2.555 142 Y HA 0.416 4.965 4.550 -0.000 0.000 0.326 142 Y C -0.436 175.488 175.900 0.040 0.000 0.984 142 Y CA -0.630 57.484 58.100 0.024 0.000 1.298 142 Y CB 0.799 39.210 38.460 -0.082 0.000 1.094 142 Y HN 0.340 nan 8.280 nan 0.000 0.500 143 Y N 4.701 125.043 120.300 0.070 0.000 2.316 143 Y HA 0.350 4.900 4.550 -0.001 0.000 0.324 143 Y C -1.813 174.119 175.900 0.054 0.000 1.267 143 Y CA -2.388 55.745 58.100 0.055 0.000 1.311 143 Y CB 0.638 39.126 38.460 0.045 0.000 1.267 143 Y HN 0.359 nan 8.280 nan 0.000 0.516 144 P HA 0.092 nan 4.420 nan 0.000 0.279 144 P C 0.345 177.718 177.300 0.121 0.000 1.276 144 P CA -0.272 62.891 63.100 0.105 0.000 0.801 144 P CB 0.900 32.640 31.700 0.065 0.000 1.127 145 M N 0.300 119.953 119.600 0.090 0.000 2.149 145 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 145 M C 1.626 177.968 176.300 0.072 0.000 1.064 145 M CA 1.933 57.281 55.300 0.079 0.000 1.102 145 M CB -1.159 31.477 32.600 0.060 0.000 1.369 145 M HN 0.470 nan 8.290 nan 0.000 0.408 146 E N 0.178 120.417 120.200 0.066 0.000 2.489 146 E HA 0.068 4.417 4.350 -0.000 0.000 0.193 146 E C 0.559 177.201 176.600 0.070 0.000 1.057 146 E CA 0.220 56.652 56.400 0.054 0.000 0.866 146 E CB 0.009 29.733 29.700 0.039 0.000 0.916 146 E HN 0.417 nan 8.360 nan 0.000 0.500 147 L N 1.603 122.890 121.223 0.107 0.000 2.372 147 L HA 0.488 4.828 4.340 -0.000 0.000 0.273 147 L C -0.040 176.936 176.870 0.177 0.000 0.989 147 L CA -0.751 54.174 54.840 0.142 0.000 0.841 147 L CB 1.665 43.828 42.059 0.172 0.000 1.225 147 L HN 0.037 nan 8.230 nan 0.000 0.414 148 G N 4.078 112.946 108.800 0.113 0.000 2.441 148 G HA2 0.243 4.203 3.960 -0.000 0.000 0.243 148 G HA3 0.243 4.203 3.960 -0.000 0.000 0.243 148 G C -0.036 174.858 174.900 -0.011 0.000 1.281 148 G CA -0.414 44.722 45.100 0.060 0.000 0.854 148 G HN 0.654 nan 8.290 nan 0.000 0.560 149 R N -0.113 120.268 120.500 -0.198 0.000 2.641 149 R HA 0.202 4.542 4.340 -0.000 0.000 0.269 149 R C -0.299 175.829 176.300 -0.287 0.000 1.074 149 R CA -0.625 55.162 56.100 -0.522 0.000 1.133 149 R CB 0.767 30.722 30.300 -0.574 0.000 1.029 149 R HN 0.354 nan 8.270 nan 0.000 0.488 150 L N 3.405 124.478 121.223 -0.250 0.000 2.270 150 L HA 0.123 4.463 4.340 -0.000 0.000 0.286 150 L C 0.538 177.261 176.870 -0.245 0.000 1.059 150 L CA 0.094 54.838 54.840 -0.159 0.000 0.839 150 L CB 1.489 43.526 42.059 -0.037 0.000 1.221 150 L HN 0.532 nan 8.230 nan 0.000 0.431 151 V N 3.213 122.911 119.914 -0.359 0.000 2.548 151 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 151 V C 1.656 177.555 176.094 -0.326 0.000 1.055 151 V CA 1.376 63.377 62.300 -0.499 0.000 1.065 151 V CB -0.712 30.627 31.823 -0.807 0.000 0.681 151 V HN 0.742 nan 8.190 nan 0.000 0.462 152 D N 0.331 120.580 120.400 -0.251 0.000 2.149 152 D HA -0.214 4.425 4.640 -0.000 0.000 0.198 152 D C 2.175 178.374 176.300 -0.168 0.000 0.990 152 D CA 1.639 55.507 54.000 -0.220 0.000 0.839 152 D CB -0.023 40.715 40.800 -0.104 0.000 0.948 152 D HN 0.550 nan 8.370 nan 0.000 0.460 153 E N 0.920 121.060 120.200 -0.099 0.000 2.153 153 E HA -0.109 4.240 4.350 -0.000 0.000 0.194 153 E C 2.141 178.713 176.600 -0.046 0.000 0.988 153 E CA 0.601 56.978 56.400 -0.037 0.000 0.811 153 E CB -0.332 29.375 29.700 0.012 0.000 0.746 153 E HN 0.315 nan 8.360 nan 0.000 0.466 154 I N 0.121 120.647 120.570 -0.073 0.000 2.286 154 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 154 I C 2.315 178.412 176.117 -0.034 0.000 1.115 154 I CA 0.855 62.159 61.300 0.008 0.000 1.392 154 I CB -0.316 37.747 38.000 0.104 0.000 1.065 154 I HN 0.176 nan 8.210 nan 0.000 0.418 155 L N 0.277 121.327 121.223 -0.288 0.000 2.005 