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 1bj9_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPWGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLEDG ITFPKDAPSP FIFKTLEEQG L 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.659 176.870 -0.352 0.000 1.165 4 L CA 0.000 54.702 54.840 -0.230 0.000 0.813 4 L CB 0.000 41.923 42.059 -0.226 0.000 0.961 5 V N 1.896 121.557 119.914 -0.423 0.000 2.735 5 V HA 0.604 4.726 4.120 0.002 0.000 0.310 5 V C -0.974 174.750 176.094 -0.616 0.000 1.061 5 V CA -0.736 61.317 62.300 -0.412 0.000 0.913 5 V CB 2.196 33.891 31.823 -0.213 0.000 1.005 5 V HN 0.553 nan 8.190 nan 0.000 0.428 6 H N 2.509 121.345 119.070 -0.391 0.000 2.860 6 H HA 0.521 5.078 4.556 0.002 0.000 0.312 6 H C -0.852 174.116 175.328 -0.599 0.000 0.995 6 H CA -0.381 55.185 56.048 -0.804 0.000 1.311 6 H CB 1.935 30.872 29.762 -1.376 0.000 1.478 6 H HN 0.399 nan 8.280 nan 0.000 0.508 7 V N 2.167 121.973 119.914 -0.180 0.000 2.481 7 V HA 0.430 4.551 4.120 0.002 0.000 0.286 7 V C 0.824 176.966 176.094 0.078 0.000 1.042 7 V CA -0.998 61.247 62.300 -0.092 0.000 0.928 7 V CB 1.409 33.207 31.823 -0.042 0.000 0.986 7 V HN 0.875 nan 8.190 nan 0.000 0.462 8 A N 3.570 126.342 122.820 -0.079 0.000 2.492 8 A HA 0.488 4.809 4.320 0.002 0.000 0.254 8 A C 0.451 178.074 177.584 0.066 0.000 1.091 8 A CA 0.185 52.212 52.037 -0.017 0.000 0.768 8 A CB 0.317 19.172 19.000 -0.242 0.000 1.028 8 A HN 0.859 nan 8.150 nan 0.000 0.498 9 S N 2.877 118.631 115.700 0.089 0.000 2.733 9 S HA 0.430 4.901 4.470 0.002 0.000 0.307 9 S C -0.351 174.315 174.600 0.109 0.000 1.127 9 S CA -0.597 57.659 58.200 0.092 0.000 1.097 9 S CB 0.316 63.572 63.200 0.094 0.000 1.003 9 S HN 0.724 nan 8.310 nan 0.000 0.477 10 V N 4.906 124.896 119.914 0.126 0.000 2.720 10 V HA 0.004 4.125 4.120 0.002 0.000 0.307 10 V C 0.578 176.799 176.094 0.212 0.000 1.071 10 V CA 0.205 62.619 62.300 0.190 0.000 1.199 10 V CB -0.122 31.816 31.823 0.190 0.000 0.900 10 V HN 0.822 nan 8.190 nan 0.000 0.494 11 E N 2.684 123.073 120.200 0.315 0.000 2.480 11 E HA 0.020 4.371 4.350 0.002 0.000 0.258 11 E C 0.250 176.945 176.600 0.157 0.000 0.984 11 E CA 0.188 56.757 56.400 0.281 0.000 0.930 11 E CB 0.204 30.182 29.700 0.464 0.000 0.936 11 E HN 0.474 nan 8.360 nan 0.000 0.466 12 K N 2.796 123.259 120.400 0.105 0.000 2.404 12 K HA 0.057 4.379 4.320 0.002 0.000 0.271 12 K C 1.141 177.730 176.600 -0.019 0.000 1.130 12 K CA 0.993 57.309 56.287 0.048 0.000 1.181 12 K CB -0.877 31.650 32.500 0.044 0.000 0.840 12 K HN 0.919 nan 8.250 nan 0.000 0.483 13 G N 3.300 112.095 108.800 -0.008 0.000 2.155 13 G HA2 -0.249 3.713 3.960 0.002 0.000 0.257 13 G HA3 -0.249 3.713 3.960 0.002 0.000 0.257 13 G C 0.074 174.905 174.900 -0.115 0.000 0.983 13 G CA 0.479 45.549 45.100 -0.051 0.000 0.676 13 G HN 0.645 nan 8.290 nan 0.000 0.528 14 R N 0.441 120.870 120.500 -0.117 0.000 2.457 14 R HA 0.730 5.071 4.340 0.002 0.000 0.284 14 R C 0.591 176.921 176.300 0.051 0.000 1.024 14 R CA 0.345 56.305 56.100 -0.234 0.000 1.025 14 R CB 1.475 31.487 30.300 -0.479 0.000 1.063 14 R HN 0.666 nan 8.270 nan 0.000 0.493 15 S N 0.201 115.910 115.700 0.015 0.000 2.810 15 S HA 0.188 4.660 4.470 0.002 0.000 0.315 15 S C 0.842 175.578 174.600 0.227 0.000 1.138 15 S CA -0.765 57.558 58.200 0.205 0.000 0.889 15 S CB 0.600 63.872 63.200 0.119 0.000 1.236 15 S HN 0.640 nan 8.310 nan 0.000 0.548 16 Y N 1.483 121.742 120.300 -0.069 0.000 2.069 16 Y HA -0.192 4.359 4.550 0.002 0.000 0.278 16 Y C 2.860 178.703 175.900 -0.095 0.000 1.175 16 Y CA 3.324 61.133 58.100 -0.485 0.000 1.134 16 Y CB -1.290 36.864 38.460 -0.511 0.000 0.965 16 Y HN 0.916 nan 8.280 nan 0.000 0.498 17 E N 0.470 120.561 120.200 -0.183 0.000 2.130 17 E HA -0.262 4.089 4.350 0.002 0.000 0.196 17 E C 1.786 178.264 176.600 -0.204 0.000 0.998 17 E CA 1.842 58.104 56.400 -0.231 0.000 0.806 17 E CB -1.021 28.635 29.700 -0.073 0.000 0.738 17 E HN 0.771 nan 8.360 nan 0.000 0.459 18 D N -1.018 119.263 120.400 -0.198 0.000 2.117 18 D HA -0.055 4.586 4.640 0.002 0.000 0.198 18 D C 1.846 178.014 176.300 -0.220 0.000 0.982 18 D CA 1.203 55.044 54.000 -0.266 0.000 0.828 18 D CB -0.223 40.205 40.800 -0.620 0.000 0.967 18 D HN 0.516 nan 8.370 nan 0.000 0.464 19 F N 1.167 121.131 119.950 0.024 0.000 2.146 19 F HA -0.129 4.399 4.527 0.002 0.000 0.298 19 F C 2.679 178.262 175.800 -0.361 0.000 1.096 19 F CA 0.648 58.653 58.000 0.008 0.000 1.275 19 F CB -0.619 38.597 39.000 0.360 0.000 1.008 19 F HN -0.143 nan 8.300 nan 0.000 0.480 20 Q N 1.099 120.752 119.800 -0.245 0.000 2.197 20 Q HA -0.207 4.134 4.340 0.002 0.000 0.207 20 Q C 1.862 177.695 176.000 -0.279 0.000 0.984 20 Q CA 1.763 57.338 55.803 -0.380 0.000 0.869 20 Q CB -0.274 28.188 28.738 -0.460 0.000 0.906 20 Q HN 0.296 nan 8.270 nan 0.000 0.426 21 K N -1.052 119.213 120.400 -0.226 0.000 2.062 21 K HA -0.051 4.271 4.320 0.002 0.000 0.205 21 K C 1.980 178.338 176.600 -0.402 0.000 1.051 21 K CA 1.327 57.517 56.287 -0.163 0.000 0.941 21 K CB -0.009 32.501 32.500 0.016 0.000 0.719 21 K HN 0.104 nan 8.250 nan 0.000 0.440 22 V N 0.790 120.298 119.914 -0.678 0.000 2.358 22 V HA -0.260 3.861 4.120 0.002 0.000 0.246 22 V C 2.096 177.857 176.094 -0.554 0.000 1.047 22 V CA 1.601 63.311 62.300 -0.983 0.000 1.035 22 V CB -0.632 30.642 31.823 -0.916 0.000 0.658 22 V HN 0.258 nan 8.190 nan 0.000 0.452 23 Y N 1.833 121.752 120.300 -0.634 0.000 2.097 23 Y HA -0.285 4.266 4.550 0.002 0.000 0.282 23 Y C 2.371 178.071 175.900 -0.334 0.000 1.152 23 Y CA 2.174 59.931 58.100 -0.571 0.000 1.136 23 Y CB -0.724 37.239 38.460 -0.829 0.000 0.975 23 Y HN 0.334 nan 8.280 nan 0.000 0.498 24 N N -0.175 118.561 118.700 0.060 0.000 2.149 24 N HA -0.225 4.517 4.740 0.002 0.000 0.188 24 N C 1.935 177.423 175.510 -0.036 0.000 1.019 24 N CA 0.854 53.943 53.050 0.064 0.000 0.857 24 N CB -0.323 38.188 38.487 0.040 0.000 0.997 24 N HN 0.496 nan 8.380 nan 0.000 0.426 25 A N 1.139 123.909 122.820 -0.084 0.000 1.930 25 A HA -0.057 4.264 4.320 0.002 0.000 0.217 25 A C 2.108 179.629 177.584 -0.105 0.000 1.175 25 A CA 0.870 52.881 52.037 -0.042 0.000 0.627 25 A CB -0.426 18.609 19.000 0.058 0.000 0.815 25 A HN 0.171 nan 8.150 nan 0.000 0.443 26 I N -0.369 120.093 120.570 -0.179 0.000 2.252 26 I HA -0.234 3.937 4.170 0.002 0.000 0.245 26 I C 2.962 179.039 176.117 -0.066 0.000 1.102 26 I CA 0.948 62.175 61.300 -0.121 0.000 1.385 26 I CB -0.265 37.605 38.000 -0.217 0.000 1.064 26 I HN 0.348 nan 8.210 nan 0.000 0.414 27 A N 0.812 123.517 122.820 -0.191 0.000 1.902 27 A HA -0.173 4.149 4.320 0.002 0.000 0.217 27 A C 2.271 179.847 177.584 -0.013 0.000 1.181 27 A CA 1.471 53.427 52.037 -0.136 0.000 0.623 27 A CB -0.856 18.045 19.000 -0.165 0.000 0.818 27 A HN 0.385 nan 8.150 nan 0.000 0.443 28 L N -0.888 120.328 121.223 -0.011 0.000 2.141 28 L HA -0.145 4.196 4.340 0.002 0.000 0.209 28 L C 2.584 179.464 176.870 0.017 0.000 1.094 28 L CA 1.727 56.573 54.840 0.010 0.000 0.763 28 L CB -0.286 41.773 42.059 0.001 0.000 0.908 28 L HN 0.454 nan 8.230 nan 0.000 0.437 29 K N 0.499 120.896 120.400 -0.006 0.000 2.103 29 K HA -0.130 4.191 4.320 0.002 0.000 0.204 29 K C 2.143 178.864 176.600 0.202 0.000 1.052 29 K CA 0.925 57.190 56.287 -0.037 0.000 0.945 29 K CB 0.040 32.325 32.500 -0.359 0.000 0.722 29 K HN 0.220 nan 8.250 nan 0.000 0.443 30 L N 0.640 122.050 121.223 0.311 0.000 2.083 30 L HA -0.166 4.176 4.340 0.002 0.000 0.209 30 L C 2.798 179.781 176.870 0.189 0.000 1.083 30 L CA 1.227 56.239 54.840 0.286 0.000 0.752 30 L CB -0.339 41.787 42.059 0.113 0.000 0.899 30 L HN 0.251 nan 8.230 nan 0.000 0.433 31 R N 0.203 120.777 120.500 0.123 0.000 2.081 31 R HA -0.237 4.104 4.340 0.002 0.000 0.235 31 R C 2.214 178.575 176.300 0.103 0.000 1.131 31 R CA 1.979 58.136 56.100 0.095 0.000 0.960 31 R CB -0.098 30.242 30.300 0.066 0.000 0.856 31 R HN 0.413 nan 8.270 nan 0.000 0.436 32 E N 0.093 120.353 120.200 0.101 0.000 2.072 32 E HA -0.138 4.213 4.350 0.002 0.000 0.190 32 E C -0.101 176.578 176.600 0.132 0.000 0.982 32 E CA 1.176 57.629 56.400 0.089 0.000 0.803 32 E CB 0.120 29.849 29.700 0.047 0.000 0.755 32 E HN 0.199 nan 8.360 nan 0.000 0.453 33 D N 1.515 122.040 120.400 0.209 0.000 3.057 33 D HA -0.019 4.622 4.640 0.002 0.000 0.246 33 D C -0.110 176.391 176.300 0.334 0.000 1.238 33 D CA 0.103 54.286 54.000 0.305 0.000 0.949 33 D CB 0.411 41.490 40.800 0.466 0.000 1.086 33 D HN 0.305 nan 8.370 nan 0.000 0.487 34 D N -0.635 119.893 120.400 0.213 0.000 2.347 34 D HA -0.132 4.510 4.640 0.002 0.000 0.215 34 D C 1.522 177.906 176.300 0.139 0.000 0.976 34 D CA 0.591 54.692 54.000 0.169 0.000 0.884 34 D CB -0.192 40.678 40.800 0.117 0.000 0.915 34 D HN 0.369 nan 8.370 nan 0.000 0.526 35 E N 0.331 120.620 120.200 0.149 0.000 2.274 35 E HA -0.078 4.273 4.350 0.002 0.000 0.194 35 E C 0.591 177.226 176.600 0.058 0.000 0.996 35 E CA 0.087 56.545 56.400 0.098 0.000 0.840 35 E CB -1.205 28.549 29.700 0.091 0.000 0.772 35 E HN 0.528 nan 8.360 nan 0.000 0.491 36 Y N 1.593 121.859 120.300 -0.056 0.000 2.969 36 Y HA 0.126 4.677 4.550 0.002 0.000 0.339 36 Y C 0.425 176.221 175.900 -0.173 0.000 1.272 36 Y CA 0.835 58.804 58.100 -0.219 0.000 1.577 36 Y CB 0.190 38.235 38.460 -0.692 0.000 1.234 36 Y HN 0.354 nan 8.280 nan 0.000 0.590 37 D N 4.294 124.075 120.400 -1.032 0.000 2.803 37 D HA -0.284 4.357 4.640 0.002 0.000 0.233 37 D C 0.322 176.455 176.300 -0.279 0.000 1.182 37 D CA 1.818 55.395 54.000 -0.704 0.000 0.726 37 D CB -1.679 38.655 40.800 -0.777 0.000 0.987 37 D HN 1.267 nan 8.370 nan 0.000 0.412 38 N N -2.105 116.485 118.700 -0.183 0.000 2.725 38 N HA 0.026 4.767 4.740 0.002 0.000 0.251 38 N C 1.579 177.056 175.510 -0.055 0.000 1.031 38 N CA 2.074 55.072 53.050 -0.087 0.000 0.720 38 N CB -2.618 35.833 38.487 -0.061 0.000 0.930 38 N HN 2.222 nan 8.380 nan 0.000 0.543 39 Y N -3.837 116.437 120.300 -0.045 0.000 4.729 39 Y HA -0.227 4.325 4.550 0.002 0.000 0.239 39 Y C 1.697 177.603 175.900 0.009 0.000 1.043 39 Y CA 2.063 60.163 58.100 -0.001 0.000 2.045 39 Y CB -2.319 36.151 38.460 0.017 0.000 1.599 39 Y HN 1.035 nan 8.280 nan 0.000 0.655 40 I N 0.451 