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 1jd2_1_W DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT IFSPEGRLYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD YGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE ALTYDRLEFA TIGAGVYQKI FKPQEIKDIL VKTGIT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.993 174.900 0.155 0.000 0.946 4 G CA 0.000 45.153 45.100 0.089 0.000 0.502 5 S N -0.959 114.825 115.700 0.140 0.000 2.619 5 S HA 0.134 4.604 4.470 -0.000 0.000 0.238 5 S C 2.008 176.744 174.600 0.227 0.000 1.068 5 S CA 0.012 58.335 58.200 0.204 0.000 0.926 5 S CB 0.348 63.600 63.200 0.088 0.000 0.864 5 S HN 0.508 nan 8.310 nan 0.000 0.493 6 R N 1.965 122.535 120.500 0.116 0.000 2.153 6 R HA -0.114 4.226 4.340 -0.000 0.000 0.252 6 R C 2.310 178.638 176.300 0.046 0.000 1.158 6 R CA 1.463 57.606 56.100 0.071 0.000 0.975 6 R CB -0.339 29.982 30.300 0.035 0.000 0.871 6 R HN 0.273 nan 8.270 nan 0.000 0.450 7 R N 0.180 120.678 120.500 -0.003 0.000 2.153 7 R HA -0.216 4.124 4.340 -0.000 0.000 0.252 7 R C 1.078 177.179 176.300 -0.331 0.000 1.158 7 R CA 1.896 57.855 56.100 -0.235 0.000 0.975 7 R CB -0.130 29.896 30.300 -0.456 0.000 0.871 7 R HN 0.339 nan 8.270 nan 0.000 0.450 8 Y N -0.883 119.419 120.300 0.004 0.000 2.457 8 Y HA 0.179 4.729 4.550 -0.000 0.000 0.263 8 Y C 0.015 175.918 175.900 0.005 0.000 1.164 8 Y CA -0.652 57.450 58.100 0.004 0.000 1.274 8 Y CB 0.084 38.546 38.460 0.002 0.000 1.097 8 Y HN -0.061 nan 8.280 nan 0.000 0.523 9 D N 0.056 120.529 120.400 0.123 0.000 2.336 9 D HA 0.079 4.719 4.640 -0.000 0.000 0.249 9 D C 0.579 176.910 176.300 0.051 0.000 1.213 9 D CA 0.191 54.238 54.000 0.078 0.000 0.870 9 D CB 1.021 41.856 40.800 0.058 0.000 1.076 9 D HN -0.001 nan 8.370 nan 0.000 0.483 10 S N 3.300 119.030 115.700 0.050 0.000 2.727 10 S HA -0.040 4.430 4.470 -0.000 0.000 0.226 10 S C 0.372 174.999 174.600 0.045 0.000 0.963 10 S CA -0.216 58.011 58.200 0.044 0.000 0.950 10 S CB -0.373 62.854 63.200 0.045 0.000 0.779 10 S HN 0.571 nan 8.310 nan 0.000 0.532 11 R N 1.386 121.907 120.500 0.035 0.000 2.800 11 R HA -0.161 4.179 4.340 -0.000 0.000 0.246 11 R C 1.193 177.506 176.300 0.021 0.000 0.855 11 R CA 0.784 56.899 56.100 0.025 0.000 0.631 11 R CB -2.253 28.071 30.300 0.040 0.000 1.386 11 R HN 0.625 nan 8.270 nan 0.000 0.519 12 T N -3.876 110.676 114.554 -0.003 0.000 3.035 12 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 12 T C 1.308 175.967 174.700 -0.068 0.000 1.109 12 T CA 1.221 63.310 62.100 -0.017 0.000 1.119 12 T CB 0.103 68.958 68.868 -0.022 0.000 0.900 12 T HN 0.532 nan 8.240 nan 0.000 0.503 13 T N 0.966 115.458 114.554 -0.103 0.000 3.268 13 T HA 0.570 4.920 4.350 -0.000 0.000 0.258 13 T C 0.402 174.935 174.700 -0.278 0.000 0.966 13 T CA -1.007 60.979 62.100 -0.190 0.000 0.952 13 T CB -1.071 67.689 68.868 -0.180 0.000 1.132 13 T HN 0.680 nan 8.240 nan 0.000 0.536 14 I N -2.529 117.897 120.570 -0.240 0.000 2.918 14 I HA 0.812 4.982 4.170 -0.000 0.000 0.316 14 I C -0.792 175.077 176.117 -0.413 0.000 1.001 14 I CA -1.513 59.624 61.300 -0.271 0.000 1.142 14 I CB 0.944 38.881 38.000 -0.104 0.000 1.356 14 I HN -0.129 nan 8.210 nan 0.000 0.524 15 F N 1.705 121.484 119.950 -0.286 0.000 2.421 15 F HA 0.415 4.942 4.527 -0.000 0.000 0.337 15 F C 0.819 176.325 175.800 -0.491 0.000 1.105 15 F CA -0.740 57.052 58.000 -0.345 0.000 1.049 15 F CB 1.865 40.755 39.000 -0.183 0.000 1.139 15 F HN 0.631 nan 8.300 nan 0.000 0.479 16 S N 3.025 118.516 115.700 -0.348 0.000 2.603 16 S HA 0.285 4.755 4.470 -0.000 0.000 0.268 16 S C -2.035 172.538 174.600 -0.044 0.000 1.317 16 S CA -1.011 57.018 58.200 -0.284 0.000 1.012 16 S CB 1.142 64.304 63.200 -0.064 0.000 0.926 16 S HN 0.405 nan 8.310 nan 0.000 0.539 17 P HA -0.025 nan 4.420 nan 0.000 0.223 17 P C 0.360 177.651 177.300 -0.015 0.000 1.144 17 P CA 0.972 64.084 63.100 0.019 0.000 0.783 17 P CB -0.016 31.716 31.700 0.054 0.000 0.771 18 E N -1.675 118.523 120.200 -0.003 0.000 2.465 18 E HA 0.267 4.617 4.350 -0.000 0.000 0.191 18 E C 1.325 177.883 176.600 -0.071 0.000 1.053 18 E CA 0.428 56.818 56.400 -0.018 0.000 0.869 18 E CB -0.624 29.092 29.700 0.027 0.000 0.977 18 E HN 0.087 nan 8.360 nan 0.000 0.483 19 G N 1.150 109.864 108.800 -0.144 0.000 2.136 19 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.242 19 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.242 19 G C 0.184 174.991 174.900 -0.155 0.000 0.989 19 G CA 0.131 45.063 45.100 -0.279 0.000 0.682 19 G HN 0.198 nan 8.290 nan 0.000 0.522 20 R N -1.142 119.346 120.500 -0.020 0.000 2.828 20 R HA 0.738 5.078 4.340 -0.000 0.000 0.264 20 R C 0.008 176.359 176.300 0.085 0.000 1.022 20 R CA -0.979 55.156 56.100 0.058 0.000 1.021 20 R CB 1.033 31.368 30.300 0.058 0.000 1.163 20 R HN 0.135 nan 8.270 nan 0.000 0.494 21 L N 3.139 124.400 121.223 0.063 0.000 2.272 21 L HA 0.223 4.563 4.340 -0.000 0.000 0.284 21 L C 0.510 177.315 176.870 -0.109 