155 L HA -0.207 4.132 4.340 -0.000 0.000 0.207 155 L C 2.850 179.498 176.870 -0.370 0.000 1.072 155 L CA 1.300 55.736 54.840 -0.675 0.000 0.744 155 L CB -0.534 40.645 42.059 -1.465 0.000 0.895 155 L HN 0.181 nan 8.230 nan 0.000 0.433 156 R N 0.345 120.760 120.500 -0.141 0.000 2.119 156 R HA -0.238 4.102 4.340 -0.000 0.000 0.246 156 R C 2.235 178.601 176.300 0.111 0.000 1.146 156 R CA 1.884 58.089 56.100 0.175 0.000 0.962 156 R CB -0.360 30.050 30.300 0.183 0.000 0.863 156 R HN 0.335 nan 8.270 nan 0.000 0.442 157 I N -0.151 120.443 120.570 0.040 0.000 2.163 157 I HA -0.266 3.903 4.170 -0.000 0.000 0.240 157 I C 2.284 178.397 176.117 -0.008 0.000 1.081 157 I CA 1.139 62.464 61.300 0.041 0.000 1.353 157 I CB -0.212 37.821 38.000 0.054 0.000 1.054 157 I HN 0.024 nan 8.210 nan 0.000 0.407 158 V N 0.868 120.745 119.914 -0.062 0.000 2.287 158 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 158 V C 2.480 178.391 176.094 -0.305 0.000 1.053 158 V CA 2.012 64.160 62.300 -0.254 0.000 1.027 158 V CB -0.876 30.795 31.823 -0.255 0.000 0.646 158 V HN 0.355 nan 8.190 nan 0.000 0.447 159 K N 1.525 121.851 120.400 -0.124 0.000 2.009 159 K HA -0.129 4.190 4.320 -0.000 0.000 0.210 159 K C 2.115 178.670 176.600 -0.075 0.000 1.049 159 K CA 2.067 58.334 56.287 -0.034 0.000 0.929 159 K CB -1.035 31.604 32.500 0.231 0.000 0.714 159 K HN 0.377 nan 8.250 nan 0.000 0.440 160 A N 0.233 123.028 122.820 -0.041 0.000 1.933 160 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 160 A C 2.121 179.595 177.584 -0.183 0.000 1.175 160 A CA 1.579 53.496 52.037 -0.200 0.000 0.628 160 A CB -0.624 18.315 19.000 -0.102 0.000 0.814 160 A HN 0.329 nan 8.150 nan 0.000 0.444 161 L N -0.466 120.700 121.223 -0.095 0.000 2.156 161 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 161 L C 2.236 179.119 176.870 0.022 0.000 1.095 161 L CA 1.748 56.591 54.840 0.005 0.000 0.770 161 L CB -0.518 41.628 42.059 0.145 0.000 0.914 161 L HN 0.337 nan 8.230 nan 0.000 0.439 162 K N -0.929 119.391 120.400 -0.133 0.000 2.001 162 K HA -0.125 4.194 4.320 -0.000 0.000 0.208 162 K C 2.022 178.586 176.600 -0.060 0.000 1.048 162 K CA 1.321 57.549 56.287 -0.098 0.000 0.932 162 K CB -0.311 32.027 32.500 -0.271 0.000 0.715 162 K HN 0.221 nan 8.250 nan 0.000 0.437 163 L N 0.330 121.481 121.223 -0.119 0.000 1.978 163 L HA -0.228 4.112 4.340 -0.000 0.000 0.218 163 L C 2.613 179.407 176.870 -0.128 0.000 1.075 163 L CA 1.750 56.507 54.840 -0.139 0.000 0.767 163 L CB -1.214 40.689 42.059 -0.259 0.000 0.890 163 L HN 0.416 nan 8.230 nan 0.000 0.434 164 G N -0.688 108.015 108.800 -0.161 0.000 2.469 164 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.220 164 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.220 164 G C 1.114 175.990 174.900 -0.041 0.000 1.136 164 G CA 1.203 46.233 45.100 -0.117 0.000 0.759 164 G HN 0.333 nan 8.290 nan 0.000 0.562 165 D N 0.217 120.618 120.400 0.003 0.000 2.097 165 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 165 D C 3.011 179.332 176.300 0.036 0.000 0.984 165 D CA 1.580 55.608 54.000 0.048 0.000 0.826 165 D CB -0.250 40.627 40.800 0.127 0.000 0.973 165 D HN 0.435 nan 8.370 nan 0.000 0.460 166 S N -0.041 115.674 115.700 0.026 0.000 2.348 166 S HA -0.083 4.387 4.470 -0.000 0.000 0.219 166 S C 1.785 176.394 174.600 0.014 0.000 1.033 166 S CA 0.517 58.733 58.200 0.025 0.000 0.974 166 S CB -0.503 62.711 63.200 0.024 0.000 0.868 166 S HN 0.092 nan 8.310 nan 0.000 0.459 167 L N 2.172 123.394 121.223 -0.003 0.000 2.622 167 L HA 0.300 4.639 4.340 -0.000 0.000 0.233 167 L C 1.404 178.276 176.870 0.003 0.000 1.156 167 L CA 0.630 55.470 54.840 0.001 0.000 