121.012 120.570 -0.015 0.000 2.480 40 I HA 0.385 4.556 4.170 0.002 0.000 0.251 40 I C 1.631 177.784 176.117 0.061 0.000 1.124 40 I CA 1.620 62.932 61.300 0.021 0.000 1.444 40 I CB 0.400 38.409 38.000 0.015 0.000 1.098 40 I HN 1.629 nan 8.210 nan 0.000 0.428 41 G N -0.443 108.407 108.800 0.083 0.000 2.661 41 G HA2 -0.267 3.695 3.960 0.002 0.000 0.685 41 G HA3 -0.267 3.695 3.960 0.002 0.000 0.685 41 G C -0.362 174.614 174.900 0.128 0.000 1.298 41 G CA -0.498 44.682 45.100 0.133 0.000 0.855 41 G HN 0.079 nan 8.290 nan 0.000 0.560 42 Y N 1.644 121.942 120.300 -0.003 0.000 2.490 42 Y HA 0.233 4.784 4.550 0.002 0.000 0.281 42 Y C 2.756 178.496 175.900 -0.268 0.000 1.174 42 Y CA 1.504 59.431 58.100 -0.289 0.000 1.295 42 Y CB 0.079 38.021 38.460 -0.862 0.000 1.062 42 Y HN 0.842 nan 8.280 nan 0.000 0.522 43 G N 1.762 110.555 108.800 -0.013 0.000 2.631 43 G HA2 -0.287 3.674 3.960 0.002 0.000 0.219 43 G HA3 -0.287 3.674 3.960 0.002 0.000 0.219 43 G C -0.540 174.365 174.900 0.009 0.000 1.214 43 G CA 1.119 46.203 45.100 -0.028 0.000 0.785 43 G HN 0.273 nan 8.290 nan 0.000 0.596 44 P HA -0.074 nan 4.420 nan 0.000 0.215 44 P C 2.151 179.516 177.300 0.109 0.000 1.157 44 P CA 0.971 64.130 63.100 0.098 0.000 0.868 44 P CB -0.275 31.508 31.700 0.137 0.000 0.788 45 V N -0.578 119.400 119.914 0.107 0.000 2.490 45 V HA -0.200 3.922 4.120 0.002 0.000 0.250 45 V C 2.136 178.248 176.094 0.030 0.000 1.061 45 V CA 1.580 63.934 62.300 0.089 0.000 1.064 45 V CB -1.070 30.820 31.823 0.113 0.000 0.670 45 V HN 0.009 nan 8.190 nan 0.000 0.461 46 L N -1.084 120.131 121.223 -0.013 0.000 2.109 46 L HA -0.089 4.253 4.340 0.002 0.000 0.207 46 L C 2.481 179.392 176.870 0.068 0.000 1.086 46 L CA 1.167 55.990 54.840 -0.030 0.000 0.760 46 L CB -0.576 41.415 42.059 -0.113 0.000 0.910 46 L HN 0.226 nan 8.230 nan 0.000 0.437 47 V N -0.058 119.918 119.914 0.103 0.000 2.343 47 V HA -0.287 3.834 4.120 0.002 0.000 0.247 47 V C 2.663 178.948 176.094 0.318 0.000 1.051 47 V CA 1.748 64.176 62.300 0.214 0.000 1.036 47 V CB -0.636 31.270 31.823 0.137 0.000 0.654 47 V HN 0.440 nan 8.190 nan 0.000 0.451 48 R N -0.425 120.226 120.500 0.252 0.000 2.096 48 R HA -0.171 4.170 4.340 0.002 0.000 0.235 48 R C 2.269 178.643 176.300 0.125 0.000 1.127 48 R CA 1.633 57.926 56.100 0.321 0.000 0.968 48 R CB -0.316 30.085 30.300 0.169 0.000 0.861 48 R HN 0.453 nan 8.270 nan 0.000 0.440 49 L N 0.577 121.796 121.223 -0.007 0.000 2.046 49 L HA -0.053 4.289 4.340 0.002 0.000 0.208 49 L C 2.180 179.004 176.870 -0.076 0.000 1.077 49 L CA 2.169 56.902 54.840 -0.178 0.000 0.747 49 L CB -0.731 41.191 42.059 -0.228 0.000 0.896 49 L HN 0.175 nan 8.230 nan 0.000 0.432 50 A N -0.303 122.578 122.820 0.103 0.000 1.972 50 A HA -0.249 4.073 4.320 0.002 0.000 0.219 50 A C 2.246 179.954 177.584 0.207 0.000 1.169 50 A CA 1.635 53.769 52.037 0.162 0.000 0.635 50 A CB -1.337 17.812 19.000 0.247 0.000 0.810 50 A HN 0.839 nan 8.150 nan 0.000 0.446 51 W N -0.155 121.257 121.300 0.188 0.000 2.409 51 W HA -0.146 4.515 4.660 0.002 0.000 0.299 51 W C 1.699 178.351 176.519 0.223 0.000 1.203 51 W CA 1.561 59.041 57.345 0.224 0.000 1.298 51 W CB -0.723 28.941 29.460 0.341 0.000 1.127 51 W HN 0.558 nan 8.180 nan 0.000 0.528 52 H N 1.366 120.076 119.070 -0.600 0.000 2.389 52 H HA -0.133 4.425 4.556 0.002 0.000 0.299 52 H C 2.257 177.369 175.328 -0.359 0.000 1.081 52 H CA 2.057 57.704 56.048 -0.669 0.000 1.345 52 H CB 0.091 29.563 29.762 -0.483 0.000 1.393 52 H HN 0.319 nan 8.280 nan 0.000 0.520 53 I N -1.847 118.646 120.570 -0.128 0.000 2.928 53 I HA -0.018 4.153 4.170 0.002 0.000 0.266 53 I C 1.849 177.972 176.117 0.010 0.000 1.234 53 I CA 0.832 62.106 61.300 -0.043 0.000 1.483 53 I CB 0.180 38.176 38.000 -0.007 0.000 1.097 53 I HN -0.098 nan 8.210 nan 0.000 0.455 54 S N 1.118 116.808 115.700 -0.016 0.000 2.486 54 S HA 0.202 4.673 4.470 0.002 0.000 0.220 54 S C 1.888 176.518 174.600 0.050 0.000 1.011 54 S CA 0.594 58.812 58.200 0.030 0.000 0.921 54 S CB 0.089 63.321 63.200 0.052 0.000 0.785 54 S HN 0.680 nan 8.310 nan 0.000 0.517 55 G N 1.830 110.567 108.800 -0.105 0.000 3.026 55 G HA2 -0.017 3.945 3.960 0.002 0.000 0.208 55 G HA3 -0.017 3.945 3.960 0.002 0.000 0.208 55 G C 1.137 176.024 174.900 -0.022 0.000 1.169 55 G CA 0.942 45.987 45.100 -0.093 0.000 0.788 55 G HN 0.577 nan 8.290 nan 0.000 0.533 56 T N -3.938 110.627 114.554 0.017 0.000 3.107 56 T HA 0.038 4.389 4.350 0.002 0.000 0.249 56 T C 0.766 175.542 174.700 0.126 0.000 1.096 56 T CA -0.791 61.338 62.100 0.049 0.000 1.012 56 T CB 0.004 68.911 68.868 0.064 0.000 0.977 56 T HN 0.197 nan 8.240 nan 0.000 0.527 57 W N 2.948 124.229 121.300 -0.032 0.000 2.170 57 W HA 0.400 5.061 4.660 0.002 0.000 0.342 57 W C -0.525 175.959 176.519 -0.058 0.000 1.294 57 W CA -0.215 57.116 57.345 -0.023 0.000 1.246 57 W CB 0.420 29.874 29.460 -0.011 0.000 1.156 57 W HN 0.022 nan 8.180 nan 0.000 0.572 58 D N 4.702 124.656 120.400 -0.743 0.000 2.421 58 D HA 0.059 4.700 4.640 0.002 0.000 0.254 58 D C 0.897 176.415 176.300 -1.304 0.000 1.238 58 D CA -0.408 53.137 54.000 -0.759 0.000 0.919 58 D CB 1.048 41.645 40.800 -0.337 0.000 1.152 58 D HN 0.570 nan 8.370 nan 0.000 0.552 59 K N 2.191 121.610 120.400 -1.634 0.000 2.442 59 K HA -0.173 4.148 4.320 0.002 0.000 0.199 59 K C 0.546 176.694 176.600 -0.754 0.000 1.044 59 K CA 1.292 56.699 56.287 -1.467 0.000 0.941 59 K CB -0.120 31.817 32.500 -0.938 0.000 0.759 59 K HN 0.396 nan 8.250 nan 0.000 0.472 60 H N 1.057 119.856 119.070 -0.452 0.000 2.372 60 H HA -0.042 4.516 4.556 0.002 0.000 0.301 60 H C 0.963 176.162 175.328 -0.216 0.000 1.065 60 H CA 1.565 57.456 56.048 -0.262 0.000 1.364 60 H CB 0.151 29.792 29.762 -0.202 0.000 1.406 60 H HN 0.630 nan 8.280 nan 0.000 0.521 61 D N -1.929 118.399 120.400 -0.120 0.000 2.469 61 D HA 0.029 4.670 4.640 0.002 0.000 0.213 61 D C 0.129 176.366 176.300 -0.105 0.000 1.135 61 D CA -0.178 53.768 54.000 -0.090 0.000 0.834 61 D CB -0.144 40.621 40.800 -0.058 0.000 1.009 61 D HN 0.081 nan 8.370 nan 0.000 0.507 62 N N 0.091 118.672 118.700 -0.200 0.000 2.782 62 N HA -0.160 4.581 4.740 0.002 0.000 0.251 62 N C -0.830 174.758 175.510 0.130 0.000 1.101 62 N CA 1.287 54.330 53.050 -0.011 0.000 0.764 62 N CB -1.754 36.775 38.487 0.071 0.000 1.122 62 N HN 0.587 nan 8.380 nan 0.000 0.561 63 T N -2.491 112.071 114.554 0.012 0.000 2.918 63 T HA 0.694 5.045 4.350 0.002 0.000 0.283 63 T C 1.129 175.939 174.700 0.184 0.000 1.001 63 T CA 0.167 62.341 62.100 0.123 0.000 1.041 63 T CB 1.758 70.654 68.868 0.046 0.000 1.028 63 T HN 1.004 nan 8.240 nan 0.000 0.511 64 G N 0.121 109.062 108.800 0.235 0.000 2.693 64 G HA2 0.375 4.336 3.960 0.002 0.000 0.226 64 G HA3 0.375 4.336 3.960 0.002 0.000 0.226 64 G C 0.253 175.375 174.900 0.370 0.000 1.354 64 G CA -0.061 45.189 45.100 0.250 0.000 0.873 64 G HN 2.713 nan 8.290 nan 0.000 0.562 65 G N -2.758 106.223 108.800 0.302 0.000 2.710 65 G HA2 0.338 4.299 3.960 0.002 0.000 0.668 65 G HA3 0.338 4.299 3.960 0.002 0.000 0.668 65 G C 1.189 176.155 174.900 0.110 0.000 1.320 65 G CA 1.110 46.319 45.100 0.181 0.000 0.860 65 G HN 2.477 nan 8.290 nan 0.000 0.538 66 S N -1.250 114.479 115.700 0.049 0.000 2.453 66 S HA -0.062 4.409 4.470 0.002 0.000 0.231 66 S C 1.893 176.555 174.600 0.103 0.000 1.005 66 S CA 1.711 59.967 58.200 0.092 0.000 0.949 66 S CB -0.348 62.895 63.200 0.071 0.000 0.774 66 S HN 1.390 nan 8.310 nan 0.000 0.510 67 Y N 3.044 123.281 120.300 -0.104 0.000 2.030 67 Y HA -0.216 4.335 4.550 0.002 0.000 0.272 67 Y C 2.409 178.254 175.900 -0.092 0.000 1.185 67 Y CA 1.864 59.865 58.100 -0.164 0.000 1.120 67 Y CB -1.046 37.186 38.460 -0.380 0.000 0.955 67 Y HN 0.353 nan 8.280 nan 0.000 0.495 68 G N -1.566 107.277 108.800 0.072 0.000 2.744 68 G HA2 0.151 4.112 3.960 0.002 0.000 0.211 68 G HA3 0.151 4.112 3.960 0.002 0.000 0.211 68 G C 1.334 176.288 174.900 0.091 0.000 1.143 68 G CA 0.441 45.580 45.100 0.066 0.000 0.788 68 G HN 1.050 nan 8.290 nan 0.000 0.534 69 G N 0.275 109.153 108.800 0.129 0.000 2.233 69 G HA2 -0.354 3.607 3.960 0.002 0.000 0.270 69 G HA3 -0.354 3.607 3.960 0.002 0.000 0.270 69 G C 1.345 176.387 174.900 0.237 0.000 1.011 69 G CA 1.588 46.817 45.100 0.214 0.000 0.762 69 G HN 1.141 nan 8.290 nan 0.000 0.511 70 T N -3.065 111.645 114.554 0.259 0.000 2.946 70 T HA -0.268 4.084 4.350 0.002 0.000 0.271 70 T C 1.842 176.694 174.700 0.253 0.000 1.104 70 T CA 1.699 63.985 62.100 0.310 0.000 1.114 70 T CB -0.282 68.826 68.868 0.400 0.000 0.867 70 T HN 0.833 nan 8.240 nan 0.000 0.513 71 Y N 3.537 123.936 120.300 0.165 0.000 2.298 71 Y HA -0.222 4.330 4.550 0.002 0.000 0.287 71 Y C 2.520 178.468 175.900 0.080 0.000 1.164 71 Y CA 1.602 59.757 58.100 0.091 0.000 1.229 71 Y CB -0.397 38.001 38.460 -0.103 0.000 0.977 71 Y HN 0.334 nan 8.280 nan 0.000 0.538 72 R N -0.792 119.686 120.500 -0.036 0.000 2.241 72 R HA -0.102 4.239 4.340 0.002 0.000 0.224 72 R C -0.407 175.626 176.300 -0.444 0.000 1.101 72 R CA 0.482 56.413 56.100 -0.283 0.000 0.995 72 R CB -0.874 29.325 30.300 -0.168 0.000 0.870 72 R HN 0.198 nan 8.270 nan 0.000 0.463 73 F N 1.185 121.098 119.950 -0.062 0.000 2.375 73 F HA 0.329 4.857 4.527 0.002 0.000 0.333 73 F C 1.898 177.652 175.800 -0.076 0.000 1.104 73 F CA -0.176 57.787 58.000 -0.062 0.000 1.149 73 F CB 1.133 40.138 39.000 0.008 0.000 1.190 73 F HN -0.014 nan 8.300 nan 0.000 0.533 74 K N 2.611 123.087 120.400 0.127 0.000 2.034 74 K HA -0.235 4.086 4.320 0.002 0.000 0.214 74 K C 1.973 178.643 176.600 0.116 0.000 1.051 74 K CA 2.312 58.652 56.287 0.088 0.000 0.931 74 K CB -1.052 31.482 32.500 0.057 0.000 0.715 74 K HN 0.707 nan 8.250 nan 0.000 0.446 75 K N -0.024 120.441 120.400 0.108 0.000 2.032 75 K HA -0.273 4.048 4.320 0.002 0.000 0.218 75 K C 2.386 179.044 176.600 0.097 0.000 1.054 75 K CA 2.409 58.749 56.287 0.088 0.000 0.941 75 K CB -0.216 32.329 32.500 0.075 0.000 0.720 75 K HN 0.667 nan 8.250 nan 0.000 0.449 76 E N -0.756 119.523 120.200 0.131 0.000 2.072 76 E HA -0.164 4.188 4.350 0.002 0.000 0.190 76 E C 1.978 178.622 176.600 0.073 0.000 0.982 76 E CA 0.782 57.261 56.400 0.132 0.000 0.803 76 E CB -0.180 