0.000 1.045 21 L CA -0.476 54.328 54.840 -0.060 0.000 0.842 21 L CB 0.257 42.288 42.059 -0.047 0.000 1.224 21 L HN 0.633 nan 8.230 nan 0.000 0.430 22 Y N 1.123 121.298 120.300 -0.209 0.000 1.929 22 Y HA -0.379 4.171 4.550 -0.000 0.000 0.247 22 Y C 2.439 177.898 175.900 -0.735 0.000 1.176 22 Y CA 1.597 59.354 58.100 -0.572 0.000 1.075 22 Y CB -0.547 37.579 38.460 -0.556 0.000 0.907 22 Y HN 0.584 nan 8.280 nan 0.000 0.499 23 Q N -0.243 119.394 119.800 -0.272 0.000 2.152 23 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 23 Q C 2.511 178.473 176.000 -0.063 0.000 0.985 23 Q CA 1.799 57.499 55.803 -0.170 0.000 0.863 23 Q CB -1.049 27.650 28.738 -0.066 0.000 0.904 23 Q HN 0.449 nan 8.270 nan 0.000 0.422 24 V N 1.550 121.436 119.914 -0.046 0.000 2.261 24 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 24 V C 2.360 178.483 176.094 0.047 0.000 1.047 24 V CA 1.802 64.109 62.300 0.012 0.000 1.015 24 V CB -0.515 31.320 31.823 0.021 0.000 0.642 24 V HN 0.295 nan 8.190 nan 0.000 0.446 25 E N -0.262 119.967 120.200 0.048 0.000 2.049 25 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 25 E C 2.225 178.974 176.600 0.248 0.000 1.007 25 E CA 1.638 58.119 56.400 0.135 0.000 0.809 25 E CB -0.466 29.335 29.700 0.169 0.000 0.749 25 E HN 0.675 nan 8.360 nan 0.000 0.450 26 Y N 0.376 120.713 120.300 0.061 0.000 2.333 26 Y HA -0.083 4.467 4.550 -0.000 0.000 0.290 26 Y C 2.333 178.245 175.900 0.019 0.000 1.144 26 Y CA 0.418 58.542 58.100 0.039 0.000 1.228 26 Y CB -1.247 37.238 38.460 0.042 0.000 0.985 26 Y HN 0.014 nan 8.280 nan 0.000 0.542 27 A N 0.044 122.963 122.820 0.164 0.000 1.872 27 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 27 A C 2.332 179.937 177.584 0.035 0.000 1.187 27 A CA 1.028 53.114 52.037 0.082 0.000 0.614 27 A CB -1.046 17.988 19.000 0.057 0.000 0.826 27 A HN 0.375 nan 8.150 nan 0.000 0.442 28 L N -0.418 120.827 121.223 0.036 0.000 2.043 28 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 28 L C 2.585 179.417 176.870 -0.064 0.000 1.075 28 L CA 1.941 56.777 54.840 -0.007 0.000 0.752 28 L CB -0.442 41.628 42.059 0.017 0.000 0.891 28 L HN 0.496 nan 8.230 nan 0.000 0.432 29 E N -0.465 119.711 120.200 -0.041 0.000 2.058 29 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 29 E C 2.380 178.802 176.600 -0.296 0.000 0.997 29 E CA 1.669 57.988 56.400 -0.136 0.000 0.801 29 E CB -0.280 29.405 29.700 -0.024 0.000 0.746 29 E HN 0.265 nan 8.360 nan 0.000 0.450 30 S N -0.794 114.847 115.700 -0.098 0.000 2.383 30 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 30 S C 1.929 176.457 174.600 -0.120 0.000 1.030 30 S CA 1.315 59.497 58.200 -0.030 0.000 1.002 30 S CB -0.375 62.849 63.200 0.040 0.000 0.829 30 S HN 0.374 nan 8.310 nan 0.000 0.467 31 I N 1.730 122.224 120.570 -0.127 0.000 2.315 31 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 31 I C 2.431 178.446 176.117 -0.170 0.000 1.117 31 I CA 1.342 62.571 61.300 -0.119 0.000 1.404 31 I CB -0.545 37.399 38.000 -0.092 0.000 1.071 31 I HN 0.399 nan 8.210 nan 0.000 0.419 32 S N -0.197 115.339 115.700 -0.274 0.000 2.493 32 S HA -0.180 4.290 4.470 -0.000 0.000 0.243 32 S C 1.525 175.984 174.600 -0.236 0.000 0.991 32 S CA 0.935 58.977 58.200 -0.263 0.000 0.957 32 S CB -0.623 62.417 63.200 -0.267 0.000 0.756 32 S HN 0.497 nan 8.310 nan 0.000 0.521 33 H N 1.190 120.247 119.070 -0.021 0.000 2.553 33 H HA 0.561 5.117 4.556 -0.000 0.000 0.265 33 H C 0.975 176.289 175.328 -0.025 0.000 0.964 33 H CA 0.107 56.142 56.048 -0.022 0.000 1.156 33 H CB -0.437 29.313 29.762 -0.019 0.000 1.411 33 H HN 0.543 nan 8.280 nan 0.000 0.558 34 A N 0.958 123.796 122.820 0.031 0.000 2.316 34 A HA 0.525 4.845 4.320 -0.000 0.000 0.284 34 A C 1.062 178.640 177.584 -0.010 0.000 1.115 34 A CA 0.019 52.061 52.037 0.008 0.000 0.812 34 A CB 0.168 19.155 19.000 -0.021 0.000 1.064 34 A HN 0.323 nan 8.150 nan 0.000 0.489 35 G N 1.024 109.818 108.800 -0.010 0.000 2.614 35 G HA2 0.308 4.268 3.960 -0.000 0.000 0.229 35 G HA3 0.308 4.268 3.960 -0.000 0.000 0.229 35 G C 0.258 175.139 174.900 -0.033 0.000 1.232 35 G CA 0.501 45.590 45.100 -0.018 0.000 0.857 35 G HN 0.855 nan 8.290 nan 0.000 0.560 36 T N 0.730 115.264 114.554 -0.033 0.000 2.869 36 T HA 0.569 4.919 4.350 -0.000 0.000 0.295 36 T C 0.440 175.108 174.700 -0.053 0.000 0.987 36 T CA 0.436 62.508 62.100 -0.047 0.000 1.109 36 T CB 1.571 70.414 68.868 -0.041 0.000 0.932 36 T HN 1.025 nan 8.240 nan 0.000 0.518 37 A N 3.323 126.100 122.820 -0.072 0.000 2.414 37 A HA 0.874 5.194 4.320 -0.000 0.000 0.306 37 A C -0.750 176.773 177.584 -0.102 0.000 1.054 37 A CA -0.907 51.080 52.037 -0.082 0.000 0.724 37 A CB 1.009 19.960 19.000 -0.081 0.000 1.267 37 A HN 0.843 nan 8.150 nan 0.000 0.418 38 I N 0.552 121.054 120.570 -0.113 0.000 2.865 38 I HA 0.741 4.911 4.170 -0.000 0.000 0.302 38 I C 0.223 176.256 176.117 -0.140 0.000 1.140 38 I CA -0.933 60.291 61.300 -0.127 0.000 1.021 38 I CB 2.697 40.631 