0.866 167 L CB -1.150 40.901 42.059 -0.014 0.000 0.980 167 L HN 0.442 nan 8.230 nan 0.000 0.448 168 K N 1.113 121.513 120.400 0.001 0.000 3.148 168 K HA -0.224 4.096 4.320 -0.000 0.000 0.267 168 K C -0.593 175.998 176.600 -0.014 0.000 0.996 168 K CA 0.516 56.804 56.287 0.002 0.000 0.737 168 K CB -0.584 31.927 32.500 0.018 0.000 1.308 168 K HN 0.297 nan 8.250 nan 0.000 0.470 169 R N -0.728 119.749 120.500 -0.039 0.000 2.912 169 R HA 0.703 5.042 4.340 -0.000 0.000 0.262 169 R C -0.407 175.845 176.300 -0.080 0.000 1.057 169 R CA -0.171 55.893 56.100 -0.061 0.000 0.981 169 R CB 1.782 32.038 30.300 -0.073 0.000 1.201 169 R HN 0.271 nan 8.270 nan 0.000 0.484 170 A N 0.632 123.398 122.820 -0.090 0.000 2.330 170 A HA 0.693 5.012 4.320 -0.000 0.000 0.329 170 A C -0.783 176.715 177.584 -0.144 0.000 1.135 170 A CA -0.611 51.365 52.037 -0.102 0.000 0.817 170 A CB 1.429 20.378 19.000 -0.086 0.000 1.269 170 A HN 0.292 nan 8.150 nan 0.000 0.469 171 V N 2.903 122.726 119.914 -0.152 0.000 2.444 171 V HA 0.455 4.575 4.120 -0.000 0.000 0.294 171 V C -2.156 173.893 176.094 -0.075 0.000 1.022 171 V CA -1.235 60.944 62.300 -0.202 0.000 0.850 171 V CB 1.300 32.956 31.823 -0.279 0.000 0.992 171 V HN 0.905 nan 8.190 nan 0.000 0.426 172 P HA 0.346 nan 4.420 nan 0.000 0.274 172 P C -0.189 177.164 177.300 0.088 0.000 1.237 172 P CA -0.250 62.865 63.100 0.026 0.000 0.793 172 P CB 0.862 32.591 31.700 0.049 0.000 0.977 173 A N 2.130 124.980 122.820 0.049 0.000 2.598 173 A HA -0.021 4.299 4.320 -0.000 0.000 0.239 173 A C 0.800 178.433 177.584 0.081 0.000 1.032 173 A CA 0.929 53.000 52.037 0.057 0.000 0.760 173 A CB -0.913 18.105 19.000 0.031 0.000 0.946 173 A HN 0.735 nan 8.150 nan 0.000 0.512 174 D N -0.786 119.667 120.400 0.088 0.000 2.911 174 D HA -0.175 4.464 4.640 -0.000 0.000 0.199 174 D C -0.113 176.228 176.300 0.068 0.000 1.041 174 D CA 1.539 55.574 54.000 0.059 0.000 1.013 174 D CB -1.980 38.829 40.800 0.015 0.000 1.093 174 D HN 0.853 nan 8.370 nan 0.000 0.431 175 W N 3.276 124.563 121.300 -0.022 0.000 2.391 175 W HA 0.101 4.761 4.660 -0.000 0.000 0.339 175 W C -1.392 175.116 176.519 -0.018 0.000 1.252 175 W CA -0.201 57.130 57.345 -0.023 0.000 1.304 175 W CB 0.528 29.976 29.460 -0.020 0.000 1.179 175 W HN -0.068 nan 8.180 nan 0.000 0.567 176 P HA 0.022 nan 4.420 nan 0.000 0.256 176 P C -0.462 176.449 177.300 -0.649 0.000 1.384 176 P CA 0.655 62.819 63.100 -1.560 0.000 0.879 176 P CB 0.247 30.990 31.700 -1.596 0.000 1.403 177 N N 0.542 119.037 118.700 -0.342 0.000 2.467 177 N HA 0.037 4.777 4.740 -0.000 0.000 0.278 177 N C 0.016 175.462 175.510 -0.107 0.000 1.306 177 N CA -0.193 52.740 53.050 -0.195 0.000 0.905 177 N CB -0.027 38.367 38.487 -0.155 0.000 1.236 177 N HN 0.199 nan 8.380 nan 0.000 0.509 178 N N 1.477 120.129 118.700 -0.080 0.000 2.447 178 N HA -0.060 4.680 4.740 -0.000 0.000 0.263 178 N C 0.591 176.067 175.510 -0.057 0.000 1.226 178 N CA 0.313 53.343 53.050 -0.034 0.000 0.906 178 N CB 1.113 39.604 38.487 0.006 0.000 1.060 178 N HN 0.051 nan 8.380 nan 0.000 0.468 179 E N 3.263 123.436 120.200 -0.045 0.000 2.209 179 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 179 E C 1.304 177.860 176.600 -0.074 0.000 0.993 179 E CA 1.392 57.762 56.400 -0.051 0.000 0.819 179 E CB 0.097 29.775 29.700 -0.035 0.000 0.745 179 E HN 0.679 nan 8.360 nan 0.000 0.477 180 I N -0.261 120.252 120.570 -0.096 0.000 2.512 180 I HA -0.001 4.169 4.170 -0.000 0.000 0.247 180 I C 1.942 177.891 176.117 -0.280 0.000 1.094 180 I CA 0.700 61.898 61.300 -0.171 0.000 1.427 180 I CB 0.005 37.908 38.000 -0.161 0.000 1.149 180 I HN 0.055 nan 8.210 nan 0.000 0.438 181 I