29.637 29.700 0.195 0.000 0.755 76 E HN 0.311 nan 8.360 nan 0.000 0.453 77 F N 1.908 121.711 119.950 -0.245 0.000 2.161 77 F HA -0.171 4.358 4.527 0.002 0.000 0.300 77 F C 1.669 177.362 175.800 -0.178 0.000 1.089 77 F CA 1.383 59.089 58.000 -0.490 0.000 1.282 77 F CB 0.050 38.641 39.000 -0.681 0.000 1.010 77 F HN 0.042 nan 8.300 nan 0.000 0.485 78 N N 0.472 119.171 118.700 -0.003 0.000 2.398 78 N HA -0.066 4.675 4.740 0.002 0.000 0.188 78 N C -0.254 175.249 175.510 -0.011 0.000 1.122 78 N CA 0.284 53.324 53.050 -0.017 0.000 0.866 78 N CB -0.645 37.876 38.487 0.057 0.000 0.970 78 N HN 0.292 nan 8.380 nan 0.000 0.462 79 D N 1.649 122.053 120.400 0.007 0.000 2.458 79 D HA 0.016 4.657 4.640 0.002 0.000 0.243 79 D C -1.417 174.900 176.300 0.028 0.000 1.146 79 D CA -1.621 52.399 54.000 0.034 0.000 0.877 79 D CB 1.405 42.240 40.800 0.060 0.000 1.176 79 D HN 0.006 nan 8.370 nan 0.000 0.461 80 P HA -0.118 nan 4.420 nan 0.000 0.216 80 P C 1.044 178.387 177.300 0.072 0.000 1.150 80 P CA 1.102 64.228 63.100 0.043 0.000 0.837 80 P CB 0.117 31.843 31.700 0.043 0.000 0.786 81 S N -0.802 114.953 115.700 0.091 0.000 2.507 81 S HA -0.059 4.413 4.470 0.002 0.000 0.235 81 S C 1.370 176.114 174.600 0.241 0.000 0.988 81 S CA 0.802 59.094 58.200 0.153 0.000 0.944 81 S CB -0.801 62.456 63.200 0.096 0.000 0.762 81 S HN 0.217 nan 8.310 nan 0.000 0.526 82 N N 1.565 120.354 118.700 0.147 0.000 2.336 82 N HA 0.279 5.020 4.740 0.002 0.000 0.189 82 N C 0.291 175.789 175.510 -0.020 0.000 1.113 82 N CA 0.054 53.164 53.050 0.101 0.000 0.858 82 N CB -0.120 38.444 38.487 0.129 0.000 0.970 82 N HN 0.368 nan 8.380 nan 0.000 0.471 83 A N 0.129 122.950 122.820 0.002 0.000 2.584 83 A HA 0.358 4.679 4.320 0.002 0.000 0.239 83 A C 1.549 179.115 177.584 -0.031 0.000 1.043 83 A CA 1.028 53.053 52.037 -0.020 0.000 0.756 83 A CB -0.450 18.563 19.000 0.022 0.000 0.963 83 A HN 0.491 nan 8.150 nan 0.000 0.511 84 G N 1.134 109.906 108.800 -0.046 0.000 2.268 84 G HA2 -0.280 3.681 3.960 0.002 0.000 0.240 84 G HA3 -0.280 3.681 3.960 0.002 0.000 0.240 84 G C 0.916 175.800 174.900 -0.026 0.000 1.010 84 G CA 0.454 45.533 45.100 -0.035 0.000 0.618 84 G HN 0.834 nan 8.290 nan 0.000 0.516 85 L N 1.930 123.107 121.223 -0.077 0.000 2.275 85 L HA -0.102 4.239 4.340 0.002 0.000 0.215 85 L C 3.223 180.126 176.870 0.056 0.000 1.119 85 L CA 1.809 56.596 54.840 -0.088 0.000 0.790 85 L CB -0.473 41.443 42.059 -0.238 0.000 0.919 85 L HN 0.614 nan 8.230 nan 0.000 0.443 86 Q N -0.250 119.569 119.800 0.031 0.000 2.234 86 Q HA -0.214 4.127 4.340 0.002 0.000 0.206 86 Q C 1.313 177.505 176.000 0.320 0.000 0.980 86 Q CA 1.413 57.330 55.803 0.191 0.000 0.869 86 Q CB -0.725 28.064 28.738 0.085 0.000 0.912 86 Q HN 0.517 nan 8.270 nan 0.000 0.436 87 N N 1.215 120.045 118.700 0.217 0.000 2.244 87 N HA -0.059 4.682 4.740 0.002 0.000 0.183 87 N C 1.913 177.565 175.510 0.237 0.000 1.016 87 N CA 1.422 54.620 53.050 0.246 0.000 0.866 87 N CB -0.485 38.139 38.487 0.229 0.000 0.980 87 N HN 0.534 nan 8.380 nan 0.000 0.430 88 G N -0.280 108.633 108.800 0.187 0.000 2.421 88 G HA2 -0.184 3.777 3.960 0.002 0.000 0.217 88 G HA3 -0.184 3.777 3.960 0.002 0.000 0.217 88 G C 1.346 176.386 174.900 0.233 0.000 1.143 88 G CA -0.039 45.136 45.100 0.125 0.000 0.784 88 G HN 0.232 nan 8.290 nan 0.000 0.541 89 F N 2.103 122.158 119.950 0.176 0.000 2.084 89 F HA -0.036 4.492 4.527 0.002 0.000 0.296 89 F C 2.871 178.806 175.800 0.225 0.000 1.111 89 F CA 1.864 60.033 58.000 0.281 0.000 1.224 89 F CB -0.283 39.009 39.000 0.487 0.000 0.991 89 F HN 0.035 nan 8.300 nan 0.000 0.471 90 K N 0.004 120.605 120.400 0.335 0.000 2.103 90 K HA -0.239 4.082 4.320 0.002 0.000 0.207 90 K C 1.943 178.533 176.600 -0.016 0.000 1.048 90 K CA 1.542 57.911 56.287 0.137 0.000 0.930 90 K CB -1.577 31.047 32.500 0.207 0.000 0.716 90 K HN 0.554 nan 8.250 nan 0.000 0.444 91 F N 0.896 120.725 119.950 -0.202 0.000 2.134 91 F HA -0.032 4.497 4.527 0.002 0.000 0.299 91 F C 1.774 177.395 175.800 -0.299 0.000 1.097 91 F CA 1.454 59.211 58.000 -0.405 0.000 1.264 91 F CB -0.100 38.481 39.000 -0.699 0.000 1.001 91 F HN -0.029 nan 8.300 nan 0.000 0.479 92 L N -0.045 121.172 121.223 -0.009 0.000 2.395 92 L HA -0.086 4.255 4.340 0.002 0.000 0.218 92 L C 2.581 179.324 176.870 -0.212 0.000 1.130 92 L CA 1.031 55.815 54.840 -0.093 0.000 0.826 92 L CB -0.934 41.130 42.059 0.009 0.000 0.941 92 L HN 0.227 nan 8.230 nan 0.000 0.451 93 E N 1.562 121.590 120.200 -0.287 0.000 2.086 93 E HA -0.222 4.129 4.350 0.002 0.000 0.205 93 E C -0.522 175.977 176.600 -0.168 0.000 1.027 93 E CA 1.934 58.170 56.400 -0.273 0.000 0.830 93 E CB -1.803 27.672 29.700 -0.375 0.000 0.751 93 E HN 0.458 nan 8.360 nan 0.000 0.456 94 P HA 0.036 nan 4.420 nan 0.000 0.219 94 P C 1.734 178.954 177.300 -0.134 0.000 1.150 94 P CA 1.271 64.271 63.100 -0.167 0.000 0.814 94 P CB -0.293 31.282 31.700 -0.208 0.000 0.787 95 I N -0.949 119.537 120.570 -0.140 0.000 2.252 95 I HA -0.233 3.938 4.170 0.002 0.000 0.245 95 I C 2.748 178.912 176.117 0.078 0.000 1.102 95 I CA 1.386 62.665 61.300 -0.035 0.000 1.385 95 I CB -0.769 37.165 38.000 -0.110 0.000 1.064 95 I HN 0.035 nan 8.210 nan 0.000 0.414 96 H N 0.324 119.309 119.070 -0.140 0.000 2.353 96 H HA -0.184 4.373 4.556 0.002 0.000 0.300 96 H C 2.463 177.697 175.328 -0.156 0.000 1.090 96 H CA 1.185 57.133 56.048 -0.166 0.000 1.327 96 H CB 0.321 29.960 29.762 -0.205 0.000 1.383 96 H HN 0.019 nan 8.280 nan 0.000 0.508 97 K N 0.408 120.768 120.400 -0.067 0.000 2.063 97 K HA -0.164 4.158 4.320 0.002 0.000 0.208 97 K C 1.971 178.461 176.600 -0.184 0.000 1.048 97 K CA 1.561 57.759 56.287 -0.148 0.000 0.928 97 K CB -0.279 32.140 32.500 -0.134 0.000 0.713 97 K HN 0.536 nan 8.250 nan 0.000 0.442 98 E N -1.585 118.489 120.200 -0.210 0.000 2.152 98 E HA -0.055 4.297 4.350 0.002 0.000 0.192 98 E C -0.457 175.728 176.600 -0.691 0.000 0.983 98 E CA 0.810 56.928 56.400 -0.469 0.000 0.818 98 E CB 0.192 29.557 29.700 -0.560 0.000 0.758 98 E HN 0.459 nan 8.360 nan 0.000 0.467 99 F N -0.241 119.567 119.950 -0.236 0.000 2.622 99 F HA 0.291 4.819 4.527 0.002 0.000 0.338 99 F C -2.018 173.438 175.800 -0.574 0.000 1.334 99 F CA -2.209 55.506 58.000 -0.475 0.000 1.179 99 F CB 1.376 39.953 39.000 -0.705 0.000 1.471 99 F HN -0.067 nan 8.300 nan 0.000 0.576 100 P HA -0.152 nan 4.420 nan 0.000 0.225 100 P C 1.391 178.634 177.300 -0.095 0.000 1.148 100 P CA 1.258 64.224 63.100 -0.222 0.000 0.779 100 P CB -0.117 31.485 31.700 -0.164 0.000 0.780 101 W N -0.913 120.421 121.300 0.057 0.000 2.905 101 W HA 0.257 4.918 4.660 0.002 0.000 0.251 101 W C 0.551 177.136 176.519 0.110 0.000 1.305 101 W CA -0.630 56.750 57.345 0.058 0.000 1.465 101 W CB -1.174 28.309 29.460 0.037 0.000 1.122 101 W HN -0.125 nan 8.180 nan 0.000 0.659 102 I N 3.911 124.326 120.570 -0.259 0.000 2.529 102 I HA 0.018 4.189 4.170 0.002 0.000 0.284 102 I C 1.125 177.299 176.117 0.095 0.000 1.082 102 I CA 0.043 61.259 61.300 -0.140 0.000 1.406 102 I CB 1.031 38.714 38.000 -0.528 0.000 1.405 102 I HN -0.095 nan 8.210 nan 0.000 0.548 103 S N 4.226 120.001 115.700 0.125 0.000 2.614 103 S HA 0.185 4.657 4.470 0.002 0.000 0.265 103 S C 1.015 175.522 174.600 -0.154 0.000 1.303 103 S CA -0.397 57.824 58.200 0.036 0.000 1.000 103 S CB 1.592 64.795 63.200 0.005 0.000 0.935 103 S HN 0.726 nan 8.310 nan 0.000 0.551 104 S N 1.715 117.283 115.700 -0.221 0.000 2.356 104 S HA -0.011 4.460 4.470 0.002 0.000 0.223 104 S C 2.135 176.309 174.600 -0.711 0.000 1.032 104 S CA 1.317 59.147 58.200 -0.616 0.000 1.005 104 S CB -1.194 61.744 63.200 -0.436 0.000 0.867 104 S HN 0.959 nan 8.310 nan 0.000 0.449 105 G N 1.503 110.146 108.800 -0.262 0.000 2.422 105 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 105 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 105 G C 1.021 175.930 174.900 0.015 0.000 1.146 105 G CA 1.005 46.077 45.100 -0.046 0.000 0.769 105 G HN 0.373 nan 8.290 nan 0.000 0.547 106 D N -0.130 120.278 120.400 0.013 0.000 2.117 106 D HA -0.060 4.582 4.640 0.002 0.000 0.198 106 D C 2.370 178.754 176.300 0.138 0.000 0.982 106 D CA 0.369 54.531 54.000 0.270 0.000 0.828 106 D CB -0.269 40.783 40.800 0.421 0.000 0.967 106 D HN 0.229 nan 8.370 nan 0.000 0.464 107 L N 0.066 121.171 121.223 -0.196 0.000 2.017 107 L HA -0.131 4.210 4.340 0.002 0.000 0.208 107 L C 1.936 178.728 176.870 -0.131 0.000 1.073 107 L CA 1.541 56.186 54.840 -0.325 0.000 0.745 107 L CB -0.704 40.947 42.059 -0.680 0.000 0.894 107 L HN -0.110 nan 8.230 nan 0.000 0.432 108 F N 0.076 120.002 119.950 -0.040 0.000 2.161 108 F HA -0.189 4.339 4.527 0.002 0.000 0.300 108 F C 2.886 178.703 175.800 0.029 0.000 1.089 108 F CA 1.199 59.200 58.000 0.002 0.000 1.282 108 F CB -1.778 37.246 39.000 0.040 0.000 1.010 108 F HN 0.362 nan 8.300 nan 0.000 0.485 109 S N -0.047 115.824 115.700 0.284 0.000 2.395 109 S HA -0.104 4.367 4.470 0.002 0.000 0.225 109 S C 1.945 176.645 174.600 0.167 0.000 1.027 109 S CA 0.751 59.113 58.200 0.269 0.000 0.965 109 S CB -0.952 62.479 63.200 0.384 0.000 0.812 109 S HN 0.288 nan 8.310 nan 0.000 0.482 110 L N 2.775 123.987 121.223 -0.019 0.000 2.201 110 L HA 0.269 4.610 4.340 0.002 0.000 0.212 110 L C 2.274 179.000 176.870 -0.241 0.000 1.105 110 L CA 1.642 56.230 54.840 -0.420 0.000 0.775 110 L CB -1.291 40.339 42.059 -0.714 0.000 0.913 110 L HN 0.364 nan 8.230 nan 0.000 0.440 111 G N -0.879 107.854 108.800 -0.112 0.000 2.422 111 G HA2 -0.188 3.774 3.960 0.002 0.000 0.218 111 G HA3 -0.188 3.774 3.960 0.002 0.000 0.218 111 G C 1.498 176.376 174.900 -0.036 0.000 1.146 111 G CA 0.535 45.581 45.100 -0.091 0.000 0.769 111 G HN 0.572 nan 8.290 nan 0.000 0.547 112 G N 0.532 109.384 108.800 0.087 0.000 2.421 112 G HA2 -0.164 3.797 3.960 0.002 0.000 0.216 112 G HA3 -0.164 3.797 3.960 0.002 0.000 0.216 112 G C 1.788 176.816 174.900 0.214 0.000 1.171 112 G CA 1.222 46.458 45.100 0.226 0.000 0.775 112 G HN 0.299 nan 8.290 nan 0.000 0.543 113 V N 1.091 121.135 119.914 0.217 0.000 2.287 113 V HA -0.207 3.915 4.120 0.002 0.000 0.248 113 V C 3.196 179.324 176.094 0.057 0.000 1.053 113 V CA 2.428 64.848 62.300 0.199 0.000 