38.000 -0.110 0.000 1.233 38 I HN 0.758 nan 8.210 nan 0.000 0.427 39 G N 4.557 113.278 108.800 -0.130 0.000 2.662 39 G HA2 0.813 4.773 3.960 -0.000 0.000 0.302 39 G HA3 0.813 4.773 3.960 -0.000 0.000 0.302 39 G C -1.316 173.522 174.900 -0.102 0.000 1.389 39 G CA -0.436 44.600 45.100 -0.107 0.000 0.998 39 G HN 0.480 nan 8.290 nan 0.000 0.502 40 I N 2.367 122.889 120.570 -0.079 0.000 2.499 40 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 40 I C -0.236 175.874 176.117 -0.011 0.000 1.048 40 I CA -0.674 60.591 61.300 -0.058 0.000 1.062 40 I CB 2.475 40.465 38.000 -0.016 0.000 1.238 40 I HN 0.273 nan 8.210 nan 0.000 0.426 41 M N 5.833 125.441 119.600 0.014 0.000 2.113 41 M HA 0.673 5.153 4.480 -0.000 0.000 0.352 41 M C -0.496 175.857 176.300 0.088 0.000 1.170 41 M CA -0.142 55.181 55.300 0.038 0.000 1.053 41 M CB 1.338 33.969 32.600 0.052 0.000 1.601 41 M HN 0.814 nan 8.290 nan 0.000 0.459 42 A N 2.905 125.703 122.820 -0.038 0.000 2.326 42 A HA 0.586 4.906 4.320 -0.000 0.000 0.303 42 A C 0.813 178.337 177.584 -0.101 0.000 1.164 42 A CA -0.007 52.002 52.037 -0.046 0.000 0.929 42 A CB 0.448 19.400 19.000 -0.081 0.000 1.363 42 A HN 0.901 nan 8.150 nan 0.000 0.498 43 S N -0.604 115.054 115.700 -0.071 0.000 2.527 43 S HA -0.003 4.467 4.470 -0.000 0.000 0.222 43 S C 0.216 174.778 174.600 -0.062 0.000 0.985 43 S CA 1.036 59.218 58.200 -0.030 0.000 0.921 43 S CB -0.158 63.040 63.200 -0.002 0.000 0.772 43 S HN 0.758 nan 8.310 nan 0.000 0.529 44 D N -0.886 119.402 120.400 -0.185 0.000 2.785 44 D HA 0.421 5.061 4.640 -0.000 0.000 0.324 44 D C 0.407 176.469 176.300 -0.397 0.000 1.523 44 D CA -0.041 53.853 54.000 -0.177 0.000 0.789 44 D CB 0.386 41.167 40.800 -0.030 0.000 1.171 44 D HN 0.476 nan 8.370 nan 0.000 0.447 45 G N -0.031 108.227 108.800 -0.903 0.000 2.313 45 G HA2 0.421 4.381 3.960 -0.000 0.000 0.296 45 G HA3 0.421 4.381 3.960 -0.000 0.000 0.296 45 G C -2.099 172.496 174.900 -0.509 0.000 1.356 45 G CA -0.907 43.775 45.100 -0.696 0.000 0.833 45 G HN 0.115 nan 8.290 nan 0.000 0.552 46 I N -0.198 120.273 120.570 -0.164 0.000 2.656 46 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 46 I C -0.497 175.607 176.117 -0.022 0.000 1.144 46 I CA -1.108 60.164 61.300 -0.046 0.000 1.038 46 I CB 2.535 40.578 38.000 0.071 0.000 1.244 46 I HN 0.375 nan 8.210 nan 0.000 0.420 47 V N 6.420 126.301 119.914 -0.056 0.000 2.581 47 V HA 0.583 4.703 4.120 -0.000 0.000 0.303 47 V C -0.374 175.597 176.094 -0.205 0.000 1.041 47 V CA -0.622 61.595 62.300 -0.138 0.000 0.907 47 V CB 1.988 33.724 31.823 -0.146 0.000 0.994 47 V HN 0.443 nan 8.190 nan 0.000 0.442 48 L N 3.504 124.529 121.223 -0.331 0.000 2.410 48 L HA 0.934 5.274 4.340 -0.000 0.000 0.270 48 L C -0.210 176.323 176.870 -0.561 0.000 0.983 48 L CA -0.484 54.171 54.840 -0.309 0.000 0.822 48 L CB 2.084 44.037 42.059 -0.176 0.000 1.285 48 L HN 0.823 nan 8.230 nan 0.000 0.409 49 A N 2.613 125.173 122.820 -0.432 0.000 2.515 49 A HA 1.001 5.321 4.320 -0.000 0.000 0.298 49 A C -1.367 176.131 177.584 -0.144 0.000 1.059 49 A CA -0.319 51.478 52.037 -0.399 0.000 0.698 49 A CB 2.101 20.882 19.000 -0.365 0.000 1.289 49 A HN 0.803 nan 8.150 nan 0.000 0.404 50 A N 0.676 123.467 122.820 -0.048 0.000 2.574 50 A HA 0.725 5.045 4.320 -0.000 0.000 0.297 50 A C -0.942 176.643 177.584 0.001 0.000 1.062 50 A CA -0.372 51.646 52.037 -0.031 0.000 0.686 50 A CB 1.236 20.203 19.000 -0.054 0.000 1.285 50 A HN 0.860 nan 8.150 nan 0.000 0.403 51 E N 1.348 121.541 120.200 -0.011 0.000 2.197 51 E HA 0.378 4.728 4.350 -0.000 0.000 0.281 51 E C -0.479 176.112 176.600 -0.016 0.000 0.995 51 E CA -0.612 55.782 56.400 -0.009 0.000 0.808 51 E CB 0.741 30.434 29.700 -0.012 0.000 1.093 51 E HN 0.574 nan 8.360 nan 0.000 0.394 52 R N 3.617 124.108 120.500 -0.016 0.000 2.298 52 R HA 0.160 4.500 4.340 -0.000 0.000 0.310 52 R C 0.229 176.519 176.300 -0.017 0.000 1.068 52 R CA -0.192 55.897 56.100 -0.018 0.000 0.957 52 R CB 1.053 31.340 30.300 -0.021 0.000 1.003 52 R HN 0.373 nan 8.270 nan 0.000 0.454 53 K N 1.962 122.355 120.400 -0.011 0.000 2.098 53 K HA 0.132 4.452 4.320 -0.000 0.000 0.257 53 K C -0.354 176.241 176.600 -0.008 0.000 0.999 53 K CA -0.506 55.777 56.287 -0.007 0.000 0.924 53 K CB 0.973 33.474 32.500 0.002 0.000 1.028 53 K HN 0.307 nan 8.250 nan 0.000 0.466 54 V N 2.086 121.995 119.914 -0.009 0.000 5.406 54 V HA -0.274 3.846 4.120 -0.000 0.000 0.332 54 V C 0.132 176.219 176.094 -0.013 0.000 0.696 54 V CA 1.282 63.576 62.300 -0.010 0.000 1.250 54 V CB -2.225 29.594 31.823 -0.005 0.000 1.476 54 V HN 1.046 nan 8.190 nan 0.000 0.451 55 T N 0.893 115.435 114.554 -0.020 0.000 2.807 55 T HA 0.931 5.281 4.350 -0.000 0.000 0.277 55 T C -0.203 174.481 174.700 -0.026 0.000 1.006 55 T CA -0.082 62.002 62.100 -0.025 0.000 1.006 55 T CB 2.522 71.368 68.868 -0.038 0.000 1.274 55 T HN 1.666 nan 8.240 nan 0.000 0.569 56 S N -1.793 113.888 115.700 -0.031 0.000 2.636 56 S HA 