N -1.767 118.614 120.570 -0.315 0.000 4.050 181 I HA 0.539 4.709 4.170 -0.000 0.000 0.327 181 I C 1.205 177.233 176.117 -0.150 0.000 1.473 181 I CA 0.044 61.065 61.300 -0.464 0.000 1.124 181 I CB 0.061 37.396 38.000 -1.108 0.000 1.129 181 I HN 0.291 nan 8.210 nan 0.000 0.428 182 G N 3.317 112.060 108.800 -0.094 0.000 2.646 182 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.324 182 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.324 182 G C 0.722 175.581 174.900 -0.068 0.000 1.195 182 G CA 1.028 46.087 45.100 -0.069 0.000 0.976 182 G HN 0.629 nan 8.290 nan 0.000 0.546 183 E N 1.944 122.130 120.200 -0.025 0.000 2.435 183 E HA 0.302 4.652 4.350 -0.000 0.000 0.195 183 E C 1.711 178.550 176.600 0.399 0.000 1.029 183 E CA 0.093 56.518 56.400 0.042 0.000 0.865 183 E CB -0.233 29.492 29.700 0.043 0.000 0.833 183 E HN 0.857 nan 8.360 nan 0.000 0.510 184 G N 1.960 110.937 108.800 0.296 0.000 2.241 184 G HA2 0.003 3.962 3.960 -0.000 0.000 0.235 184 G HA3 0.003 3.962 3.960 -0.000 0.000 0.235 184 G C -0.267 174.838 174.900 0.340 0.000 1.127 184 G CA 0.209 45.520 45.100 0.351 0.000 0.867 184 G HN 0.044 nan 8.290 nan 0.000 0.473 185 L N 1.541 122.933 121.223 0.281 0.000 2.333 185 L HA 0.535 4.874 4.340 -0.000 0.000 0.269 185 L C 0.201 177.158 176.870 0.144 0.000 1.010 185 L CA -0.976 53.917 54.840 0.087 0.000 0.818 185 L CB 2.045 44.078 42.059 -0.044 0.000 1.306 185 L HN 0.361 nan 8.230 nan 0.000 0.430 186 I N 1.630 122.220 120.570 0.033 0.000 2.359 186 I HA 0.250 4.419 4.170 -0.000 0.000 0.294 186 I C -0.192 175.899 176.117 -0.044 0.000 0.987 186 I CA -0.788 60.529 61.300 0.027 0.000 1.225 186 I CB 1.892 39.833 38.000 -0.098 0.000 1.366 186 I HN 0.183 nan 8.210 nan 0.000 0.466 187 V N 7.877 127.735 119.914 -0.093 0.000 2.555 187 V HA 0.135 4.255 4.120 -0.000 0.000 0.286 187 V C -2.060 173.976 176.094 -0.097 0.000 1.044 187 V CA -1.450 60.741 62.300 -0.182 0.000 1.026 187 V CB 0.247 31.765 31.823 -0.510 0.000 0.981 187 V HN 0.595 nan 8.190 nan 0.000 0.480 188 P HA 0.124 nan 4.420 nan 0.000 0.264 188 P C -2.274 175.042 177.300 0.026 0.000 1.193 188 P CA -0.784 62.305 63.100 -0.018 0.000 0.763 188 P CB -0.230 31.466 31.700 -0.005 0.000 0.810 189 P HA 0.074 nan 4.420 nan 0.000 0.266 189 P C -2.487 174.934 177.300 0.202 0.000 1.193 189 P CA -0.927 62.271 63.100 0.162 0.000 0.770 189 P CB -0.621 31.184 31.700 0.175 0.000 0.836 190 P HA 0.063 nan 4.420 nan 0.000 0.269 190 P C 0.814 178.262 177.300 0.247 0.000 1.209 190 P CA 0.259 63.511 63.100 0.253 0.000 0.776 190 P CB 0.090 31.965 31.700 0.291 0.000 0.876 191 T N -2.771 111.864 114.554 0.136 0.000 3.084 191 T HA 0.240 4.590 4.350 -0.000 0.000 0.270 191 T C 0.371 175.098 174.700 0.046 0.000 1.008 191 T CA 0.021 62.185 62.100 0.107 0.000 0.900 191 T CB -0.556 68.359 68.868 0.079 0.000 1.084 191 T HN 0.530 nan 8.240 nan 0.000 0.538 192 T N -2.163 112.397 114.554 0.010 0.000 2.865 192 T HA 0.559 4.909 4.350 -0.000 0.000 0.294 192 T C 0.543 175.177 174.700 -0.109 0.000 1.119 192 T CA -0.657 61.421 62.100 -0.036 0.000 1.007 192 T CB 2.304 71.160 68.868 -0.021 0.000 1.225 192 T HN -0.060 nan 8.240 nan 0.000 0.515 193 E N -0.093 120.033 120.200 -0.124 0.000 2.107 193 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 193 E C 1.148 177.657 176.600 -0.152 0.000 0.982 193 E CA 1.131 57.419 56.400 -0.187 0.000 0.809 193 E CB 0.028 29.643 29.700 -0.141 0.000 0.756 193 E HN 0.640 nan 8.360 nan 0.000 0.459 194 D N 0.115 120.463 120.400 -0.086 0.000 2.084 194 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 194 D C 1.785 178.060 176.300 -0.041 0.000 0.985 194 D CA 0.847 54.813 54.000 -0.056 