1.027 113 V CB -0.971 30.983 31.823 0.218 0.000 0.646 113 V HN 0.413 nan 8.190 nan 0.000 0.447 114 T N 0.334 114.814 114.554 -0.123 0.000 2.708 114 T HA -0.181 4.171 4.350 0.002 0.000 0.266 114 T C 2.073 176.628 174.700 -0.242 0.000 1.037 114 T CA 1.648 63.498 62.100 -0.417 0.000 1.146 114 T CB -0.494 67.928 68.868 -0.744 0.000 0.865 114 T HN 0.582 nan 8.240 nan 0.000 0.435 115 A N 1.191 123.913 122.820 -0.163 0.000 1.865 115 A HA -0.098 4.223 4.320 0.002 0.000 0.217 115 A C 2.622 180.137 177.584 -0.116 0.000 1.191 115 A CA 1.767 53.733 52.037 -0.118 0.000 0.623 115 A CB -1.223 17.727 19.000 -0.084 0.000 0.826 115 A HN 0.337 nan 8.150 nan 0.000 0.444 116 V N 0.239 120.059 119.914 -0.157 0.000 2.287 116 V HA -0.351 3.770 4.120 0.002 0.000 0.248 116 V C 2.680 178.596 176.094 -0.297 0.000 1.053 116 V CA 2.388 64.485 62.300 -0.337 0.000 1.027 116 V CB -1.018 30.502 31.823 -0.505 0.000 0.646 116 V HN 0.664 nan 8.190 nan 0.000 0.447 117 Q N -0.743 118.971 119.800 -0.143 0.000 2.119 117 Q HA -0.162 4.179 4.340 0.002 0.000 0.201 117 Q C 2.173 178.176 176.000 0.004 0.000 0.972 117 Q CA 1.055 56.830 55.803 -0.047 0.000 0.847 117 Q CB -0.173 28.645 28.738 0.133 0.000 0.903 117 Q HN 0.587 nan 8.270 nan 0.000 0.433 118 E N 0.257 120.455 120.200 -0.003 0.000 2.418 118 E HA -0.021 4.331 4.350 0.002 0.000 0.197 118 E C 1.176 177.785 176.600 0.014 0.000 1.026 118 E CA 0.652 57.062 56.400 0.017 0.000 0.862 118 E CB 0.122 29.810 29.700 -0.021 0.000 0.799 118 E HN 0.421 nan 8.360 nan 0.000 0.518 119 M N -0.086 119.507 119.600 -0.010 0.000 2.551 119 M HA 0.056 4.537 4.480 0.002 0.000 0.252 119 M C -0.211 176.123 176.300 0.058 0.000 1.219 119 M CA 0.222 55.539 55.300 0.029 0.000 0.978 119 M CB 0.210 32.836 32.600 0.043 0.000 1.533 119 M HN -0.068 nan 8.290 nan 0.000 0.474 120 Q N -1.441 118.378 119.800 0.032 0.000 2.424 120 Q HA -0.145 4.196 4.340 0.002 0.000 0.234 120 Q C 0.572 176.576 176.000 0.007 0.000 0.748 120 Q CA 0.402 56.243 55.803 0.064 0.000 1.286 120 Q CB -2.031 26.783 28.738 0.126 0.000 1.494 120 Q HN 0.759 nan 8.270 nan 0.000 0.683 121 G N 0.949 109.607 108.800 -0.236 0.000 2.516 121 G HA2 0.455 4.416 3.960 0.002 0.000 0.276 121 G HA3 0.455 4.416 3.960 0.002 0.000 0.276 121 G C -2.159 172.315 174.900 -0.709 0.000 1.390 121 G CA -0.498 44.142 45.100 -0.766 0.000 1.050 121 G HN 0.068 nan 8.290 nan 0.000 0.519 122 P HA 0.295 nan 4.420 nan 0.000 0.279 122 P C -0.723 176.431 177.300 -0.245 0.000 1.276 122 P CA -0.721 62.109 63.100 -0.449 0.000 0.801 122 P CB 0.775 32.237 31.700 -0.397 0.000 1.127 123 K N 0.829 121.175 120.400 -0.090 0.000 2.298 123 K HA 0.353 4.674 4.320 0.002 0.000 0.280 123 K C -0.025 176.569 176.600 -0.010 0.000 1.032 123 K CA -0.252 56.021 56.287 -0.023 0.000 0.958 123 K CB 0.107 32.609 32.500 0.004 0.000 0.978 123 K HN 0.405 nan 8.250 nan 0.000 0.472 124 I N 5.381 125.983 120.570 0.054 0.000 2.382 124 I HA 0.234 4.405 4.170 0.002 0.000 0.285 124 I C -2.285 173.915 176.117 0.139 0.000 1.007 124 I CA -2.749 58.612 61.300 0.101 0.000 1.142 124 I CB 1.172 39.289 38.000 0.194 0.000 1.289 124 I HN 0.139 nan 8.210 nan 0.000 0.453 125 P HA 0.038 nan 4.420 nan 0.000 0.268 125 P C -0.993 176.376 177.300 0.114 0.000 1.204 125 P CA 0.210 63.328 63.100 0.031 0.000 0.768 125 P CB 0.568 32.230 31.700 -0.062 0.000 0.842 126 W N 4.143 125.385 121.300 -0.096 0.000 2.936 126 W HA 0.515 5.177 4.660 0.003 0.000 0.338 126 W C -1.020 175.370 176.519 -0.215 0.000 1.121 126 W CA -0.734 56.577 57.345 -0.057 0.000 1.209 126 W CB 1.803 31.381 29.460 0.196 0.000 1.420 126 W HN 0.205 nan 8.180 nan 0.000 0.516 127 R N 3.900 123.701 120.500 -1.165 0.000 2.562 127 R HA 0.594 4.935 4.340 0.002 0.000 0.298 127 R C -0.319 174.921 176.300 -1.767 0.000 0.961 127 R CA -0.738 54.591 56.100 -1.285 0.000 0.881 127 R CB 1.201 30.872 30.300 -1.047 0.000 1.159 127 R HN 0.647 nan 8.270 nan 0.000 0.450 128 C N -0.603 117.907 119.300 -1.317 0.000 2.347 128 C HA 0.937 5.398 4.460 0.002 0.000 0.366 128 C C 1.335 176.173 174.990 -0.253 0.000 1.241 128 C CA 0.412 58.924 59.018 -0.844 0.000 2.360 128 C CB 0.645 28.028 27.740 -0.595 0.000 2.290 128 C HN 1.039 nan 8.230 nan 0.000 0.587 129 G N 0.449 109.227 108.800 -0.038 0.000 2.273 129 G HA2 -0.081 3.881 3.960 0.002 0.000 0.162 129 G HA3 -0.081 3.881 3.960 0.002 0.000 0.162 129 G C -0.018 174.850 174.900 -0.052 0.000 1.006 129 G CA -0.478 44.636 45.100 0.024 0.000 0.704 129 G HN 0.911 nan 8.290 nan 0.000 0.487 130 R N 0.240 120.668 120.500 -0.120 0.000 2.543 130 R HA 0.510 4.851 4.340 0.002 0.000 0.277 130 R C -0.232 175.777 176.300 -0.486 0.000 1.074 130 R CA -0.019 55.859 56.100 -0.370 0.000 1.076 130 R CB 1.444 31.610 30.300 -0.223 0.000 0.993 130 R HN 0.072 nan 8.270 nan 0.000 0.459 131 V N 2.734 122.034 119.914 -1.023 0.000 2.495 131 V HA 0.100 4.221 4.120 0.002 0.000 0.298 131 V C -0.442 175.436 176.094 -0.361 0.000 1.031 131 V CA -0.987 60.994 62.300 -0.531 0.000 0.871 131 V CB 1.881 33.503 31.823 -0.336 0.000 0.988 131 V HN 0.666 nan 8.190 nan 0.000 0.432 132 D N 3.112 123.434 120.400 -0.130 0.000 2.458 132 D HA 0.351 4.993 4.640 0.002 0.000 0.243 132 D C 0.532 176.869 176.300 0.062 0.000 1.146 132 D CA 0.546 54.529 54.000 -0.027 0.000 0.877 132 D CB 0.943 41.749 40.800 0.011 0.000 1.176 132 D HN 0.811 nan 8.370 nan 0.000 0.461 133 T N -0.709 113.939 114.554 0.156 0.000 2.942 133 T HA 0.702 5.053 4.350 0.002 0.000 0.289 133 T C -2.708 172.191 174.700 0.331 0.000 1.044 133 T CA -2.252 59.982 62.100 0.223 0.000 1.023 133 T CB 1.723 70.736 68.868 0.241 0.000 1.123 133 T HN -0.053 nan 8.240 nan 0.000 0.512 134 P HA 0.200 nan 4.420 nan 0.000 0.270 134 P C 0.778 177.979 177.300 -0.165 0.000 1.223 134 P CA -0.294 62.870 63.100 0.108 0.000 0.785 134 P CB 0.466 32.186 31.700 0.033 0.000 0.923 135 E N 1.401 121.146 120.200 -0.759 0.000 2.171 135 E HA -0.300 4.051 4.350 0.002 0.000 0.197 135 E C 1.748 177.992 176.600 -0.593 0.000 0.997 135 E CA 2.021 57.510 56.400 -1.518 0.000 0.810 135 E CB -0.516 28.435 29.700 -1.249 0.000 0.738 135 E HN 0.590 nan 8.360 nan 0.000 0.467 136 D N -0.477 119.744 120.400 -0.297 0.000 2.218 136 D HA -0.153 4.489 4.640 0.002 0.000 0.204 136 D C 1.909 178.178 176.300 -0.052 0.000 0.976 136 D CA 1.650 55.570 54.000 -0.132 0.000 0.853 136 D CB -1.104 39.651 40.800 -0.075 0.000 0.939 136 D HN 0.436 nan 8.370 nan 0.000 0.481 137 T N -2.883 111.668 114.554 -0.006 0.000 3.148 137 T HA 0.158 4.509 4.350 0.002 0.000 0.253 137 T C 0.947 175.719 174.700 0.119 0.000 1.134 137 T CA 0.606 62.758 62.100 0.085 0.000 1.051 137 T CB -0.436 68.524 68.868 0.153 0.000 0.959 137 T HN 0.209 nan 8.240 nan 0.000 0.525 138 T N 5.439 120.048 114.554 0.092 0.000 2.817 138 T HA 0.274 4.625 4.350 0.002 0.000 0.295 138 T C -2.349 172.415 174.700 0.106 0.000 0.958 138 T CA -0.911 61.280 62.100 0.152 0.000 1.157 138 T CB 0.652 69.606 68.868 0.143 0.000 0.898 138 T HN 0.304 nan 8.240 nan 0.000 0.536 139 P HA 0.243 nan 4.420 nan 0.000 0.272 139 P C -0.312 177.031 177.300 0.072 0.000 1.230 139 P CA -0.464 62.688 63.100 0.087 0.000 0.788 139 P CB 0.541 32.296 31.700 0.093 0.000 0.949 140 D N -0.141 120.290 120.400 0.051 0.000 2.344 140 D HA 0.155 4.797 4.640 0.002 0.000 0.244 140 D C 0.338 176.667 176.300 0.049 0.000 1.134 140 D CA -0.036 53.991 54.000 0.045 0.000 0.930 140 D CB 0.033 40.853 40.800 0.032 0.000 1.175 140 D HN 0.317 nan 8.370 nan 0.000 0.437 141 N N -0.279 118.450 118.700 0.048 0.000 2.415 141 N HA 0.338 5.080 4.740 0.002 0.000 0.248 141 N C 0.922 176.460 175.510 0.046 0.000 1.271 141 N CA 0.183 53.261 53.050 0.047 0.000 0.913 141 N CB 0.617 39.132 38.487 0.046 0.000 1.129 141 N HN 0.593 nan 8.380 nan 0.000 0.444 142 G N -0.139 108.690 108.800 0.049 0.000 2.184 142 G HA2 -0.243 3.718 3.960 0.002 0.000 0.206 142 G HA3 -0.243 3.718 3.960 0.002 0.000 0.206 142 G C 0.808 175.758 174.900 0.082 0.000 0.995 142 G CA -0.318 44.820 45.100 0.063 0.000 0.651 142 G HN 0.559 nan 8.290 nan 0.000 0.511 143 R N -0.432 120.108 120.500 0.068 0.000 2.276 143 R HA 0.326 4.667 4.340 0.002 0.000 0.196 143 R C 0.951 177.355 176.300 0.174 0.000 0.961 143 R CA 0.118 56.275 56.100 0.096 0.000 1.024 143 R CB 0.129 30.456 30.300 0.046 0.000 0.940 143 R HN 0.390 nan 8.270 nan 0.000 0.480 144 L N 2.570 123.829 121.223 0.061 0.000 2.399 144 L HA 0.284 4.625 4.340 0.002 0.000 0.266 144 L C -1.930 174.918 176.870 -0.037 0.000 1.114 144 L CA -2.198 52.620 54.840 -0.036 0.000 0.804 144 L CB 0.441 42.311 42.059 -0.316 0.000 1.146 144 L HN -0.126 nan 8.230 nan 0.000 0.451 145 P HA 0.133 nan 4.420 nan 0.000 0.274 145 P C -1.280 176.009 177.300 -0.019 0.000 1.231 145 P CA -0.478 62.411 63.100 -0.351 0.000 0.790 145 P CB 0.712 31.939 31.700 -0.788 0.000 0.951 146 D N 0.478 120.907 120.400 0.048 0.000 2.313 146 D HA 0.295 4.936 4.640 0.002 0.000 0.247 146 D C 0.887 177.157 176.300 -0.050 0.000 1.094 146 D CA -0.315 53.665 54.000 -0.033 0.000 0.925 146 D CB 1.205 41.908 40.800 -0.163 0.000 1.188 146 D HN 0.352 nan 8.370 nan 0.000 0.430 147 A N 0.968 123.794 122.820 0.010 0.000 2.252 147 A HA -0.018 4.303 4.320 0.002 0.000 0.213 147 A C 0.665 178.252 177.584 0.004 0.000 1.188 147 A CA -0.017 52.021 52.037 0.002 0.000 0.863 147 A CB 0.110 19.054 19.000 -0.094 0.000 0.893 147 A HN 0.470 nan 8.150 nan 0.000 0.495 148 D N -0.295 120.115 120.400 0.016 0.000 2.690 148 D HA 0.307 4.948 4.640 0.002 0.000 0.236 148 D C 0.217 176.504 176.300 -0.022 0.000 1.218 148 D CA 0.126 54.153 54.000 0.045 0.000 0.829 148 D CB 0.127 40.967 40.800 0.065 0.000 1.009 148 D HN 0.066 nan 8.370 nan 0.000 0.482 149 K N 0.194 120.548 120.400 -0.075 0.000 2.296 149 K HA 0.469 4.791 4.320 0.002 0.000 0.243 149 K C -0.428 176.230 176.600 0.098 0.000 1.082 149 K CA -0.761 55.477 56.287 -0.082 0.000 0.929 149 K CB 0.907 33.154 32.500 -0.421 0.000 1.353 149 K HN 0.070 nan 8.250 nan 0.000 0.536 150 D N -1.288 119.213 120.400 0.169 0.000 2.525 150 D HA 0.391 5.032 4.640 0.002 0.000 0.249 150 D C 0.476 176.964 176.300 0.313 0.000 1.072 150 D CA -0.536 53.604 54.000 0.232 0.000 1.067 150 D CB 0.482 41.400 40.800 0.196 0.000 1.282 150 