0.412 4.882 4.470 -0.000 0.000 0.266 56 S C 0.666 175.245 174.600 -0.035 0.000 1.147 56 S CA -0.020 58.163 58.200 -0.028 0.000 0.815 56 S CB 0.844 64.033 63.200 -0.018 0.000 1.119 56 S HN 0.815 nan 8.310 nan 0.000 0.470 57 T N 2.002 116.539 114.554 -0.029 0.000 2.995 57 T HA 0.071 4.421 4.350 -0.000 0.000 0.269 57 T C 1.254 175.943 174.700 -0.019 0.000 1.091 57 T CA 0.869 62.952 62.100 -0.029 0.000 1.128 57 T CB -0.221 68.635 68.868 -0.019 0.000 0.891 57 T HN 0.336 nan 8.240 nan 0.000 0.492 58 L N 0.078 121.294 121.223 -0.013 0.000 2.554 58 L HA 0.435 4.775 4.340 -0.000 0.000 0.225 58 L C 0.581 177.451 176.870 -0.001 0.000 1.104 58 L CA 0.040 54.877 54.840 -0.004 0.000 0.866 58 L CB -0.975 41.083 42.059 -0.001 0.000 1.047 58 L HN 0.226 nan 8.230 nan 0.000 0.468 59 L N 0.223 121.442 121.223 -0.007 0.000 2.492 59 L HA 0.007 4.347 4.340 -0.000 0.000 0.280 59 L C 0.496 177.369 176.870 0.006 0.000 1.240 59 L CA 0.465 55.304 54.840 -0.002 0.000 0.831 59 L CB 0.285 42.337 42.059 -0.010 0.000 1.100 59 L HN 0.146 nan 8.230 nan 0.000 0.505 60 E N 1.408 121.616 120.200 0.015 0.000 2.151 60 E HA 0.214 4.564 4.350 -0.000 0.000 0.275 60 E C -0.019 176.600 176.600 0.032 0.000 0.936 60 E CA -0.033 56.382 56.400 0.026 0.000 0.777 60 E CB 1.427 31.144 29.700 0.028 0.000 1.108 60 E HN 0.599 nan 8.360 nan 0.000 0.401 61 Q N 2.684 122.513 119.800 0.048 0.000 2.304 61 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 61 Q C 0.174 176.214 176.000 0.066 0.000 0.936 61 Q CA 0.682 56.522 55.803 0.061 0.000 0.878 61 Q CB 0.302 29.098 28.738 0.095 0.000 0.983 61 Q HN 0.688 nan 8.270 nan 0.000 0.516 62 D N 1.098 121.540 120.400 0.069 0.000 2.434 62 D HA -0.136 4.504 4.640 -0.000 0.000 0.215 62 D C 0.124 176.454 176.300 0.050 0.000 0.981 62 D CA 1.110 55.146 54.000 0.059 0.000 0.995 62 D CB -0.176 40.654 40.800 0.050 0.000 0.854 62 D HN 0.066 nan 8.370 nan 0.000 0.490 63 S N -2.411 113.313 115.700 0.039 0.000 3.656 63 S HA -0.139 4.331 4.470 -0.000 0.000 0.764 63 S C -0.623 173.983 174.600 0.010 0.000 1.134 63 S CA 0.301 58.520 58.200 0.031 0.000 1.138 63 S CB -0.601 62.614 63.200 0.025 0.000 0.596 63 S HN 0.184 nan 8.310 nan 0.000 0.459 64 T N 2.191 116.735 114.554 -0.017 0.000 3.888 64 T HA 0.319 4.669 4.350 -0.000 0.000 0.274 64 T C 0.142 174.730 174.700 -0.186 0.000 0.639 64 T CA 0.135 62.157 62.100 -0.131 0.000 1.047 64 T CB 0.503 69.309 68.868 -0.103 0.000 1.111 64 T HN 0.743 nan 8.240 nan 0.000 0.497 65 E N 1.217 121.321 120.200 -0.160 0.000 2.526 65 E HA 0.299 4.649 4.350 -0.000 0.000 0.208 65 E C 0.979 177.513 176.600 -0.109 0.000 0.997 65 E CA -0.273 56.087 56.400 -0.065 0.000 0.961 65 E CB 0.397 30.100 29.700 0.005 0.000 1.030 65 E HN 0.360 nan 8.360 nan 0.000 0.483 66 K N -0.163 120.079 120.400 -0.263 0.000 2.589 66 K HA 0.223 4.543 4.320 -0.000 0.000 0.218 66 K C -0.756 175.694 176.600 -0.250 0.000 1.468 66 K CA -0.285 55.897 56.287 -0.174 0.000 1.002 66 K CB 1.166 33.615 32.500 -0.086 0.000 1.200 66 K HN -0.026 nan 8.250 nan 0.000 0.614 67 L N 1.707 122.665 121.223 -0.442 0.000 2.343 67 L HA 0.430 4.770 4.340 -0.000 0.000 0.278 67 L C -1.340 175.267 176.870 -0.438 0.000 0.996 67 L CA -0.598 54.057 54.840 -0.308 0.000 0.831 67 L CB 0.675 42.637 42.059 -0.162 0.000 1.232 67 L HN -0.024 nan 8.230 nan 0.000 0.413 68 Y N 1.900 122.213 120.300 0.023 0.000 2.499 68 Y HA 0.499 5.049 4.550 -0.000 0.000 0.347 68 Y C 0.129 176.032 175.900 0.006 0.000 0.987 68 Y CA -0.944 57.168 58.100 0.019 0.000 1.044 68 Y CB 2.013 40.488 38.460 0.025 0.000 1.245 68 Y HN 0.347 nan 8.280 nan 0.000 0.461 69 K N 2.225 122.736 120.400 0.186 0.000 2.201 69 K HA 0.442 4.762 4.320 -0.000 0.000 0.278 69 K C -0.055 176.593 176.600 0.081 0.000 1.027 69 K CA -0.145 56.200 56.287 0.097 0.000 0.909 69 K CB 0.561 33.102 32.500 0.069 0.000 1.062 69 K HN 0.803 nan 8.250 nan 0.000 0.465 70 L N 2.311 123.563 121.223 0.049 0.000 2.575 70 L HA 0.241 4.581 4.340 -0.000 0.000 0.228 70 L C 0.684 177.560 176.870 0.010 0.000 1.075 70 L CA 0.064 54.915 54.840 0.018 0.000 0.867 70 L CB 0.220 42.284 42.059 0.007 0.000 1.097 70 L HN 0.735 nan 8.230 nan 0.000 0.485 71 N N -1.615 117.096 118.700 0.019 0.000 3.179 71 N HA 0.067 4.807 4.740 -0.000 0.000 0.250 71 N C -0.806 174.719 175.510 0.025 0.000 1.507 71 N CA -0.565 52.493 53.050 0.015 0.000 0.883 71 N CB 1.585 40.073 38.487 0.001 0.000 1.435 71 N HN -0.226 nan 8.380 nan 0.000 0.532 72 D N 0.350 120.768 120.400 0.030 0.000 2.349 72 D HA 0.079 4.719 4.640 -0.000 0.000 0.224 72 D C 0.226 176.552 176.300 0.042 0.000 1.029 72 D CA 1.024 55.046 54.000 0.036 0.000 0.879 72 D CB 0.341 41.170 40.800 0.048 0.000 0.906 72 D HN 0.336 nan 8.370 nan 0.000 0.528 73 K N -0.502 119.925 120.400 0.046 0.000 2.477 73 K HA 0.292 4.612 4.320 -0.000 0.000 0.208 73 K C 0.287 176.931 176.600 0.073 0.000 1.117 73 K CA 0.085 56.414 56.287 0.070 0.000 1.039 73 K CB 2.039 34.588 32.500 0.081 0.000 0.937 73 K