0.000 0.826 194 D CB -0.321 40.461 40.800 -0.031 0.000 0.978 194 D HN 0.177 nan 8.370 nan 0.000 0.456 195 Q N 0.198 119.983 119.800 -0.025 0.000 2.112 195 Q HA -0.194 4.145 4.340 -0.000 0.000 0.206 195 Q C 1.978 177.994 176.000 0.026 0.000 0.987 195 Q CA 1.714 57.526 55.803 0.014 0.000 0.858 195 Q CB -0.090 28.667 28.738 0.032 0.000 0.905 195 Q HN 0.224 nan 8.270 nan 0.000 0.420 196 A N 0.575 123.365 122.820 -0.051 0.000 1.972 196 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 196 A C 2.030 179.586 177.584 -0.046 0.000 1.169 196 A CA 1.357 53.349 52.037 -0.075 0.000 0.635 196 A CB -0.440 18.232 19.000 -0.546 0.000 0.810 196 A HN 0.318 nan 8.150 nan 0.000 0.446 197 R N -0.783 119.671 120.500 -0.077 0.000 2.062 197 R HA 0.031 4.371 4.340 -0.000 0.000 0.226 197 R C 2.469 178.776 176.300 0.011 0.000 1.125 197 R CA 1.085 57.162 56.100 -0.039 0.000 0.966 197 R CB -0.360 29.907 30.300 -0.055 0.000 0.861 197 R HN 0.438 nan 8.270 nan 0.000 0.433 198 A N 1.107 123.935 122.820 0.014 0.000 1.892 198 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 198 A C 2.143 179.762 177.584 0.058 0.000 1.188 198 A CA 1.898 53.953 52.037 0.030 0.000 0.631 198 A CB -0.544 18.474 19.000 0.030 0.000 0.822 198 A HN 0.276 nan 8.150 nan 0.000 0.447 199 R N -1.333 119.225 120.500 0.098 0.000 2.081 199 R HA -0.062 4.277 4.340 -0.000 0.000 0.235 199 R C 2.076 178.464 176.300 0.146 0.000 1.131 199 R CA 1.845 58.040 56.100 0.158 0.000 0.960 199 R CB -0.319 30.112 30.300 0.219 0.000 0.856 199 R HN 0.419 nan 8.270 nan 0.000 0.436 200 M N 0.335 120.017 119.600 0.136 0.000 2.374 200 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 200 M C 1.305 177.642 176.300 0.061 0.000 1.067 200 M CA 1.533 56.902 55.300 0.115 0.000 1.103 200 M CB -0.453 32.226 32.600 0.132 0.000 1.402 200 M HN 0.235 nan 8.290 nan 0.000 0.444 201 E N -0.543 119.682 120.200 0.043 0.000 2.340 201 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 201 E C 1.912 178.513 176.600 0.002 0.000 0.996 201 E CA 0.730 57.140 56.400 0.018 0.000 0.869 201 E CB 0.162 29.869 29.700 0.012 0.000 0.835 201 E HN 0.506 nan 8.360 nan 0.000 0.493 202 S N 0.130 115.831 115.700 0.002 0.000 2.447 202 S HA -0.069 4.401 4.470 -0.000 0.000 0.233 202 S C 1.945 176.507 174.600 -0.064 0.000 1.006 202 S CA 0.710 58.891 58.200 -0.032 0.000 0.957 202 S CB -0.506 62.672 63.200 -0.038 0.000 0.773 202 S HN 0.342 nan 8.310 nan 0.000 0.507 203 G N 1.944 110.716 108.800 -0.045 0.000 2.280 203 G HA2 -0.417 3.542 3.960 -0.000 0.000 0.282 203 G HA3 -0.417 3.542 3.960 -0.000 0.000 0.282 203 G C 0.667 175.484 174.900 -0.138 0.000 1.000 203 G CA 0.929 45.988 45.100 -0.068 0.000 0.751 203 G HN 0.932 nan 8.290 nan 0.000 0.515 204 Q N -1.530 118.132 119.800 -0.229 0.000 2.403 204 Q HA 0.427 4.767 4.340 -0.000 0.000 0.203 204 Q C 0.317 175.908 176.000 -0.680 0.000 0.932 204 Q CA 0.134 55.682 55.803 -0.425 0.000 0.945 204 Q CB 0.148 28.578 28.738 -0.514 0.000 1.045 204 Q HN 0.598 nan 8.270 nan 0.000 0.511 205 Y N 0.177 120.415 120.300 -0.104 0.000 2.524 205 Y HA 0.475 5.025 4.550 -0.000 0.000 0.347 205 Y C -0.070 175.652 175.900 -0.296 0.000 1.005 205 Y CA -1.675 56.316 58.100 -0.180 0.000 1.025 205 Y CB 1.399 39.787 38.460 -0.120 0.000 1.275 205 Y HN -0.127 nan 8.280 nan 0.000 0.460 206 R N 1.372 121.652 120.500 -0.368 0.000 2.784 206 R HA 0.464 4.804 4.340 -0.000 0.000 0.266 206 R C -0.370 175.571 176.300 -0.598 0.000 1.044 206 R CA 0.084 55.768 56.100 -0.694 0.000 1.151 206 R CB 0.645 30.132 30.300 -1.355 0.000 1.037 206 R HN 0.781 nan 8.270 nan 0.000 0.478 207 S N 0.281 115.760 115.700 -0.369 0.000 2.565 207 S HA 0.225 4.695 