D HN 0.352 nan 8.370 nan 0.000 0.587 151 A N -0.114 122.879 122.820 0.289 0.000 1.948 151 A HA -0.034 4.287 4.320 0.002 0.000 0.220 151 A C 2.055 179.839 177.584 0.332 0.000 1.177 151 A CA 2.478 54.738 52.037 0.372 0.000 0.636 151 A CB -1.680 17.510 19.000 0.318 0.000 0.815 151 A HN 0.688 nan 8.150 nan 0.000 0.449 152 G N -1.898 107.048 108.800 0.243 0.000 2.422 152 G HA2 -0.256 3.705 3.960 0.002 0.000 0.218 152 G HA3 -0.256 3.705 3.960 0.002 0.000 0.218 152 G C 1.530 176.584 174.900 0.256 0.000 1.146 152 G CA 1.247 46.468 45.100 0.202 0.000 0.769 152 G HN 0.645 nan 8.290 nan 0.000 0.547 153 Y N 1.286 121.699 120.300 0.188 0.000 2.145 153 Y HA -0.150 4.401 4.550 0.002 0.000 0.286 153 Y C 2.798 178.867 175.900 0.283 0.000 1.145 153 Y CA 1.816 60.037 58.100 0.202 0.000 1.148 153 Y CB -0.386 38.174 38.460 0.167 0.000 0.981 153 Y HN 0.029 nan 8.280 nan 0.000 0.507 154 V N 1.272 121.443 119.914 0.430 0.000 2.332 154 V HA -0.350 3.772 4.120 0.002 0.000 0.248 154 V C 2.565 178.960 176.094 0.502 0.000 1.055 154 V CA 2.395 64.971 62.300 0.461 0.000 1.038 154 V CB -0.835 31.281 31.823 0.490 0.000 0.651 154 V HN 0.412 nan 8.190 nan 0.000 0.450 155 R N -0.304 120.453 120.500 0.427 0.000 2.073 155 R HA -0.177 4.164 4.340 0.002 0.000 0.234 155 R C 2.412 178.862 176.300 0.249 0.000 1.134 155 R CA 2.229 58.547 56.100 0.363 0.000 0.952 155 R CB -0.578 29.848 30.300 0.210 0.000 0.850 155 R HN 0.504 nan 8.270 nan 0.000 0.433 156 T N 0.636 115.281 114.554 0.152 0.000 2.708 156 T HA -0.168 4.183 4.350 0.002 0.000 0.266 156 T C 1.310 176.012 174.700 0.003 0.000 1.037 156 T CA 1.565 63.701 62.100 0.061 0.000 1.146 156 T CB -0.381 68.503 68.868 0.028 0.000 0.865 156 T HN 0.299 nan 8.240 nan 0.000 0.435 157 F N 1.144 120.973 119.950 -0.202 0.000 2.046 157 F HA -0.119 4.409 4.527 0.002 0.000 0.297 157 F C 1.740 177.428 175.800 -0.186 0.000 1.123 157 F CA 1.381 59.198 58.000 -0.306 0.000 1.199 157 F CB -0.551 38.117 39.000 -0.553 0.000 0.972 157 F HN 0.100 nan 8.300 nan 0.000 0.474 158 F N 0.516 120.550 119.950 0.140 0.000 2.307 158 F HA -0.199 4.329 4.527 0.002 0.000 0.301 158 F C 2.447 178.240 175.800 -0.012 0.000 1.076 158 F CA 1.177 59.239 58.000 0.103 0.000 1.383 158 F CB -0.717 38.423 39.000 0.233 0.000 1.055 158 F HN 0.089 nan 8.300 nan 0.000 0.526 159 Q N 0.002 119.864 119.800 0.103 0.000 2.224 159 Q HA -0.133 4.208 4.340 0.002 0.000 0.203 159 Q C 2.314 178.268 176.000 -0.078 0.000 0.970 159 Q CA 0.888 56.716 55.803 0.042 0.000 0.865 159 Q CB -0.415 28.341 28.738 0.030 0.000 0.922 159 Q HN 0.365 nan 8.270 nan 0.000 0.445 160 R N -0.023 120.349 120.500 -0.214 0.000 2.193 160 R HA -0.023 4.319 4.340 0.002 0.000 0.229 160 R C 1.232 177.370 176.300 -0.271 0.000 1.110 160 R CA 0.618 56.528 56.100 -0.318 0.000 0.988 160 R CB 0.114 30.156 30.300 -0.430 0.000 0.871 160 R HN 0.212 nan 8.270 nan 0.000 0.458 161 L N -0.439 120.740 121.223 -0.072 0.000 2.769 161 L HA 0.194 4.535 4.340 0.002 0.000 0.240 161 L C -0.060 177.001 176.870 0.320 0.000 1.163 161 L CA -0.131 54.863 54.840 0.255 0.000 0.962 161 L CB 0.002 42.232 42.059 0.284 0.000 1.258 161 L HN 0.195 nan 8.230 nan 0.000 0.513 162 N N 0.011 118.815 118.700 0.172 0.000 2.741 162 N HA -0.152 4.589 4.740 0.002 0.000 0.250 162 N C -0.257 175.348 175.510 0.159 0.000 1.115 162 N CA 0.634 53.782 53.050 0.163 0.000 0.724 162 N CB -0.267 38.353 38.487 0.222 0.000 1.090 162 N HN 0.151 nan 8.380 nan 0.000 0.558 163 M N 0.531 120.251 119.600 0.200 0.000 2.404 163 M HA 0.333 4.814 4.480 0.002 0.000 0.338 163 M C 0.616 177.006 176.300 0.150 0.000 1.150 163 M CA -0.639 54.764 55.300 0.173 0.000 1.016 163 M CB 1.336 34.077 32.600 0.235 0.000 1.672 163 M HN 0.195 nan 8.290 nan 0.000 0.448 164 N N 1.037 119.799 118.700 0.103 0.000 2.476 164 N HA 0.227 4.969 4.740 0.002 0.000 0.287 164 N C 0.123 175.703 175.510 0.118 0.000 1.262 164 N CA -0.336 52.775 53.050 0.101 0.000 0.980 164 N CB 0.324 38.855 38.487 0.073 0.000 1.163 164 N HN 0.365 nan 8.380 nan 0.000 0.592 165 D N -0.461 120.023 120.400 0.140 0.000 2.116 165 D HA -0.207 4.435 4.640 0.002 0.000 0.193 165 D C 1.766 178.176 176.300 0.183 0.000 0.998 165 D CA 1.592 55.734 54.000 0.237 0.000 0.836 165 D CB -0.238 40.661 40.800 0.165 0.000 0.951 165 D HN 0.698 nan 8.370 nan 0.000 0.449 166 R N 1.007 121.578 120.500 0.117 0.000 2.081 166 R HA -0.135 4.207 4.340 0.002 0.000 0.235 166 R C 1.953 178.329 176.300 0.127 0.000 1.131 166 R CA 1.456 57.627 56.100 0.118 0.000 0.960 166 R CB -0.040 30.321 30.300 0.101 0.000 0.856 166 R HN 0.187 nan 8.270 nan 0.000 0.436 167 E N -0.135 120.106 120.200 0.069 0.000 2.077 167 E HA -0.157 4.194 4.350 0.002 0.000 0.193 167 E C 2.038 178.580 176.600 -0.097 0.000 0.989 167 E CA 1.544 57.952 56.400 0.014 0.000 0.800 167 E CB 0.018 29.725 29.700 0.011 0.000 0.746 167 E HN 0.160 nan 8.360 nan 0.000 0.452 168 V N 0.939 120.740 119.914 -0.188 0.000 2.287 168 V HA -0.246 3.875 4.120 0.002 0.000 0.248 168 V C 2.325 178.215 176.094 -0.339 0.000 1.053 168 V CA 1.463 63.460 62.300 -0.505 0.000 1.027 168 V CB -0.365 31.185 31.823 -0.455 0.000 0.646 168 V HN 0.144 nan 8.190 nan 0.000 0.447 169 V N 0.190 120.033 119.914 -0.119 0.000 2.358 169 V HA -0.224 3.897 4.120 0.002 0.000 0.246 169 V C 2.667 178.939 176.094 0.297 0.000 1.047 169 V CA 1.849 64.179 62.300 0.049 0.000 1.035 169 V CB -1.183 30.703 31.823 0.105 0.000 0.658 169 V HN 0.551 nan 8.190 nan 0.000 0.452 170 A N 0.094 123.122 122.820 0.348 0.000 1.858 170 A HA -0.174 4.148 4.320 0.002 0.000 0.216 170 A C 2.233 180.071 177.584 0.424 0.000 1.190 170 A CA 1.904 54.196 52.037 0.426 0.000 0.617 170 A CB -0.655 18.506 19.000 0.268 0.000 0.827 170 A HN 0.473 nan 8.150 nan 0.000 0.443 171 L N -1.892 119.397 121.223 0.109 0.000 2.043 171 L HA -0.238 4.103 4.340 0.002 0.000 0.212 171 L C 2.755 179.533 176.870 -0.152 0.000 1.075 171 L CA 1.832 56.664 54.840 -0.013 0.000 0.752 171 L CB -0.427 41.497 42.059 -0.225 0.000 0.891 171 L HN 0.408 nan 8.230 nan 0.000 0.432 172 M N 0.062 119.470 119.600 -0.321 0.000 2.358 172 M HA -0.062 4.419 4.480 0.002 0.000 0.264 172 M C 1.890 177.545 176.300 -1.075 0.000 1.064 172 M CA 1.179 56.065 55.300 -0.689 0.000 1.093 172 M CB -0.629 31.657 32.600 -0.523 0.000 1.401 172 M HN 0.159 nan 8.290 nan 0.000 0.440 173 G N -0.988 107.463 108.800 -0.582 0.000 2.653 173 G HA2 -0.031 3.930 3.960 0.002 0.000 0.212 173 G HA3 -0.031 3.930 3.960 0.002 0.000 0.212 173 G C 1.424 175.868 174.900 -0.760 0.000 1.138 173 G CA 0.733 45.328 45.100 -0.841 0.000 0.782 173 G HN 0.598 nan 8.290 nan 0.000 0.535 174 A N -0.111 122.338 122.820 -0.619 0.000 2.119 174 A HA 0.039 4.360 4.320 0.002 0.000 0.217 174 A C 1.759 178.979 177.584 -0.607 0.000 1.153 174 A CA 0.865 52.610 52.037 -0.488 0.000 0.692 174 A CB -0.585 18.282 19.000 -0.222 0.000 0.799 174 A HN 0.601 nan 8.150 nan 0.000 0.458 175 H N -0.940 117.458 119.070 -1.119 0.000 2.561 175 H HA 0.064 4.622 4.556 0.002 0.000 0.278 175 H C 2.213 176.952 175.328 -0.981 0.000 1.014 175 H CA 0.174 55.290 56.048 -1.553 0.000 1.211 175 H CB 0.180 28.648 29.762 -2.157 0.000 1.365 175 H HN 0.599 nan 8.280 nan 0.000 0.594 176 A N 0.916 123.411 122.820 -0.541 0.000 2.015 176 A HA -0.022 4.300 4.320 0.002 0.000 0.219 176 A C 0.978 178.487 177.584 -0.125 0.000 1.163 176 A CA 0.456 52.342 52.037 -0.252 0.000 0.646 176 A CB -0.216 18.576 19.000 -0.348 0.000 0.806 176 A HN 0.193 nan 8.150 nan 0.000 0.448 177 L N -0.990 120.136 121.223 -0.162 0.000 2.350 177 L HA 0.564 4.905 4.340 0.002 0.000 0.275 177 L C 1.311 178.270 176.870 0.149 0.000 1.099 177 L CA 0.085 54.922 54.840 -0.005 0.000 0.808 177 L CB 0.463 42.517 42.059 -0.009 0.000 1.149 177 L HN 0.554 nan 8.230 nan 0.000 0.442 178 G N 2.384 111.285 108.800 0.168 0.000 2.552 178 G HA2 -0.242 3.719 3.960 0.002 0.000 0.265 178 G HA3 -0.242 3.719 3.960 0.002 0.000 0.265 178 G C -0.585 174.475 174.900 0.267 0.000 1.234 178 G CA 0.421 45.654 45.100 0.222 0.000 0.944 178 G HN 1.085 nan 8.290 nan 0.000 0.568 179 K N -2.288 118.236 120.400 0.206 0.000 2.672 179 K HA 0.647 4.968 4.320 0.002 0.000 0.295 179 K C -0.415 175.968 176.600 -0.361 0.000 1.042 179 K CA -0.162 56.026 56.287 -0.164 0.000 0.869 179 K CB 0.705 33.032 32.500 -0.288 0.000 1.541 179 K HN 1.439 nan 8.250 nan 0.000 0.396 180 T N -0.831 113.364 114.554 -0.598 0.000 2.928 180 T HA 0.510 4.861 4.350 0.002 0.000 0.284 180 T C -0.754 173.650 174.700 -0.494 0.000 1.008 180 T CA -0.517 61.366 62.100 -0.361 0.000 1.057 180 T CB 0.582 69.285 68.868 -0.275 0.000 1.018 180 T HN 0.603 nan 8.240 nan 0.000 0.493 181 H N 1.172 120.240 119.070 -0.002 0.000 2.744 181 H HA 0.426 4.983 4.556 0.002 0.000 0.339 181 H C 0.622 175.953 175.328 0.005 0.000 1.004 181 H CA -0.922 55.121 56.048 -0.009 0.000 1.257 181 H CB 1.486 31.246 29.762 -0.004 0.000 1.552 181 H HN 0.458 nan 8.280 nan 0.000 0.522 182 L N 2.888 124.156 121.223 0.075 0.000 2.010 182 L HA -0.298 4.043 4.340 0.002 0.000 0.219 182 L C 2.445 179.332 176.870 0.029 0.000 1.077 182 L CA 2.703 57.555 54.840 0.021 0.000 0.773 182 L CB -0.589 41.460 42.059 -0.017 0.000 0.892 182 L HN 0.823 nan 8.230 nan 0.000 0.436 183 K N -1.187 119.242 120.400 0.049 0.000 2.147 183 K HA -0.149 4.173 4.320 0.002 0.000 0.205 183 K C 1.815 178.440 176.600 0.041 0.000 1.049 183 K CA 1.802 58.108 56.287 0.032 0.000 0.936 183 K CB -1.002 31.512 32.500 0.023 0.000 0.722 183 K HN 0.578 nan 8.250 nan 0.000 0.446 184 N N 0.050 118.796 118.700 0.077 0.000 2.197 184 N HA -0.068 4.673 4.740 0.002 0.000 0.184 184 N C 1.872 177.443 175.510 0.102 0.000 1.030 184 N CA 2.123 55.221 53.050 0.079 0.000 0.851 184 N CB 0.210 38.754 38.487 0.096 0.000 1.003 184 N HN 0.573 nan 8.380 nan 0.000 0.430 185 S N -2.055 113.731 115.700 0.144 0.000 2.603 185 S HA 0.413 4.884 4.470 0.002 0.000 0.232 185 S C 1.199 175.861 174.600 0.104 0.000 1.016 185 S CA 0.282 58.593 58.200 0.185 0.000 0.976 185 S CB 1.015 64.407 63.200 0.321 0.000 0.921 185 S HN 0.412 nan 8.310 nan 0.000 0.516 186 G N 0.342 109.127 108.800 -0.025 0.000 2.141 186 G HA2 -0.224 3.737 3.960 0.002 0.000 0.242 186 G HA3 -0.224 3.737 3.960 