HN -0.012 nan 8.250 nan 0.000 0.570 74 I N 0.767 121.369 120.570 0.053 0.000 2.686 74 I HA 0.469 4.639 4.170 -0.000 0.000 0.295 74 I C -1.251 174.905 176.117 0.066 0.000 1.114 74 I CA -1.023 60.318 61.300 0.068 0.000 1.038 74 I CB 2.279 40.306 38.000 0.044 0.000 1.238 74 I HN -0.118 nan 8.210 nan 0.000 0.420 75 A N 4.744 127.614 122.820 0.084 0.000 2.556 75 A HA 0.933 5.253 4.320 -0.000 0.000 0.294 75 A C -1.169 176.456 177.584 0.068 0.000 1.091 75 A CA -0.627 51.452 52.037 0.069 0.000 0.704 75 A CB 2.076 21.105 19.000 0.048 0.000 1.300 75 A HN 0.632 nan 8.150 nan 0.000 0.406 76 V N -2.484 117.457 119.914 0.045 0.000 3.102 76 V HA 0.998 5.118 4.120 -0.000 0.000 0.312 76 V C -0.055 176.066 176.094 0.045 0.000 1.135 76 V CA -0.490 61.804 62.300 -0.011 0.000 1.022 76 V CB 1.366 33.090 31.823 -0.165 0.000 1.056 76 V HN 2.125 nan 8.190 nan 0.000 0.436 77 A N 1.682 124.522 122.820 0.034 0.000 2.331 77 A HA 0.883 5.203 4.320 -0.000 0.000 0.320 77 A C -0.707 176.920 177.584 0.070 0.000 1.138 77 A CA -0.694 51.355 52.037 0.021 0.000 0.790 77 A CB 1.611 20.586 19.000 -0.040 0.000 1.206 77 A HN 1.317 nan 8.150 nan 0.000 0.470 78 V N 1.124 121.069 119.914 0.051 0.000 2.483 78 V HA 0.756 4.876 4.120 -0.000 0.000 0.295 78 V C 0.325 176.371 176.094 -0.080 0.000 1.035 78 V CA -0.145 62.145 62.300 -0.016 0.000 0.896 78 V CB 1.431 33.310 31.823 0.094 0.000 0.986 78 V HN 1.282 nan 8.190 nan 0.000 0.447 79 A N 3.316 126.043 122.820 -0.156 0.000 2.457 79 A HA 0.956 5.276 4.320 -0.000 0.000 0.283 79 A C 0.119 177.620 177.584 -0.137 0.000 1.166 79 A CA 0.253 52.220 52.037 -0.116 0.000 0.740 79 A CB 1.099 20.034 19.000 -0.108 0.000 1.181 79 A HN 1.684 nan 8.150 nan 0.000 0.446 80 G N 0.672 109.418 108.800 -0.091 0.000 2.356 80 G HA2 0.398 4.358 3.960 -0.000 0.000 0.266 80 G HA3 0.398 4.358 3.960 -0.000 0.000 0.266 80 G C -1.611 173.267 174.900 -0.035 0.000 1.312 80 G CA -0.967 44.088 45.100 -0.075 0.000 0.922 80 G HN 0.718 nan 8.290 nan 0.000 0.480 81 L N 2.225 123.437 121.223 -0.018 0.000 2.418 81 L HA 0.300 4.640 4.340 -0.000 0.000 0.274 81 L C 2.179 179.060 176.870 0.019 0.000 1.135 81 L CA 0.697 55.544 54.840 0.011 0.000 0.870 81 L CB -0.168 41.906 42.059 0.025 0.000 1.154 81 L HN 0.780 nan 8.230 nan 0.000 0.462 82 T N 2.209 116.786 114.554 0.039 0.000 2.684 82 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 82 T C 1.906 176.643 174.700 0.062 0.000 1.036 82 T CA 1.650 63.793 62.100 0.072 0.000 1.148 82 T CB 0.029 68.955 68.868 0.096 0.000 0.863 82 T HN 0.717 nan 8.240 nan 0.000 0.436 83 A N 2.079 124.932 122.820 0.054 0.000 1.892 83 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 83 A C 2.128 179.751 177.584 0.064 0.000 1.188 83 A CA 2.117 54.184 52.037 0.050 0.000 0.631 83 A CB -0.925 18.105 19.000 0.049 0.000 0.822 83 A HN 0.391 nan 8.150 nan 0.000 0.447 84 D N -0.203 120.251 120.400 0.090 0.000 2.104 84 D HA -0.056 4.584 4.640 -0.000 0.000 0.194 84 D C 2.281 178.637 176.300 0.094 0.000 0.994 84 D CA 1.627 55.733 54.000 0.177 0.000 0.830 84 D CB -0.429 40.501 40.800 0.217 0.000 0.959 84 D HN 0.425 nan 8.370 nan 0.000 0.452 85 A N 1.089 123.931 122.820 0.036 0.000 1.873 85 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 85 A C 2.039 179.633 177.584 0.016 0.000 1.193 85 A CA 1.958 54.022 52.037 0.045 0.000 0.629 85 A CB -0.718 18.314 19.000 0.053 0.000 0.826 85 A HN 0.265 nan 8.150 nan 0.000 0.447 86 E N -0.507 119.658 120.200 -0.058 0.000 2.070 86 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 86 E C 1.954 178.504 176.600 -0.084 0.000 1.004 86 E CA 1.312 57.628 56.400 -0.140 0.000 0.805 86 E CB -0.396 29.226 29.700 -0.131 0.000 0.744 86 E HN 0.548 nan 8.360 nan 0.000 0.451 87 I N 1.146 121.701 120.570 -0.026 0.000 2.194 87 I HA -0.265 3.905 4.170 -0.000 0.000 0.246 87 I C 2.451 178.516 176.117 -0.087 0.000 1.093 87 I CA 1.315 62.607 61.300 -0.014 0.000 1.355 87 I CB -1.050 36.998 38.000 0.081 0.000 1.046 87 I HN 0.158 nan 8.210 nan 0.000 0.413 88 L N -0.269 120.861 121.223 -0.154 0.000 2.109 88 L HA -0.150 4.189 4.340 -0.000 0.000 0.207 88 L C 2.555 179.343 176.870 -0.137 0.000 1.086 88 L CA 0.951 55.667 54.840 -0.206 0.000 0.760 88 L CB -0.216 41.724 42.059 -0.198 0.000 0.910 88 L HN 0.140 nan 8.230 nan 0.000 0.437 89 I N -0.221 120.282 120.570 -0.112 0.000 2.142 89 I HA -0.330 3.840 4.170 -0.000 0.000 0.240 89 I C 2.140 178.191 176.117 -0.111 0.000 1.078 89 I CA 1.527 62.739 61.300 -0.146 0.000 1.343 89 I CB -0.410 37.466 38.000 -0.207 0.000 1.046 89 I HN 0.308 nan 8.210 nan 0.000 0.405 90 N N 0.398 119.041 118.700 -0.096 0.000 2.137 90 N HA -0.213 4.527 4.740 -0.000 0.000 0.190 90 N C 1.846 177.334 175.510 -0.037 0.000 1.017 90 N CA 2.230 55.245 53.050 -0.058 0.000 0.859 90 N CB -0.152 38.311 38.487 -0.041 0.000 1.002 90 N HN 0.487 nan 8.380 nan 0.000 0.428 91 T N -2.834 111.694 114.554 -0.045 0.000 2.904 91 T HA 0.076 4.426 4.350 -0.000 0.000 0.267 91 T