4.470 -0.000 0.000 0.274 207 S C -0.440 174.160 174.600 -0.001 0.000 1.144 207 S CA -0.952 57.228 58.200 -0.033 0.000 0.849 207 S CB 1.125 64.326 63.200 0.002 0.000 1.103 207 S HN 0.316 nan 8.310 nan 0.000 0.455 208 L N 1.113 122.273 121.223 -0.105 0.000 2.575 208 L HA 0.595 4.935 4.340 -0.000 0.000 0.228 208 L C 0.330 177.003 176.870 -0.329 0.000 1.075 208 L CA 1.042 55.713 54.840 -0.283 0.000 0.867 208 L CB -0.641 41.054 42.059 -0.608 0.000 1.097 208 L HN 0.921 nan 8.230 nan 0.000 0.485 209 D N -2.356 117.801 120.400 -0.405 0.000 2.710 209 D HA 0.049 4.689 4.640 -0.000 0.000 0.276 209 D C 0.549 176.618 176.300 -0.386 0.000 1.267 209 D CA -0.438 53.273 54.000 -0.482 0.000 0.772 209 D CB 0.581 40.794 40.800 -0.978 0.000 1.299 209 D HN -0.002 nan 8.370 nan 0.000 0.421 210 W N 1.258 122.505 121.300 -0.088 0.000 2.387 210 W HA -0.085 4.574 4.660 -0.001 0.000 0.272 210 W C 1.148 177.733 176.519 0.110 0.000 1.224 210 W CA 0.718 58.092 57.345 0.049 0.000 1.210 210 W CB -0.874 28.662 29.460 0.125 0.000 1.125 210 W HN 0.529 nan 8.180 nan 0.000 0.572 211 W N -1.704 119.308 121.300 -0.481 0.000 3.114 211 W HA 0.320 4.980 4.660 -0.000 0.000 0.279 211 W C -0.068 176.387 176.519 -0.107 0.000 1.277 211 W CA -0.781 56.331 57.345 -0.389 0.000 1.630 211 W CB -1.460 27.470 29.460 -0.883 0.000 1.087 211 W HN -0.179 nan 8.180 nan 0.000 0.637 212 F N 2.542 122.128 119.950 -0.607 0.000 2.366 212 F HA 0.472 4.999 4.527 -0.000 0.000 0.357 212 F C -0.716 175.025 175.800 -0.099 0.000 1.107 212 F CA -0.328 57.426 58.000 -0.409 0.000 1.208 212 F CB 0.214 38.699 39.000 -0.859 0.000 1.464 212 F HN -0.321 nan 8.300 nan 0.000 0.501 213 C N 2.960 122.438 119.300 0.297 0.000 2.493 213 C HA 0.703 5.163 4.460 -0.000 0.000 0.326 213 C C -1.003 174.165 174.990 0.297 0.000 1.200 213 C CA -0.644 58.518 59.018 0.239 0.000 1.739 213 C CB 0.774 28.517 27.740 0.006 0.000 2.300 213 C HN 0.945 nan 8.230 nan 0.000 0.500 214 W N 2.791 124.106 121.300 0.025 0.000 3.146 214 W HA 0.680 5.339 4.660 -0.000 0.000 0.319 214 W C -1.486 175.094 176.519 0.103 0.000 1.258 214 W CA -0.625 56.733 57.345 0.022 0.000 1.189 214 W CB 0.489 30.016 29.460 0.112 0.000 1.412 214 W HN 0.662 nan 8.180 nan 0.000 0.567 215 D N 0.063 120.551 120.400 0.147 0.000 2.758 215 D HA 0.640 5.280 4.640 -0.000 0.000 0.262 215 D C -0.594 175.877 176.300 0.286 0.000 1.113 215 D CA -0.592 53.470 54.000 0.103 0.000 1.114 215 D CB 1.182 42.075 40.800 0.154 0.000 1.363 215 D HN 0.438 nan 8.370 nan 0.000 0.617 216 T N -2.656 112.018 114.554 0.201 0.000 3.401 216 T HA 0.415 4.764 4.350 -0.000 0.000 0.341 216 T C -2.064 172.726 174.700 0.150 0.000 1.674 216 T CA -1.028 61.203 62.100 0.217 0.000 1.600 216 T CB 0.760 69.754 68.868 0.209 0.000 0.974 216 T HN 0.289 nan 8.240 nan 0.000 0.672 217 P HA 0.397 nan 4.420 nan 0.000 0.255 217 P C 0.096 177.450 177.300 0.090 0.000 1.301 217 P CA -0.187 62.971 63.100 0.097 0.000 0.817 217 P CB -0.045 31.705 31.700 0.083 0.000 1.259 218 A N 0.627 123.523 122.820 0.126 0.000 2.304 218 A HA 0.540 4.860 4.320 -0.000 0.000 0.323 218 A C 0.559 178.211 177.584 0.114 0.000 1.195 218 A CA -0.420 51.697 52.037 0.133 0.000 0.826 218 A CB 0.719 19.866 19.000 0.246 0.000 1.184 218 A HN 0.213 nan 8.150 nan 0.000 0.496 219 S N 1.951 117.700 115.700 0.081 0.000 2.563 219 S HA 0.029 4.499 4.470 -0.000 0.000 0.284 219 S C 1.243 175.875 174.600 0.053 0.000 1.331 219 S CA 0.351 58.584 58.200 0.055 0.000 1.047 219 S CB 0.467 63.689 63.200 0.037 0.000 0.859 219 S HN 0.905 nan 8.310 nan 0.000 0.514 220 R N 1.141 121.659 120.500 0.031 0.000 2.127 220 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 