0.002 0.000 0.242 186 G C -0.318 174.214 174.900 -0.613 0.000 0.982 186 G CA 0.148 45.093 45.100 -0.258 0.000 0.662 186 G HN 0.552 nan 8.290 nan 0.000 0.527 187 Y N -0.739 119.544 120.300 -0.028 0.000 2.524 187 Y HA 0.703 5.255 4.550 0.002 0.000 0.347 187 Y C -0.046 175.786 175.900 -0.113 0.000 1.005 187 Y CA -1.165 56.890 58.100 -0.074 0.000 1.025 187 Y CB 2.342 40.747 38.460 -0.091 0.000 1.275 187 Y HN 0.138 nan 8.280 nan 0.000 0.460 188 E N 1.058 121.265 120.200 0.011 0.000 2.290 188 E HA 0.710 5.061 4.350 0.002 0.000 0.274 188 E C -0.609 175.908 176.600 -0.139 0.000 0.889 188 E CA -0.270 56.079 56.400 -0.085 0.000 0.760 188 E CB 1.874 31.533 29.700 -0.068 0.000 1.206 188 E HN 0.941 nan 8.360 nan 0.000 0.419 189 G N 3.664 112.327 108.800 -0.228 0.000 2.428 189 G HA2 0.104 4.065 3.960 0.002 0.000 0.681 189 G HA3 0.104 4.065 3.960 0.002 0.000 0.681 189 G C -3.074 171.606 174.900 -0.368 0.000 1.340 189 G CA -0.486 44.480 45.100 -0.224 0.000 0.915 189 G HN 0.498 nan 8.290 nan 0.000 0.645 190 P HA 0.376 nan 4.420 nan 0.000 0.280 190 P C 0.381 177.587 177.300 -0.157 0.000 1.272 190 P CA -0.652 62.330 63.100 -0.197 0.000 0.819 190 P CB 1.038 32.740 31.700 0.004 0.000 1.122 191 W N -0.073 121.219 121.300 -0.013 0.000 3.077 191 W HA 0.258 4.919 4.660 0.002 0.000 0.266 191 W C 0.855 177.227 176.519 -0.245 0.000 1.300 191 W CA 0.603 57.947 57.345 -0.001 0.000 1.586 191 W CB 0.528 30.025 29.460 0.061 0.000 1.103 191 W HN 0.509 nan 8.180 nan 0.000 0.652 192 G N -1.494 107.167 108.800 -0.232 0.000 2.490 192 G HA2 0.389 4.350 3.960 0.002 0.000 0.308 192 G HA3 0.389 4.350 3.960 0.002 0.000 0.308 192 G C -0.006 174.640 174.900 -0.424 0.000 1.286 192 G CA 0.004 44.604 45.100 -0.833 0.000 0.825 192 G HN -0.134 nan 8.290 nan 0.000 0.479 193 A N -0.861 121.787 122.820 -0.288 0.000 1.911 193 A HA 0.626 4.947 4.320 0.002 0.000 0.212 193 A C 1.770 179.366 177.584 0.020 0.000 1.189 193 A CA 1.879 53.928 52.037 0.020 0.000 0.639 193 A CB -0.440 18.637 19.000 0.129 0.000 0.839 193 A HN 1.942 nan 8.150 nan 0.000 0.449 194 A N 1.704 124.522 122.820 -0.004 0.000 3.015 194 A HA 0.360 4.681 4.320 0.002 0.000 0.293 194 A C 0.524 178.116 177.584 0.012 0.000 1.572 194 A CA -0.165 51.882 52.037 0.016 0.000 1.274 194 A CB -0.792 18.218 19.000 0.015 0.000 1.156 194 A HN 0.546 nan 8.150 nan 0.000 0.562 195 N N 0.932 119.649 118.700 0.028 0.000 2.449 195 N HA -0.083 4.658 4.740 0.002 0.000 0.191 195 N C 0.024 175.564 175.510 0.048 0.000 1.161 195 N CA 0.586 53.660 53.050 0.041 0.000 0.863 195 N CB -0.105 38.423 38.487 0.068 0.000 0.980 195 N HN 0.572 nan 8.380 nan 0.000 0.458 196 N N -0.978 117.750 118.700 0.047 0.000 2.387 196 N HA 0.093 4.835 4.740 0.002 0.000 0.259 196 N C -1.041 174.507 175.510 0.064 0.000 1.369 196 N CA -0.705 52.379 53.050 0.057 0.000 0.867 196 N CB 0.187 38.710 38.487 0.060 0.000 1.341 196 N HN 0.024 nan 8.380 nan 0.000 0.495 197 V N -0.200 119.752 119.914 0.062 0.000 2.638 197 V HA 0.606 4.727 4.120 0.002 0.000 0.306 197 V C -1.377 174.779 176.094 0.103 0.000 1.052 197 V CA -1.095 61.259 62.300 0.089 0.000 0.885 197 V CB 1.516 33.390 31.823 0.085 0.000 0.999 197 V HN 0.104 nan 8.190 nan 0.000 0.424 198 F N 6.966 126.907 119.950 -0.015 0.000 2.466 198 F HA 0.648 5.176 4.527 0.002 0.000 0.363 198 F C 0.688 176.588 175.800 0.166 0.000 1.109 198 F CA 1.155 59.129 58.000 -0.044 0.000 1.161 198 F CB 0.680 39.529 39.000 -0.251 0.000 1.117 198 F HN 0.904 nan 8.300 nan 0.000 0.539 199 T N 1.197 115.732 114.554 -0.032 0.000 2.681 199 T HA 0.239 4.590 4.350 0.002 0.000 0.296 199 T C 0.133 174.903 174.700 0.116 0.000 1.157 199 T CA -0.825 61.387 62.100 0.187 0.000 1.025 199 T CB 1.229 70.148 68.868 0.086 0.000 1.441 199 T HN 0.419 nan 8.240 nan 0.000 0.504 200 N N -0.367 118.418 118.700 0.142 0.000 2.362 200 N HA 0.048 4.790 4.740 0.002 0.000 0.204 200 N C 0.953 176.451 175.510 -0.019 0.000 1.166 200 N CA 0.046 53.107 53.050 0.019 0.000 0.831 200 N CB -0.214 38.322 38.487 0.082 0.000 1.008 200 N HN 0.829 nan 8.380 nan 0.000 0.472 201 E N 0.240 120.407 120.200 -0.056 0.000 2.114 201 E HA -0.275 4.076 4.350 0.002 0.000 0.199 201 E C 1.085 177.632 176.600 -0.089 0.000 1.008 201 E CA 1.144 57.507 56.400 -0.062 0.000 0.810 201 E CB -0.231 29.423 29.700 -0.077 0.000 0.739 201 E HN 0.446 nan 8.360 nan 0.000 0.456 202 F N 0.260 119.977 119.950 -0.388 0.000 2.091 202 F HA -0.307 4.222 4.527 0.002 0.000 0.299 202 F C 1.721 177.257 175.800 -0.439 0.000 1.103 202 F CA 1.935 59.636 58.000 -0.499 0.000 1.228 202 F CB -0.454 38.056 39.000 -0.817 0.000 0.984 202 F HN 0.104 nan 8.300 nan 0.000 0.477 203 Y N 0.108 120.339 120.300 -0.115 0.000 2.200 203 Y HA -0.166 4.386 4.550 0.002 0.000 0.290 203 Y C 2.378 178.196 175.900 -0.136 0.000 1.137 203 Y CA 1.385 59.378 58.100 -0.177 0.000 1.163 203 Y CB -1.107 37.289 38.460 -0.105 0.000 0.988 203 Y HN 0.059 nan 8.280 nan 0.000 0.518 204 L N -0.089 121.162 121.223 0.047 0.000 2.012 204 L HA -0.290 4.052 4.340 0.002 0.000 0.210 204 L C 2.114 179.007 176.870 0.039 0.000 1.073 204 L CA 1.524 56.385 54.840 0.035 0.000 0.748 204 L CB -0.599 41.477 42.059 0.028 0.000 0.891 204 L HN 0.242 nan 8.230 nan 0.000 0.431 205 N N -0.218 118.497 118.700 0.025 0.000 2.084 205 N HA -0.185 4.556 4.740 0.002 0.000 0.190 205 N C 1.689 177.398 175.510 0.331 0.000 1.030 205 N CA 1.047 54.188 53.050 0.152 0.000 0.849 205 N CB -0.475 38.110 38.487 0.163 0.000 1.012 205 N HN 0.091 nan 8.380 nan 0.000 0.423 206 L N 0.777 122.052 121.223 0.087 0.000 2.083 206 L HA 0.005 4.346 4.340 0.002 0.000 0.209 206 L C 1.825 178.795 176.870 0.166 0.000 1.083 206 L CA 1.309 56.176 54.840 0.046 0.000 0.752 206 L CB -0.504 41.305 42.059 -0.416 0.000 0.899 206 L HN 0.174 nan 8.230 nan 0.000 0.433 207 L N -1.678 119.592 121.223 0.078 0.000 2.307 207 L HA -0.039 4.302 4.340 0.002 0.000 0.211 207 L C 1.686 178.607 176.870 0.084 0.000 1.099 207 L CA 0.805 55.682 54.840 0.062 0.000 0.816 207 L CB -0.283 41.788 42.059 0.021 0.000 0.952 207 L HN 0.337 nan 8.230 nan 0.000 0.455 208 N N -1.362 117.388 118.700 0.084 0.000 2.356 208 N HA 0.014 4.755 4.740 0.002 0.000 0.178 208 N C 0.236 175.721 175.510 -0.042 0.000 1.075 208 N CA -0.088 52.979 53.050 0.028 0.000 0.889 208 N CB 0.587 39.084 38.487 0.018 0.000 0.999 208 N HN 0.208 nan 8.380 nan 0.000 0.464 209 E N 1.074 121.200 120.200 -0.123 0.000 2.314 209 E HA 0.056 4.407 4.350 0.002 0.000 0.262 209 E C -0.882 175.426 176.600 -0.485 0.000 1.093 209 E CA -0.118 56.005 56.400 -0.461 0.000 0.908 209 E CB 0.991 30.095 29.700 -0.994 0.000 1.091 209 E HN 0.039 nan 8.360 nan 0.000 0.425 210 D N 1.092 121.224 120.400 -0.448 0.000 2.473 210 D HA 0.158 4.799 4.640 0.002 0.000 0.226 210 D C -1.263 174.904 176.300 -0.222 0.000 1.089 210 D CA -0.456 53.422 54.000 -0.203 0.000 0.883 210 D CB 0.004 40.739 40.800 -0.109 0.000 1.029 210 D HN 0.186 nan 8.370 nan 0.000 0.517 211 W N 3.566 124.945 121.300 0.133 0.000 2.315 211 W HA 0.432 5.094 4.660 0.002 0.000 0.316 211 W C 0.407 177.097 176.519 0.285 0.000 1.211 211 W CA -0.914 56.557 57.345 0.210 0.000 1.201 211 W CB 1.012 30.610 29.460 0.230 0.000 1.184 211 W HN 0.051 nan 8.180 nan 0.000 0.544 212 K N 2.688 123.380 120.400 0.486 0.000 2.376 212 K HA 0.417 4.738 4.320 0.002 0.000 0.257 212 K C -1.218 175.411 176.600 0.048 0.000 0.939 212 K CA -0.890 55.553 56.287 0.262 0.000 0.809 212 K CB 1.351 33.916 32.500 0.107 0.000 1.121 212 K HN 0.391 nan 8.250 nan 0.000 0.425 213 L N 3.615 124.649 121.223 -0.315 0.000 2.367 213 L HA 0.335 4.676 4.340 0.002 0.000 0.275 213 L C -0.807 175.820 176.870 -0.404 0.000 1.129 213 L CA 0.925 55.267 54.840 -0.831 0.000 0.839 213 L CB 0.164 41.397 42.059 -1.377 0.000 1.133 213 L HN 0.727 nan 8.230 nan 0.000 0.453 214 E N 3.891 123.881 120.200 -0.350 0.000 2.449 214 E HA 0.472 4.823 4.350 0.002 0.000 0.278 214 E C -1.455 175.031 176.600 -0.189 0.000 0.992 214 E CA -1.188 55.088 56.400 -0.206 0.000 0.807 214 E CB 1.431 31.058 29.700 -0.122 0.000 1.350 214 E HN 0.358 nan 8.360 nan 0.000 0.462 215 K N 1.301 121.618 120.400 -0.138 0.000 2.123 215 K HA 0.300 4.621 4.320 0.002 0.000 0.259 215 K C -0.434 176.103 176.600 -0.104 0.000 0.960 215 K CA -0.623 55.591 56.287 -0.121 0.000 0.872 215 K CB 1.066 33.504 32.500 -0.104 0.000 1.079 215 K HN 0.536 nan 8.250 nan 0.000 0.440 216 N N -0.012 118.619 118.700 -0.114 0.000 2.530 216 N HA 0.102 4.843 4.740 0.002 0.000 0.283 216 N C 0.190 175.635 175.510 -0.107 0.000 1.238 216 N CA -0.432 52.553 53.050 -0.108 0.000 0.971 216 N CB 0.374 38.790 38.487 -0.118 0.000 1.195 216 N HN 0.329 nan 8.380 nan 0.000 0.583 217 D N -0.851 119.492 120.400 -0.095 0.000 2.311 217 D HA -0.097 4.544 4.640 0.002 0.000 0.212 217 D C 0.842 177.087 176.300 -0.093 0.000 0.972 217 D CA 1.287 55.238 54.000 -0.082 0.000 0.887 217 D CB -0.222 40.540 40.800 -0.063 0.000 0.915 217 D HN 0.688 nan 8.370 nan 0.000 0.497 218 A N 0.265 123.007 122.820 -0.130 0.000 2.308 218 A HA 0.089 4.410 4.320 0.002 0.000 0.217 218 A C 0.796 178.294 177.584 -0.142 0.000 1.216 218 A CA 0.052 52.004 52.037 -0.141 0.000 0.864 218 A CB -0.199 18.688 19.000 -0.189 0.000 0.902 218 A HN 0.142 nan 8.150 nan 0.000 0.499 219 N N -0.519 118.102 118.700 -0.131 0.000 2.815 219 N HA -0.128 4.613 4.740 0.002 0.000 0.249 219 N C -1.167 174.265 175.510 -0.130 0.000 1.114 219 N CA 0.824 53.806 53.050 -0.113 0.000 0.717 219 N CB -1.464 36.973 38.487 -0.083 0.000 1.074 219 N HN 0.523 nan 8.380 nan 0.000 0.555 220 N N 0.666 119.256 118.700 -0.183 0.000 2.319 220 N HA 0.272 5.013 4.740 0.002 0.000 0.305 220 N C -0.708 174.726 175.510 -0.127 0.000 1.103 220 N CA -0.420 52.517 53.050 -0.188 0.000 0.815 220 N CB 1.049 39.267 38.487 -0.448 0.000 1.288 220 N HN 0.163 nan 8.380 nan 0.000 0.493 221 E N 1.004 121.170 120.200 -0.057 0.000 2.313 221 E HA 0.230 4.581 4.350 0.002 0.000 0.272 221 E C -0.207 176.388 176.600 -0.008 0.000 1.038 221 E CA -0.340 56.001 56.400 -0.098 0.000 0.863 221 E CB 1.324 30.917 29.700 -0.178 0.000 1.060 221 E HN 0.526 nan 8.360 nan 0.000 0.402 222 Q N 0.553 120.271 119.800 -0.138 0.000 2.435 222 Q HA 0.395 4.736 4.340 