220 R C 0.665 176.960 176.300 -0.009 0.000 1.134 220 R CA 2.065 58.171 56.100 0.010 0.000 0.975 220 R CB -0.550 29.751 30.300 0.001 0.000 0.865 220 R HN 0.773 nan 8.270 nan 0.000 0.447 221 D N 0.638 121.034 120.400 -0.006 0.000 2.123 221 D HA -0.115 4.524 4.640 -0.000 0.000 0.200 221 D C 1.405 177.689 176.300 -0.027 0.000 0.976 221 D CA 0.954 54.940 54.000 -0.024 0.000 0.831 221 D CB -0.427 40.364 40.800 -0.016 0.000 0.974 221 D HN 0.224 nan 8.370 nan 0.000 0.469 222 D N 0.239 120.648 120.400 0.014 0.000 2.133 222 D HA -0.122 4.517 4.640 -0.000 0.000 0.195 222 D C 2.180 178.528 176.300 0.081 0.000 0.997 222 D CA 0.634 54.668 54.000 0.057 0.000 0.840 222 D CB -0.039 40.821 40.800 0.101 0.000 0.947 222 D HN 0.077 nan 8.370 nan 0.000 0.452 223 V N 0.873 120.817 119.914 0.049 0.000 2.346 223 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 223 V C 2.220 178.198 176.094 -0.194 0.000 1.037 223 V CA 1.420 63.679 62.300 -0.068 0.000 1.029 223 V CB -0.394 31.393 31.823 -0.060 0.000 0.663 223 V HN 0.169 nan 8.190 nan 0.000 0.454 224 E N -0.047 120.066 120.200 -0.146 0.000 2.204 224 E HA -0.262 4.087 4.350 -0.000 0.000 0.195 224 E C 2.174 178.636 176.600 -0.230 0.000 0.990 224 E CA 1.251 57.551 56.400 -0.167 0.000 0.821 224 E CB -0.061 29.572 29.700 -0.113 0.000 0.750 224 E HN 0.684 nan 8.360 nan 0.000 0.477 225 E N 0.895 120.944 120.200 -0.252 0.000 2.047 225 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 225 E C 2.128 178.244 176.600 -0.806 0.000 0.987 225 E CA 0.869 57.020 56.400 -0.415 0.000 0.799 225 E CB -0.058 29.462 29.700 -0.299 0.000 0.752 225 E HN 0.206 nan 8.360 nan 0.000 0.449 226 A N 1.642 124.123 122.820 -0.565 0.000 1.917 226 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 226 A C 2.179 179.526 177.584 -0.395 0.000 1.182 226 A CA 1.716 53.478 52.037 -0.459 0.000 0.633 226 A CB -0.570 18.313 19.000 -0.195 0.000 0.819 226 A HN 0.215 nan 8.150 nan 0.000 0.448 227 R N -1.531 118.753 120.500 -0.360 0.000 2.148 227 R HA -0.031 4.308 4.340 -0.000 0.000 0.223 227 R C 2.373 178.553 176.300 -0.201 0.000 1.088 227 R CA 1.140 57.088 56.100 -0.253 0.000 0.985 227 R CB -0.208 29.956 30.300 -0.228 0.000 0.880 227 R HN 0.383 nan 8.270 nan 0.000 0.451 228 R N 0.365 120.704 120.500 -0.269 0.000 2.070 228 R HA -0.102 4.238 4.340 -0.000 0.000 0.233 228 R C 1.861 178.126 176.300 -0.058 0.000 1.137 228 R CA 1.690 57.683 56.100 -0.178 0.000 0.945 228 R CB -0.660 29.508 30.300 -0.221 0.000 0.845 228 R HN 0.332 nan 8.270 nan 0.000 0.430 229 Y N 0.257 120.499 120.300 -0.097 0.000 2.030 229 Y HA -0.372 4.178 4.550 -0.000 0.000 0.272 229 Y C 2.178 178.024 175.900 -0.090 0.000 1.185 229 Y CA 1.140 59.176 58.100 -0.107 0.000 1.120 229 Y CB -0.460 37.931 38.460 -0.115 0.000 0.955 229 Y HN 0.047 nan 8.280 nan 0.000 0.495 230 L N -0.505 120.767 121.223 0.082 0.000 2.056 230 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 230 L C 2.650 179.514 176.870 -0.010 0.000 1.078 230 L CA 1.082 55.932 54.840 0.017 0.000 0.749 230 L CB -0.534 41.514 42.059 -0.020 0.000 0.901 230 L HN 0.176 nan 8.230 nan 0.000 0.433 231 R N -0.097 120.386 120.500 -0.029 0.000 2.105 231 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 231 R C 2.465 178.755 176.300 -0.016 0.000 1.135 231 R CA 1.649 57.730 56.100 -0.032 0.000 0.967 231 R CB -0.212 30.060 30.300 -0.047 0.000 0.861 231 R HN 0.285 nan 8.270 nan 0.000 0.442 232 R N 0.274 120.772 120.500 -0.004 0.000 2.062 232 R HA -0.084 4.255 4.340 -0.000 0.000 0.231 232 R C 2.140 178.435 176.300 -0.008 0.000 1.136 232 R CA 1.522 57.621 56.100 -0.002 0.000 0.948 232 R CB -0.347 29.958 30.300 0.010 0.000 0.845 