0.002 0.000 0.282 222 Q C -1.613 174.224 176.000 -0.272 0.000 1.020 222 Q CA -0.985 54.771 55.803 -0.078 0.000 0.820 222 Q CB 0.813 29.634 28.738 0.138 0.000 1.436 222 Q HN 0.426 nan 8.270 nan 0.000 0.395 223 W N 1.695 122.945 121.300 -0.084 0.000 2.331 223 W HA 0.425 5.086 4.660 0.002 0.000 0.306 223 W C -0.679 175.962 176.519 0.204 0.000 1.162 223 W CA 0.152 57.458 57.345 -0.065 0.000 1.232 223 W CB 1.222 30.457 29.460 -0.375 0.000 1.235 223 W HN 0.460 nan 8.180 nan 0.000 0.479 224 D N 1.590 122.260 120.400 0.450 0.000 2.350 224 D HA 0.330 4.971 4.640 0.002 0.000 0.245 224 D C -0.326 176.164 176.300 0.316 0.000 1.036 224 D CA -0.403 53.821 54.000 0.373 0.000 0.848 224 D CB 2.057 42.935 40.800 0.130 0.000 1.307 224 D HN 0.214 nan 8.370 nan 0.000 0.469 225 S N -0.236 115.513 115.700 0.082 0.000 2.621 225 S HA 0.561 5.032 4.470 0.002 0.000 0.302 225 S C 1.113 175.561 174.600 -0.253 0.000 1.093 225 S CA -0.314 57.701 58.200 -0.309 0.000 1.017 225 S CB 1.843 64.517 63.200 -0.876 0.000 1.077 225 S HN 0.424 nan 8.310 nan 0.000 0.517 226 K N 1.566 121.800 120.400 -0.276 0.000 2.097 226 K HA -0.010 4.312 4.320 0.002 0.000 0.206 226 K C 2.160 178.584 176.600 -0.293 0.000 1.049 226 K CA 2.278 58.431 56.287 -0.224 0.000 0.933 226 K CB -1.687 30.705 32.500 -0.180 0.000 0.717 226 K HN 0.719 nan 8.250 nan 0.000 0.442 227 S N -0.937 114.494 115.700 -0.448 0.000 2.493 227 S HA 0.200 4.671 4.470 0.002 0.000 0.243 227 S C 1.657 175.827 174.600 -0.717 0.000 0.991 227 S CA 0.936 58.744 58.200 -0.654 0.000 0.957 227 S CB -0.252 62.330 63.200 -1.029 0.000 0.756 227 S HN 1.413 nan 8.310 nan 0.000 0.521 228 G N -0.200 108.303 108.800 -0.495 0.000 2.134 228 G HA2 -0.210 3.751 3.960 0.002 0.000 0.209 228 G HA3 -0.210 3.751 3.960 0.002 0.000 0.209 228 G C -0.197 174.631 174.900 -0.120 0.000 0.993 228 G CA -0.213 44.723 45.100 -0.273 0.000 0.669 228 G HN 0.400 nan 8.290 nan 0.000 0.519 229 Y N -0.345 119.951 120.300 -0.007 0.000 2.458 229 Y HA 0.868 5.419 4.550 0.002 0.000 0.322 229 Y C 0.599 176.647 175.900 0.246 0.000 1.259 229 Y CA -1.214 56.941 58.100 0.093 0.000 1.302 229 Y CB 1.072 39.632 38.460 0.166 0.000 1.314 229 Y HN 0.428 nan 8.280 nan 0.000 0.509 230 M N 0.510 120.363 119.600 0.421 0.000 2.664 230 M HA 0.817 5.298 4.480 0.002 0.000 0.279 230 M C -1.640 174.693 176.300 0.055 0.000 1.275 230 M CA -0.860 54.609 55.300 0.281 0.000 0.829 230 M CB 2.457 35.056 32.600 -0.001 0.000 1.727 230 M HN 0.325 nan 8.290 nan 0.000 0.459 231 M N 2.112 121.681 119.600 -0.051 0.000 2.378 231 M HA 0.551 5.032 4.480 0.002 0.000 0.289 231 M C -1.505 174.841 176.300 0.077 0.000 1.136 231 M CA -0.341 54.917 55.300 -0.070 0.000 0.917 231 M CB 2.285 34.597 32.600 -0.481 0.000 1.669 231 M HN 0.906 nan 8.290 nan 0.000 0.461 232 L N 3.068 124.377 121.223 0.144 0.000 2.456 232 L HA 0.300 4.642 4.340 0.002 0.000 0.257 232 L C -1.312 175.686 176.870 0.214 0.000 1.162 232 L CA -1.518 53.346 54.840 0.040 0.000 0.808 232 L CB 0.164 42.199 42.059 -0.041 0.000 1.136 232 L HN 0.430 nan 8.230 nan 0.000 0.466 233 P HA -0.180 nan 4.420 nan 0.000 0.216 233 P C 1.497 178.956 177.300 0.264 0.000 1.153 233 P CA 1.717 65.016 63.100 0.331 0.000 0.858 233 P CB -0.114 31.720 31.700 0.223 0.000 0.789 234 T N -3.736 110.930 114.554 0.186 0.000 2.833 234 T HA -0.140 4.211 4.350 0.002 0.000 0.269 234 T C 1.465 176.276 174.700 0.184 0.000 1.054 234 T CA 1.334 63.549 62.100 0.192 0.000 1.135 234 T CB -0.967 68.016 68.868 0.191 0.000 0.869 234 T HN 0.048 nan 8.240 nan 0.000 0.466 235 D N 0.158 120.689 120.400 0.218 0.000 2.103 235 D HA -0.038 4.604 4.640 0.002 0.000 0.199 235 D C 1.749 178.069 176.300 0.033 0.000 0.978 235 D CA 0.973 55.112 54.000 0.231 0.000 0.829 235 D CB -0.487 40.525 40.800 0.353 0.000 0.981 235 D HN 0.409 nan 8.370 nan 0.000 0.464 236 Y N 2.171 122.370 120.300 -0.169 0.000 2.165 236 Y HA -0.271 4.280 4.550 0.002 0.000 0.286 236 Y C 2.548 178.310 175.900 -0.231 0.000 1.155 236 Y CA 1.772 59.628 58.100 -0.407 0.000 1.164 236 Y CB -0.440 37.620 38.460 -0.667 0.000 0.978 236 Y HN -0.036 nan 8.280 nan 0.000 0.513 237 S N -0.147 115.559 115.700 0.009 0.000 2.440 237 S HA -0.223 4.248 4.470 0.002 0.000 0.240 237 S C 1.853 176.459 174.600 0.011 0.000 1.014 237 S CA 1.546 59.771 58.200 0.042 0.000 0.980 237 S CB -1.074 62.234 63.200 0.179 0.000 0.775 237 S HN 0.556 nan 8.310 nan 0.000 0.499 238 L N 1.058 122.243 121.223 -0.064 0.000 2.353 238 L HA 0.073 4.414 4.340 0.002 0.000 0.220 238 L C 2.241 179.066 176.870 -0.075 0.000 1.133 238 L CA 1.178 55.992 54.840 -0.043 0.000 0.798 238 L CB -0.768 41.238 42.059 -0.089 0.000 0.922 238 L HN 0.575 nan 8.230 nan 0.000 0.445 239 I N -4.854 115.555 120.570 -0.269 0.000 4.057 239 I HA 0.027 4.198 4.170 0.002 0.000 0.334 239 I C 1.778 177.747 176.117 -0.248 0.000 1.308 239 I CA 0.153 61.280 61.300 -0.288 0.000 1.125 239 I CB -0.015 37.726 38.000 -0.431 0.000 1.034 239 I HN 0.177 nan 8.210 nan 0.000 0.401 240 Q N 1.300 120.972 119.800 -0.213 0.000 2.250 240 Q HA 0.076 4.417 4.340 0.002 0.000 0.200 240 Q C 0.532 176.516 176.000 -0.026 0.000 0.941 240 Q CA 0.607 56.342 55.803 -0.112 0.000 0.872 240 Q CB 0.290 28.992 28.738 -0.060 0.000 0.965 240 Q HN 0.487 nan 8.270 nan 0.000 0.480 241 D N 0.598 121.012 120.400 0.025 0.000 2.225 241 D HA 0.059 4.700 4.640 0.002 0.000 0.248 241 D C -1.886 174.405 176.300 -0.014 0.000 1.096 241 D CA -2.209 51.793 54.000 0.004 0.000 0.863 241 D CB 1.761 42.552 40.800 -0.015 0.000 1.156 241 D HN -0.148 nan 8.370 nan 0.000 0.450 242 P HA -0.160 nan 4.420 nan 0.000 0.215 242 P C 1.016 178.284 177.300 -0.053 0.000 1.157 242 P CA 1.440 64.511 63.100 -0.047 0.000 0.874 242 P CB 0.366 32.036 31.700 -0.050 0.000 0.790 243 K N -1.786 118.557 120.400 -0.096 0.000 2.062 243 K HA -0.114 4.207 4.320 0.002 0.000 0.205 243 K C 2.376 178.973 176.600 -0.005 0.000 1.051 243 K CA 1.219 57.449 56.287 -0.095 0.000 0.941 243 K CB -0.627 31.766 32.500 -0.179 0.000 0.719 243 K HN 0.111 nan 8.250 nan 0.000 0.440 244 Y N 1.406 121.683 120.300 -0.039 0.000 2.145 244 Y HA -0.190 4.362 4.550 0.002 0.000 0.286 244 Y C 2.295 178.152 175.900 -0.073 0.000 1.145 244 Y CA 0.427 58.501 58.100 -0.043 0.000 1.148 244 Y CB -0.931 37.519 38.460 -0.018 0.000 0.981 244 Y HN -0.009 nan 8.280 nan 0.000 0.507 245 L N 0.236 121.508 121.223 0.083 0.000 2.081 245 L HA -0.246 4.095 4.340 0.002 0.000 0.212 245 L C 2.411 179.251 176.870 -0.051 0.000 1.080 245 L CA 2.430 57.264 54.840 -0.010 0.000 0.754 245 L CB -0.899 41.137 42.059 -0.040 0.000 0.893 245 L HN 0.275 nan 8.230 nan 0.000 0.433 246 S N -1.371 114.297 115.700 -0.054 0.000 2.453 246 S HA -0.046 4.426 4.470 0.002 0.000 0.231 246 S C 1.942 176.447 174.600 -0.158 0.000 1.005 246 S CA 1.043 59.190 58.200 -0.090 0.000 0.949 246 S CB -0.804 62.350 63.200 -0.075 0.000 0.774 246 S HN 0.559 nan 8.310 nan 0.000 0.510 247 I N 1.074 121.539 120.570 -0.175 0.000 2.333 247 I HA -0.057 4.114 4.170 0.002 0.000 0.246 247 I C 2.406 178.206 176.117 -0.530 0.000 1.106 247 I CA 0.555 61.629 61.300 -0.376 0.000 1.411 247 I CB -0.455 37.374 38.000 -0.286 0.000 1.082 247 I HN 0.178 nan 8.210 nan 0.000 0.420 248 V N 1.532 121.291 119.914 -0.259 0.000 2.282 248 V HA -0.320 3.802 4.120 0.002 0.000 0.249 248 V C 2.496 178.465 176.094 -0.208 0.000 1.057 248 V CA 1.914 64.116 62.300 -0.163 0.000 1.032 248 V CB -0.677 31.150 31.823 0.007 0.000 0.645 248 V HN 0.404 nan 8.190 nan 0.000 0.447 249 K N -0.292 120.010 120.400 -0.163 0.000 2.147 249 K HA -0.243 4.079 4.320 0.002 0.000 0.205 249 K C 2.133 178.640 176.600 -0.155 0.000 1.049 249 K CA 1.668 57.882 56.287 -0.123 0.000 0.936 249 K CB -0.189 32.254 32.500 -0.097 0.000 0.722 249 K HN 0.656 nan 8.250 nan 0.000 0.446 250 E N 0.269 120.315 120.200 -0.256 0.000 2.106 250 E HA -0.181 4.170 4.350 0.002 0.000 0.192 250 E C 1.472 177.976 176.600 -0.159 0.000 0.984 250 E CA 0.981 57.241 56.400 -0.234 0.000 0.806 250 E CB 0.013 29.504 29.700 -0.347 0.000 0.750 250 E HN 0.260 nan 8.360 nan 0.000 0.458 251 Y N 0.112 120.228 120.300 -0.306 0.000 2.314 251 Y HA 0.126 4.677 4.550 0.002 0.000 0.293 251 Y C 2.326 178.043 175.900 -0.304 0.000 1.129 251 Y CA 0.602 58.429 58.100 -0.455 0.000 1.201 251 Y CB -0.907 36.834 38.460 -1.198 0.000 0.999 251 Y HN 0.169 nan 8.280 nan 0.000 0.541 252 A N -0.056 122.716 122.820 -0.080 0.000 2.019 252 A HA -0.202 4.119 4.320 0.002 0.000 0.219 252 A C 1.985 179.573 177.584 0.007 0.000 1.164 252 A CA 1.967 54.016 52.037 0.019 0.000 0.644 252 A CB -0.717 18.306 19.000 0.038 0.000 0.805 252 A HN 0.464 nan 8.150 nan 0.000 0.449 253 N N -1.001 117.692 118.700 -0.011 0.000 2.405 253 N HA 0.027 4.769 4.740 0.002 0.000 0.175 253 N C -0.544 174.973 175.510 0.011 0.000 1.051 253 N CA 0.763 53.811 53.050 -0.003 0.000 0.899 253 N CB 0.352 38.829 38.487 -0.018 0.000 1.000 253 N HN 0.346 nan 8.380 nan 0.000 0.451 254 D N -0.476 119.947 120.400 0.038 0.000 2.336 254 D HA 0.089 4.731 4.640 0.002 0.000 0.248 254 D C 0.222 176.566 176.300 0.073 0.000 1.326 254 D CA -0.273 53.754 54.000 0.045 0.000 0.973 254 D CB 0.678 41.511 40.800 0.054 0.000 1.255 254 D HN -0.031 nan 8.370 nan 0.000 0.558 255 Q N 2.409 122.208 119.800 -0.002 0.000 2.181 255 Q HA -0.224 4.117 4.340 0.002 0.000 0.205 255 Q C 1.402 177.286 176.000 -0.195 0.000 0.980 255 Q CA 2.458 58.217 55.803 -0.073 0.000 0.862 255 Q CB 0.173 28.770 28.738 -0.236 0.000 0.905 255 Q HN 0.684 nan 8.270 nan 0.000 0.429 256 D N 0.722 121.039 120.400 -0.138 0.000 2.097 256 D HA -0.201 4.441 4.640 0.002 0.000 0.195 256 D C 1.860 178.192 176.300 0.055 0.000 0.989 256 D CA 1.574 55.525 54.000 -0.082 0.000 0.827 256 D CB -0.455 40.317 40.800 -0.047 0.000 0.966 256 D HN 0.074 nan 8.370 nan 0.000 0.456 257 K N -0.114 120.351 120.400 0.107 0.000 2.032 257 K HA -0.082 4.239 4.320 0.002 0.000 0.209 257 K C 1.788 178.504 176.600 0.193 0.000 1.048 257 K CA 1.314 57.712 56.287 0.185 0.000 0.927 257 K CB -1.106 31.543 32.500 0.250 0.000 0.712 257 K HN 0.428 nan 8.250 nan 0.000 0.441 258 F N 0.414 120.333 119.950 -0.052 0.000 2.095 258 F HA -0.181 4.347 4.527 0.002 0.000 0.298 258 F C 1.790 