232 R HN 0.189 nan 8.270 nan 0.000 0.430 233 A N 0.762 123.577 122.820 -0.009 0.000 1.958 233 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 233 A C 2.313 179.890 177.584 -0.011 0.000 1.178 233 A CA 1.977 54.004 52.037 -0.016 0.000 0.642 233 A CB -0.803 18.187 19.000 -0.017 0.000 0.816 233 A HN 0.602 nan 8.150 nan 0.000 0.453 234 A N -1.153 121.661 122.820 -0.011 0.000 2.072 234 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 234 A C 0.889 178.468 177.584 -0.008 0.000 1.156 234 A CA 0.244 52.275 52.037 -0.010 0.000 0.701 234 A CB -0.074 18.917 19.000 -0.015 0.000 0.816 234 A HN 0.363 nan 8.150 nan 0.000 0.458 235 E N 1.218 121.413 120.200 -0.008 0.000 2.324 235 E HA 0.093 4.443 4.350 -0.000 0.000 0.271 235 E C -0.249 176.351 176.600 -0.001 0.000 1.028 235 E CA -0.035 56.361 56.400 -0.005 0.000 0.890 235 E CB 0.599 30.296 29.700 -0.005 0.000 1.004 235 E HN 0.327 nan 8.360 nan 0.000 0.431 236 K N 4.747 125.148 120.400 0.001 0.000 2.453 236 K HA 0.050 4.369 4.320 -0.000 0.000 0.280 236 K C -2.120 174.485 176.600 0.009 0.000 1.045 236 K CA -1.147 55.143 56.287 0.006 0.000 1.059 236 K CB 0.183 32.687 32.500 0.007 0.000 0.901 236 K HN 0.142 nan 8.250 nan 0.000 0.475 237 P HA 0.021 nan 4.420 nan 0.000 0.268 237 P C -1.398 175.914 177.300 0.020 0.000 1.204 237 P CA -0.196 62.915 63.100 0.018 0.000 0.768 237 P CB 1.124 32.839 31.700 0.026 0.000 0.842 238 A N 3.517 126.347 122.820 0.017 0.000 2.276 238 A HA 0.459 4.779 4.320 -0.000 0.000 0.300 238 A C -0.284 177.313 177.584 0.021 0.000 1.235 238 A CA -0.478 51.569 52.037 0.017 0.000 0.867 238 A CB -0.306 18.701 19.000 0.012 0.000 1.137 238 A HN 0.569 nan 8.150 nan 0.000 0.527 239 K N 0.861 121.276 120.400 0.026 0.000 6.692 239 K HA -0.107 4.213 4.320 -0.000 0.000 0.775 239 K C -0.909 175.718 176.600 0.045 0.000 2.128 239 K CA 0.399 56.705 56.287 0.031 0.000 1.684 239 K CB -1.042 31.471 32.500 0.022 0.000 1.997 239 K HN 0.674 nan 8.250 nan 0.000 0.306 240 L N 4.903 126.164 121.223 0.064 0.000 2.331 240 L HA 0.150 4.490 4.340 -0.000 0.000 0.278 240 L C 1.883 178.813 176.870 0.100 0.000 1.106 240 L CA -0.538 54.358 54.840 0.092 0.000 0.824 240 L CB 0.558 42.696 42.059 0.131 0.000 1.142 240 L HN 0.576 nan 8.230 nan 0.000 0.443 241 L N 2.790 124.076 121.223 0.104 0.000 2.265 241 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 241 L C 2.108 179.057 176.870 0.131 0.000 1.117 241 L CA 1.115 56.013 54.840 0.096 0.000 0.782 241 L CB -0.545 41.570 42.059 0.093 0.000 0.914 241 L HN 0.661 nan 8.230 nan 0.000 0.441 242 Y N 1.339 121.670 120.300 0.052 0.000 2.165 242 Y HA -0.289 4.261 4.550 -0.000 0.000 0.286 242 Y C 2.369 178.295 175.900 0.044 0.000 1.155 242 Y CA 1.853 59.989 58.100 0.059 0.000 1.164 242 Y CB -0.128 38.370 38.460 0.063 0.000 0.978 242 Y HN 0.184 nan 8.280 nan 0.000 0.513 243 E N -0.102 120.043 120.200 -0.090 0.000 2.106 243 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 243 E C 2.084 178.600 176.600 -0.141 0.000 0.984 243 E CA 1.254 57.549 56.400 -0.175 0.000 0.806 243 E CB -0.050 29.633 29.700 -0.028 0.000 0.750 243 E HN 0.571 nan 8.360 nan 0.000 0.458 244 E N 0.970 121.129 120.200 -0.068 0.000 2.118 244 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 244 E C 1.111 177.662 176.600 -0.082 0.000 0.992 244 E CA 0.746 57.113 56.400 -0.054 0.000 0.804 244 E CB -0.394 29.295 29.700 -0.019 0.000 0.741 244 E HN 0.198 nan 8.360 nan 0.000 0.458 245 A N 0.000 122.756 122.820 -0.107 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 51.966 52.037 -0.118 0.000 0.836 245 A CB 0.000 18.939 19.000 -0.101 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486