177.619 175.800 0.049 0.000 1.104 258 F CA 1.414 59.173 58.000 -0.402 0.000 1.232 258 F CB -0.724 38.087 39.000 -0.314 0.000 0.987 258 F HN -0.002 nan 8.300 nan 0.000 0.475 259 F N 1.198 120.949 119.950 -0.332 0.000 2.095 259 F HA -0.155 4.373 4.527 0.002 0.000 0.298 259 F C 2.464 178.160 175.800 -0.173 0.000 1.104 259 F CA 1.549 59.340 58.000 -0.349 0.000 1.232 259 F CB -1.274 37.645 39.000 -0.135 0.000 0.987 259 F HN -0.010 nan 8.300 nan 0.000 0.475 260 K N -0.048 120.424 120.400 0.120 0.000 2.009 260 K HA -0.200 4.121 4.320 0.002 0.000 0.210 260 K C 1.729 178.353 176.600 0.040 0.000 1.049 260 K CA 1.849 58.178 56.287 0.071 0.000 0.929 260 K CB -0.386 32.162 32.500 0.081 0.000 0.714 260 K HN 0.136 nan 8.250 nan 0.000 0.440 261 D N 0.181 120.611 120.400 0.051 0.000 2.144 261 D HA -0.156 4.485 4.640 0.002 0.000 0.199 261 D C 1.612 177.920 176.300 0.013 0.000 0.984 261 D CA 0.814 54.850 54.000 0.061 0.000 0.834 261 D CB -0.274 40.624 40.800 0.164 0.000 0.955 261 D HN 0.086 nan 8.370 nan 0.000 0.465 262 F N 1.184 121.011 119.950 -0.204 0.000 2.102 262 F HA -0.224 4.304 4.527 0.002 0.000 0.298 262 F C 2.554 178.277 175.800 -0.127 0.000 1.105 262 F CA 1.528 59.394 58.000 -0.223 0.000 1.239 262 F CB -0.403 38.276 39.000 -0.535 0.000 0.991 262 F HN -0.138 nan 8.300 nan 0.000 0.474 263 S N 0.072 115.739 115.700 -0.056 0.000 2.359 263 S HA -0.279 4.192 4.470 0.002 0.000 0.222 263 S C 2.132 176.683 174.600 -0.081 0.000 1.038 263 S CA 2.026 60.189 58.200 -0.062 0.000 1.051 263 S CB -0.397 62.788 63.200 -0.026 0.000 0.944 263 S HN 0.465 nan 8.310 nan 0.000 0.433 264 K N 0.731 121.093 120.400 -0.062 0.000 2.063 264 K HA -0.045 4.276 4.320 0.002 0.000 0.208 264 K C 2.381 178.933 176.600 -0.081 0.000 1.048 264 K CA 1.342 57.595 56.287 -0.056 0.000 0.928 264 K CB -0.408 32.076 32.500 -0.028 0.000 0.713 264 K HN 0.446 nan 8.250 nan 0.000 0.442 265 A N 0.559 123.310 122.820 -0.115 0.000 1.930 265 A HA -0.140 4.181 4.320 0.002 0.000 0.217 265 A C 1.972 179.476 177.584 -0.133 0.000 1.175 265 A CA 0.995 52.961 52.037 -0.119 0.000 0.627 265 A CB -0.566 18.359 19.000 -0.125 0.000 0.815 265 A HN 0.304 nan 8.150 nan 0.000 0.443 266 F N 0.685 120.356 119.950 -0.464 0.000 2.146 266 F HA -0.091 4.438 4.527 0.002 0.000 0.298 266 F C 2.208 177.908 175.800 -0.166 0.000 1.096 266 F CA 1.855 59.611 58.000 -0.406 0.000 1.275 266 F CB -0.270 38.310 39.000 -0.699 0.000 1.008 266 F HN 0.445 nan 8.300 nan 0.000 0.480 267 E N 0.363 120.502 120.200 -0.102 0.000 2.051 267 E HA -0.303 4.048 4.350 0.002 0.000 0.192 267 E C 2.360 178.866 176.600 -0.157 0.000 0.991 267 E CA 1.549 57.874 56.400 -0.124 0.000 0.799 267 E CB -0.283 29.370 29.700 -0.079 0.000 0.748 267 E HN 0.419 nan 8.360 nan 0.000 0.449 268 K N 0.438 120.762 120.400 -0.126 0.000 2.063 268 K HA -0.214 4.107 4.320 0.002 0.000 0.208 268 K C 2.313 178.829 176.600 -0.139 0.000 1.048 268 K CA 1.466 57.683 56.287 -0.115 0.000 0.928 268 K CB -0.277 32.179 32.500 -0.074 0.000 0.713 268 K HN 0.198 nan 8.250 nan 0.000 0.442 269 L N 1.335 122.478 121.223 -0.132 0.000 2.046 269 L HA -0.112 4.230 4.340 0.002 0.000 0.208 269 L C 1.881 178.651 176.870 -0.168 0.000 1.077 269 L CA 1.576 56.355 54.840 -0.102 0.000 0.747 269 L CB -0.202 41.816 42.059 -0.069 0.000 0.896 269 L HN 0.251 nan 8.230 nan 0.000 0.432 270 L N -0.992 120.081 121.223 -0.250 0.000 2.478 270 L HA -0.038 4.303 4.340 0.002 0.000 0.223 270 L C 1.634 178.422 176.870 -0.138 0.000 1.140 270 L CA 0.649 55.370 54.840 -0.197 0.000 0.842 270 L CB -0.337 41.588 42.059 -0.223 0.000 0.953 270 L HN 0.396 nan 8.230 nan 0.000 0.452 271 E N -1.136 118.971 120.200 -0.155 0.000 2.498 271 E HA 0.039 4.391 4.350 0.002 0.000 0.203 271 E C -0.287 176.177 176.600 -0.226 0.000 1.013 271 E CA -0.353 55.996 56.400 -0.085 0.000 0.927 271 E CB 0.554 30.255 29.700 0.001 0.000 1.012 271 E HN 0.263 nan 8.360 nan 0.000 0.482 272 D N 0.563 120.710 120.400 -0.422 0.000 2.455 272 D HA 0.082 4.724 4.640 0.002 0.000 0.241 272 D C 1.242 176.861 176.300 -1.135 0.000 1.138 272 D CA 1.202 54.666 54.000 -0.893 0.000 0.877 272 D CB 1.220 41.230 40.800 -1.318 0.000 1.187 272 D HN 0.307 nan 8.370 nan 0.000 0.451 273 G N 1.766 109.953 108.800 -1.022 0.000 2.199 273 G HA2 -0.264 3.697 3.960 0.002 0.000 0.254 273 G HA3 -0.264 3.697 3.960 0.002 0.000 0.254 273 G C 0.382 175.193 174.900 -0.148 0.000 0.982 273 G CA -0.016 44.886 45.100 -0.330 0.000 0.632 273 G HN 0.504 nan 8.290 nan 0.000 0.529 274 I N 1.438 121.843 120.570 -0.275 0.000 2.412 274 I HA 0.465 4.636 4.170 0.002 0.000 0.296 274 I C 0.084 175.932 176.117 -0.448 0.000 0.987 274 I CA -0.718 60.361 61.300 -0.368 0.000 1.180 274 I CB 2.104 39.813 38.000 -0.485 0.000 1.340 274 I HN -0.032 nan 8.210 nan 0.000 0.455 275 T N 5.927 120.203 114.554 -0.462 0.000 2.749 275 T HA 0.471 4.823 4.350 0.002 0.000 0.287 275 T C -0.571 173.848 174.700 -0.467 0.000 0.970 275 T CA -0.198 61.698 62.100 -0.341 0.000 0.980 275 T CB 0.149 68.896 68.868 -0.202 0.000 0.924 275 T HN 0.113 nan 8.240 nan 0.000 0.456 276 F N 4.666 124.575 119.950 -0.069 0.000 2.361 276 F HA 0.385 4.913 4.527 0.002 0.000 0.364 276 F C -1.640 174.124 175.800 -0.060 0.000 1.120 276 F CA -2.502 55.453 58.000 -0.075 0.000 1.102 276 F CB 0.502 39.432 39.000 -0.117 0.000 1.183 276 F HN 0.353 nan 8.300 nan 0.000 0.476 277 P HA 0.016 nan 4.420 nan 0.000 0.269 277 P C 0.692 178.022 177.300 0.052 0.000 1.217 277 P CA -0.387 62.744 63.100 0.051 0.000 0.783 277 P CB 0.803 32.526 31.700 0.039 0.000 0.898 278 K N 1.761 122.176 120.400 0.025 0.000 2.074 278 K HA -0.215 4.106 4.320 0.002 0.000 0.209 278 K C 0.999 177.601 176.600 0.003 0.000 1.048 278 K CA 2.158 58.450 56.287 0.009 0.000 0.926 278 K CB -0.562 31.940 32.500 0.003 0.000 0.713 278 K HN 0.441 nan 8.250 nan 0.000 0.444 279 D N 0.552 120.959 120.400 0.012 0.000 2.349 279 D HA 0.043 4.684 4.640 0.002 0.000 0.224 279 D C 0.183 176.490 176.300 0.011 0.000 1.029 279 D CA 0.202 54.208 54.000 0.010 0.000 0.879 279 D CB -0.095 40.715 40.800 0.017 0.000 0.906 279 D HN 0.379 nan 8.370 nan 0.000 0.528 280 A N 1.794 124.622 122.820 0.014 0.000 2.483 280 A HA 0.394 4.715 4.320 0.002 0.000 0.238 280 A C -1.934 175.611 177.584 -0.065 0.000 1.070 280 A CA -0.870 51.168 52.037 0.002 0.000 0.770 280 A CB -0.221 18.816 19.000 0.061 0.000 1.008 280 A HN 0.102 nan 8.150 nan 0.000 0.497 281 P HA 0.228 nan 4.420 nan 0.000 0.272 281 P C -0.026 177.107 177.300 -0.278 0.000 1.230 281 P CA -0.294 62.730 63.100 -0.127 0.000 0.788 281 P CB 0.433 32.073 31.700 -0.100 0.000 0.949 282 S N 1.807 117.363 115.700 -0.239 0.000 2.606 282 S HA 0.244 4.716 4.470 0.002 0.000 0.257 282 S C -2.095 172.198 174.600 -0.510 0.000 1.327 282 S CA -0.692 57.325 58.200 -0.304 0.000 0.984 282 S CB -1.089 61.992 63.200 -0.199 0.000 0.941 282 S HN 0.429 nan 8.310 nan 0.000 0.576 283 P HA 0.298 nan 4.420 nan 0.000 0.271 283 P C -0.875 176.208 177.300 -0.362 0.000 1.218 283 P CA -0.147 62.626 63.100 -0.545 0.000 0.780 283 P CB 0.192 31.665 31.700 -0.379 0.000 0.901 284 F N 1.662 121.478 119.950 -0.223 0.000 2.397 284 F HA 0.401 4.929 4.527 0.002 0.000 0.331 284 F C 0.765 176.306 175.800 -0.431 0.000 1.090 284 F CA -0.775 57.023 58.000 -0.336 0.000 1.065 284 F CB 0.314 39.106 39.000 -0.347 0.000 1.184 284 F HN 0.081 nan 8.300 nan 0.000 0.499 285 I N 3.647 124.090 120.570 -0.211 0.000 2.359 285 I HA 0.261 4.432 4.170 0.002 0.000 0.284 285 I C -0.726 175.268 176.117 -0.205 0.000 1.018 285 I CA -0.171 61.020 61.300 -0.182 0.000 1.173 285 I CB 0.220 38.162 38.000 -0.097 0.000 1.326 285 I HN 0.222 nan 8.210 nan 0.000 0.462 286 F N 5.623 125.627 119.950 0.091 0.000 2.410 286 F HA 0.351 4.879 4.527 0.002 0.000 0.334 286 F C 0.995 176.625 175.800 -0.283 0.000 1.134 286 F CA -0.460 57.443 58.000 -0.162 0.000 1.227 286 F CB 0.451 39.068 39.000 -0.638 0.000 1.194 286 F HN 0.231 nan 8.300 nan 0.000 0.571 287 K N 1.133 121.486 120.400 -0.078 0.000 2.185 287 K HA 0.295 4.616 4.320 0.002 0.000 0.271 287 K C 0.225 176.707 176.600 -0.198 0.000 1.013 287 K CA -0.453 55.783 56.287 -0.086 0.000 0.943 287 K CB 0.989 33.480 32.500 -0.016 0.000 0.998 287 K HN 0.767 nan 8.250 nan 0.000 0.468 288 T N -1.265 113.276 114.554 -0.021 0.000 2.788 288 T HA 0.184 4.535 4.350 0.002 0.000 0.280 288 T C 1.774 176.544 174.700 0.117 0.000 0.984 288 T CA -0.717 61.456 62.100 0.120 0.000 0.972 288 T CB 0.457 69.404 68.868 0.131 0.000 1.039 288 T HN 0.447 nan 8.240 nan 0.000 0.530 289 L N -0.011 121.316 121.223 0.173 0.000 2.012 289 L HA -0.098 4.243 4.340 0.002 0.000 0.210 289 L C 3.091 180.005 176.870 0.073 0.000 1.073 289 L CA 2.032 56.940 54.840 0.113 0.000 0.748 289 L CB -0.673 41.446 42.059 0.100 0.000 0.891 289 L HN 0.906 nan 8.230 nan 0.000 0.431 290 E N 0.500 120.744 120.200 0.073 0.000 2.118 290 E HA -0.268 4.083 4.350 0.002 0.000 0.195 290 E C 1.889 178.518 176.600 0.047 0.000 0.992 290 E CA 1.463 57.897 56.400 0.056 0.000 0.804 290 E CB 0.077 29.811 29.700 0.058 0.000 0.741 290 E HN 0.510 nan 8.360 nan 0.000 0.458 291 E N -0.214 120.014 120.200 0.047 0.000 2.274 291 E HA -0.141 4.210 4.350 0.002 0.000 0.194 291 E C 1.706 178.324 176.600 0.031 0.000 0.996 291 E CA 0.688 57.110 56.400 0.036 0.000 0.840 291 E CB 0.145 29.864 29.700 0.030 0.000 0.772 291 E HN 0.354 nan 8.360 nan 0.000 0.491 292 Q N -0.780 119.039 119.800 0.032 0.000 2.360 292 Q HA 0.120 4.461 4.340 0.002 0.000 0.202 292 Q C 0.774 176.791 176.000 0.028 0.000 0.915 292 Q CA 0.336 56.155 55.803 0.027 0.000 0.943 292 Q CB 1.023 29.775 28.738 0.024 0.000 1.064 292 Q HN 0.324 nan 8.270 nan 0.000 0.511 293 G N 1.050 109.869 108.800 0.031 0.000 2.176 293 G HA2 -0.273 3.688 3.960 0.002 0.000 0.252 293 G HA3 -0.273 3.688 3.960 0.002 0.000 0.252 293 G C -0.052 174.866 174.900 0.029 0.000 1.024 293 G CA 0.198 45.316 45.100 0.029 0.000 0.755 293 G HN 0.234 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.244 121.223 0.035 0.000 2.949 294 L HA 0.000 4.341 4.340 0.002 0.000 0.249 294 L CA 0.000 54.861 54.840 0.035 0.000 0.813 294 L CB 0.000 42.082 42.059 0.039 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502