C 1.904 176.596 174.700 -0.012 0.000 1.059 91 T CA 1.022 63.108 62.100 -0.023 0.000 1.137 91 T CB -0.472 68.375 68.868 -0.035 0.000 0.879 91 T HN 0.158 nan 8.240 nan 0.000 0.467 92 A N 2.071 124.861 122.820 -0.049 0.000 1.902 92 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 92 A C 2.599 180.173 177.584 -0.016 0.000 1.181 92 A CA 1.358 53.370 52.037 -0.041 0.000 0.623 92 A CB -0.648 18.290 19.000 -0.103 0.000 0.818 92 A HN 0.566 nan 8.150 nan 0.000 0.443 93 R N -0.522 119.962 120.500 -0.027 0.000 2.096 93 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 93 R C 1.976 178.279 176.300 0.004 0.000 1.127 93 R CA 1.519 57.609 56.100 -0.016 0.000 0.968 93 R CB -0.476 29.813 30.300 -0.019 0.000 0.861 93 R HN 0.572 nan 8.270 nan 0.000 0.440 94 I N -0.465 120.117 120.570 0.020 0.000 2.113 94 I HA -0.299 3.870 4.170 -0.000 0.000 0.238 94 I C 2.449 178.612 176.117 0.077 0.000 1.070 94 I CA 1.528 62.854 61.300 0.043 0.000 1.332 94 I CB -0.435 37.593 38.000 0.046 0.000 1.044 94 I HN 0.213 nan 8.210 nan 0.000 0.402 95 H N 1.265 120.330 119.070 -0.009 0.000 2.492 95 H HA -0.176 4.380 4.556 -0.000 0.000 0.296 95 H C 1.953 177.292 175.328 0.019 0.000 1.095 95 H CA 1.395 57.445 56.048 0.002 0.000 1.281 95 H CB -0.020 29.723 29.762 -0.032 0.000 1.374 95 H HN 0.366 nan 8.280 nan 0.000 0.545 96 A N 0.189 122.945 122.820 -0.107 0.000 1.854 96 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 96 A C 2.290 179.841 177.584 -0.055 0.000 1.192 96 A CA 1.408 53.355 52.037 -0.149 0.000 0.611 96 A CB -0.286 18.664 19.000 -0.084 0.000 0.832 96 A HN 0.496 nan 8.150 nan 0.000 0.442 97 Q N 0.090 119.884 119.800 -0.010 0.000 2.167 97 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 97 Q C 1.335 177.357 176.000 0.036 0.000 0.970 97 Q CA 1.240 57.055 55.803 0.020 0.000 0.855 97 Q CB -0.539 28.210 28.738 0.019 0.000 0.911 97 Q HN 0.605 nan 8.270 nan 0.000 0.438 98 N N 0.046 118.770 118.700 0.039 0.000 2.519 98 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 98 N C 1.229 176.796 175.510 0.094 0.000 1.062 98 N CA 0.683 53.774 53.050 0.068 0.000 0.910 98 N CB -0.186 38.379 38.487 0.129 0.000 0.958 98 N HN 0.356 nan 8.380 nan 0.000 0.445 99 Y N 0.028 120.285 120.300 -0.072 0.000 2.343 99 Y HA 0.119 4.669 4.550 -0.000 0.000 0.294 99 Y C 2.005 177.956 175.900 0.085 0.000 1.122 99 Y CA 0.237 58.341 58.100 0.008 0.000 1.173 99 Y CB -0.223 38.129 38.460 -0.180 0.000 1.077 99 Y HN -0.078 nan 8.280 nan 0.000 0.542 100 L N 1.325 122.649 121.223 0.169 0.000 2.012 100 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 100 L C 2.420 179.307 176.870 0.028 0.000 1.073 100 L CA 2.189 57.088 54.840 0.098 0.000 0.748 100 L CB -0.827 41.276 42.059 0.072 0.000 0.891 100 L HN 0.211 nan 8.230 nan 0.000 0.431 101 K N -1.627 118.780 120.400 0.012 0.000 2.057 101 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 101 K C 1.840 178.394 176.600 -0.077 0.000 1.049 101 K CA 1.950 58.223 56.287 -0.023 0.000 0.931 101 K CB -0.194 32.296 32.500 -0.017 0.000 0.714 101 K HN 0.391 nan 8.250 nan 0.000 0.440 102 T N -0.443 114.045 114.554 -0.110 0.000 2.821 102 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 102 T C 0.649 175.082 174.700 -0.446 0.000 1.046 102 T CA 1.296 63.215 62.100 -0.301 0.000 1.139 102 T CB -0.132 68.511 68.868 -0.374 0.000 0.871 102 T HN 0.344 nan 8.240 nan 0.000 0.454 103 Y N 0.119 120.233 120.300 -0.309 0.000 2.641 103 Y HA 0.399 4.949 4.550 -0.000 0.000 0.248 103 Y C 0.773 176.573 175.900 -0.167 0.000 1.170 103 Y CA -1.009 56.917 58.100 -0.290 0.000 1.201 103 Y CB -0.062 38.097 38.460 -0.503 0.000 1.232 103 Y HN -0.013 nan 8.280 nan 0.000 0.537 104 N N 2.646 121.356 118.700 0.016 0.000 2.708 104 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 104 N C -0.777 174.759 175.510 0.042 0.000 1.017 104 N CA 1.407 54.470 53.050 0.022 0.000 0.742 104 N CB -0.642 37.848 38.487 0.005 0.000 0.943 104 N HN 0.643 nan 8.380 nan 0.000 0.539 105 E N -0.430 119.812 120.200 0.070 0.000 2.390 105 E HA 0.230 4.580 4.350 -0.000 0.000 0.277 105 E C -1.103 175.581 176.600 0.140 0.000 0.939 105 E CA -0.788 55.663 56.400 0.085 0.000 0.769 105 E CB 1.565 31.316 29.700 0.084 0.000 1.251 105 E HN 0.053 nan 8.360 nan 0.000 0.450 106 D N 1.351 121.803 120.400 0.088 0.000 2.357 106 D HA 0.160 4.800 4.640 -0.000 0.000 0.242 106 D C -0.017 176.300 176.300 0.028 0.000 1.153 106 D CA -0.039 53.999 54.000 0.063 0.000 0.918 106 D CB 1.301 42.111 40.800 0.017 0.000 1.181 106 D HN 0.312 nan 8.370 nan 0.000 0.435 107 I N 1.486 121.989 120.570 -0.113 0.000 2.496 107 I HA 0.103 4.273 4.170 -0.000 0.000 0.285 107 I C -2.256 173.621 176.117 -0.401 0.000 1.080 107 I CA -1.713 59.290 61.300 -0.496 0.000 1.404 107 I CB 0.923 38.569 38.000 -0.589 0.000 1.403 107 I HN -0.001 nan 8.210 nan 0.000 0.539 108 P HA 0.008 nan 4.420 nan 0.000 0.267 108 P C 0.893 178.024 177.300 -0.281 0.000 1.205 108 P CA -0.303 62.619 63.100 -0.296 0.000 0.765 108 P CB 0.800 32.337 31.700 -0.271 0.000 0.828 109 V N 3.380 123.183 119.914 -0.185 0.000 2.250 109 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 109 V C 2.196 178.087 176.094 -0.339 0.000 1.060 109 V CA 2.270 64.461 62.300 -0.182 0.000 1.030 109 V CB -1.162 30.652 31.823 -0.015 0.000 0.643 109 V HN 0.684 nan 8.190 nan 0.000 0.445 110 E N -0.039 119.974 120.200 -0.313 0.000 2.085 110 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 110 E C 2.227 178.542 176.600 -0.476 0.000 0.994 110 E CA 1.770 57.860 56.400 -0.517 0.000 0.801 110 E CB -0.174 29.373 29.700 -0.256 0.000 0.743 110 E HN 0.635 nan 8.360 nan 0.000 0.453 111 I N 0.957 121.321 120.570 -0.344 0.000 2.163 111 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 111 I C 2.684 178.621 176.117 -0.300 0.000 1.085 111 I CA 0.894 62.014 61.300 -0.300 0.000 1.347 111 I CB -0.263 37.541 38.000 -0.327 0.000 1.044 111 I HN 0.296 nan 8.210 nan 0.000 0.408 112 L N 0.351 121.371 121.223 -0.338 0.000 1.970 112 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 112 L C 2.606 179.231 176.870 -0.409 0.000 1.071 112 L CA 1.583 56.262 54.840 -0.268 0.000 0.751 112 L CB -0.249 41.636 42.059 -0.290 0.000 0.889 112 L HN -0.025 nan 8.230 nan 0.000 0.432 113 V N 0.265 119.775 119.914 -0.673 0.000 2.250 113 V HA -0.386 3.734 4.120 -0.000 0.000 0.250 113 V C 2.796 178.416 176.094 -0.791 0.000 1.060 113 V CA 2.449 64.169 62.300 -0.965 0.000 1.030 113 V CB -0.791 30.278 31.823 -1.256 0.000 0.643 113 V HN 0.541 nan 8.190 nan 0.000 0.445 114 R N -0.412 119.623 120.500 -0.775 0.000 2.105 114 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 114 R C 2.428 178.530 176.300 -0.330 0.000 1.135 114 R CA 1.967 57.693 56.100 -0.623 0.000 0.967 114 R CB -0.194 29.866 30.300 -0.399 0.000 0.861 114 R HN 0.364 nan 8.270 nan 0.000 0.442 115 R N 0.804 121.136 120.500 -0.279 0.000 2.062 115 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 115 R C 2.255 178.439 176.300 -0.194 0.000 1.136 115 R CA 1.414 57.378 56.100 -0.226 0.000 0.948 115 R CB -0.845 29.276 30.300 -0.299 0.000 0.845 115 R HN 0.267 nan 8.270 nan 0.000 0.430 116 L N 0.049 121.144 121.223 -0.213 0.000 2.042 116 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 116 L C 2.198 179.021 176.870 -0.080 0.000 1.076 116 L CA 1.930 56.683 54.840 -0.146 0.000 0.749 116 L CB -0.417 41.562 42.059 -0.133 0.000 0.893 116 L HN 0.306 nan 8.230 nan 0.000 0.432 117 S N -0.377 115.261 115.700 -0.103 0.000 2.353 117 S HA -0.220 4.250 4.470 -0.000 0.000 0.222 117 S C 1.506 176.124 174.600 0.031 0.000 1.035 117 S CA 1.499 59.706 58.200 0.011 0.000 1.025 117 S CB -0.398 62.821 63.200 0.031 0.000 0.902 117 S HN 0.460 nan 8.310 nan 0.000 0.440 118 D N 1.292 121.686 120.400 -0.010 0.000 2.190 118 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 118 D C 1.789 178.121 176.300 0.053 0.000 0.992 118 D CA 0.826 54.840 54.000 0.023 0.000 0.854 118 D CB -0.332 40.461 40.800 -0.011 0.000 0.936 118 D HN 0.364 nan 8.370 nan 0.000 0.462 119 I N 0.751 121.337 120.570 0.027 0.000 2.142 119 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 119 I C 2.332 178.544 176.117 0.158 0.000 1.078 119 I CA 1.160 62.508 61.300 0.081 0.000 1.343 119 I CB -0.126 37.868 38.000 -0.010 0.000 1.046 119 I HN -0.030 nan 8.210 nan 0.000 0.405 120 K N 0.285 120.737 120.400 0.087 0.000 2.001 120 K HA -0.276 4.044 4.320 -0.000 0.000 0.214 120 K C 2.149 178.854 176.600 0.175 0.000 1.050 120 K CA 1.483 57.858 56.287 0.146 0.000 0.934 120 K CB -0.397 32.176 32.500 0.121 0.000 0.718 120 K HN 0.236 nan 8.250 nan 0.000 0.443 121 Q N 0.973 120.846 119.800 0.122 0.000 2.268 121 Q HA -0.172 4.168 4.340 -0.000 0.000 0.210 121 Q C 1.932 177.953 176.000 0.034 0.000 0.988 121 Q CA 2.048 57.901 55.803 0.082 0.000 0.883 121 Q CB -0.465 28.321 28.738 0.080 0.000 0.911 121 Q HN 0.447 nan 8.270 nan 0.000 0.430 122 G N -0.371 108.476 108.800 0.077 0.000 2.480 122 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 122 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 122 G C 0.943 175.669 174.900 -0.289 0.000 1.200 122 G CA 0.855 45.899 45.100 -0.092 0.000 0.782 122 G HN 0.427 nan 8.290 nan 0.000 0.554 123 Y N 1.200 121.409 120.300 -0.152 0.000 2.651 123 Y HA -0.008 4.542 4.550 -0.000 0.000 0.293 123 Y C 3.031 178.834 175.900 -0.162 0.000 1.151 123 Y CA 1.229 59.249 58.100 -0.133 0.000 1.362 123 Y CB -0.382 38.067 38.460 -0.017 0.000 0.973 123 Y HN 0.138 nan 8.280 nan 0.000 0.561 124 T N -1.499 113.038 114.554 -0.029 0.000 3.051 124 T HA -0.079 4.271 4.350 -0.000 0.000 0.255 124 T C 1.753 176.353 174.700 -0.167 0.000 1.085 124 T CA 0.926 62.983 62.100 -0.072 0.000 1.109 124 T CB 0.157 69.012 68.868 -0.022 0.000 0.921 124 T HN 0.379 nan 8.240 nan 0.000 0.488 125 Q N 0.048 119.703 119.800 -0.242 0.000 2.353 125 Q HA 0.096 4.436 4.340 -0.000 0.000 0.240 125 Q C -0.378 175.536 176.000 -0.144 0.000 0.868 125 Q CA -0.025 55.660 55.803 -0.196 0.000 0.944 125 Q CB 0.560 29.250 28.738 -0.081 0.000 1.104 125 Q HN 0.740 nan 8.270 nan 0.000 0.531 126 H N -4.823 114.199 119.070 -0.081 0.000 3.042 126 H HA 0.632 5.188 4.556 -0.000 0.000 0.346 126 H C 0.205 175.450 175.328 -0.139 0.000 1.294 126 H CA -0.311 55.680 56.048 -0.096 0.000 1.141 126 H CB 1.120 30.837 29.762 -0.075 0.000 1.872 126 H HN 0.039 nan 8.280 nan 0.000 0.541 127 G N -0.230 108.598 108.800 0.047 0.000 2.612 127 G HA2 0.197 4.157 3.960 -0.000 0.000 0.200 127 G HA3 0.197 4.157 3.960 -0.000 0.000 0.200 127 G C 1.087 175.933 174.900 -0.090 0.000 1.053 127 G CA 0.646 45.712 45.100 -0.057 0.000 0.707 127 G HN 2.023 nan 8.290 nan 0.000 0.497 128 G N 0.051 108.795 108.800 -0.093 0.000 2.182 128 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.248 128 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.248 128 G C 0.076 174.935 174.900 -0.068 0.000 1.042 128 G CA 0.833 45.894 45.100 -0.066 0.000 0.775 128 G HN 1.382 nan 8.290 nan 0.000 0.501 129 L N -0.861 120.305 121.223 -0.095 0.000 2.333 129 L HA 0.682 5.022 4.340 -0.000 0.000 0.263 129 L C 1.070 177.927 176.870 -0.022 0.000 1.014 129 L CA -1.640 53.163 54.840 -0.063 0.000 0.820 129 L CB 1.643 43.644 42.059 -0.097 0.000 1.352 129 L HN 0.395 nan 8.230 nan 0.000 0.421 130 R N 0.578 121.064 120.500 -0.023 0.000 2.543 130 R HA 0.403 4.743 4.340 -0.000 0.000 0.277 130 R C -2.607 173.646 176.300 -0.077 0.000 1.074 130 R CA -1.157 54.922 56.100 -0.036 0.000 1.076 130 R CB -0.165 30.109 30.300 -0.043 0.000 0.993 130 R HN 0.199 nan 8.270 nan 0.000 0.459 131 P HA 0.008 nan 4.420 nan 0.000 0.275 131 P C -0.970 176.181 177.300 -0.249 0.000 1.270 131 P CA -0.166 62.878 63.100 -0.093 0.000 0.791 131 P CB 0.324 32.031 31.700 0.012 0.000 1.089 132 F N -0.307 119.587 119.950 -0.094 0.000 2.421 132 F HA 0.311 4.838 4.527 -0.000 0.000 0.358 132 F C 1.597 177.347 175.800 -0.083 0.000 1.115 132 F CA -0.028 57.904 58.000 -0.113 0.000 1.160 132 F CB 0.154 39.054 39.000 -0.166 0.000 1.123 132 F HN 0.221 nan 8.300 nan 0.000 0.508 133 G N 4.009 112.850 108.800 0.069 0.000 3.197 133 G HA2 0.405 4.365 3.960 -0.000 0.000 0.257 133 G HA3 0.405 4.365 3.960 -0.000 0.000 0.257 133 G C -0.708 174.177 174.900 -0.025 0.000 0.835 133 G CA -0.038 45.075 45.100 0.022 0.000 2.001 133 G HN 0.427 nan 8.290 nan 0.000 0.625 134 V N -0.309 119.567 119.914 -0.063 0.000 2.932 134 V HA 0.601 4.721 4.120 -0.000 0.000 0.307 134 V C -0.326 175.585 176.094 -0.306 0.000 1.147 134 V CA -0.906 61.246 62.300 -0.247 0.000 0.951 134 V CB 2.217 33.786 31.823 -0.425 0.000 1.031 134 V HN 0.267 nan 8.190 nan 0.000 0.426 135 S N 2.639 118.117 115.700 -0.370 0.000 2.521 135 S HA 0.838 5.308 4.470 -0.000 0.000 0.295 135 S C -1.148 173.214 174.600 -0.396 0.000 1.098 135 S CA -0.352 57.694 58.200 -0.257 0.000 0.999 135 S CB 1.249 64.377 63.200 -0.120 0.000 1.034 135 S HN 0.500 nan 8.310 nan 0.000 0.483 136 F N 2.058 121.952 119.950 -0.094 0.000 2.546 136 F HA 0.642 5.169 4.527 -0.000 0.000 0.320 136 F C -0.168 175.490 175.800 -0.236 0.000 1.076 136 F CA -0.976 56.865 58.000 -0.266 0.000 0.928 136 F CB 1.433 40.099 39.000 -0.557 0.000 1.189 136 F HN 0.314 nan 8.300 nan 0.000 0.465 137 I N 2.915 123.462 120.570 -0.038 0.000 2.447 137 I HA 0.320 4.490 4.170 -0.000 0.000 0.287 137 I C -1.429 174.640 176.117 -0.081 0.000 1.023 137 I CA -0.843 60.464 61.300 0.010 0.000 1.083 137 I CB 1.392 39.389 38.000 -0.006 0.000 1.245 137 I HN 0.421 nan 8.210 nan 0.000 0.434 138 Y N 4.249 124.652 120.300 0.172 0.000 2.387 138 Y HA 0.778 5.328 4.550 -0.000 0.000 0.336 138 Y C 0.326 176.311 175.900 0.141 0.000 1.067 138 Y CA -0.886 57.287 58.100 0.121 0.000 1.114 138 Y CB 1.965 40.487 38.460 0.103 0.000 1.208 138 Y HN 0.611 nan 8.280 nan 0.000 0.458 139 A N 1.518 124.490 122.820 0.254 0.000 2.398 139 A HA 0.925 5.245 4.320 -0.000 0.000 0.301 139 A C -0.295 177.410 177.584 0.201 0.000 1.041 139 A CA -0.017 52.145 52.037 0.208 0.000 0.711 139 A CB 1.241 20.320 19.000 0.132 0.000 1.240 139 A HN 1.042 nan 8.150 nan 0.000 0.420 140 G N -0.309 108.626 108.800 0.224 0.000 2.495 140 G HA2 0.533 4.493 3.960 -0.000 0.000 0.294 140 G HA3 0.533 4.493 3.960 -0.000 0.000 0.294 140 G C -1.968 173.060 174.900 0.214 0.000 1.397 140 G CA -0.370 44.845 45.100 0.192 0.000 0.790 140 G HN 1.338 nan 8.290 nan 0.000 0.486 141 Y N 0.470 120.762 120.300 -0.014 0.000 2.602 141 Y HA 0.659 5.209 4.550 -0.000 0.000 0.342 141 Y C -0.917 174.932 175.900 -0.085 0.000 1.029 141 Y CA -0.102 57.924 58.100 -0.122 0.000 1.080 141 Y CB 2.535 40.827 38.460 -0.279 0.000 1.284 141 Y HN 1.042 nan 8.280 nan 0.000 0.485 142 D N 0.154 119.802 120.400 -1.254 0.000 2.755 142 D HA 0.084 4.724 4.640 -0.000 0.000 0.277 142 D C -1.599 174.103 176.300 -0.998 0.000 1.261 142 D CA -0.603 52.859 54.000 -0.896 0.000 0.759 142 D CB 0.473 41.046 40.800 -0.378 0.000 1.279 142 D HN 0.538 nan 8.370 nan 0.000 0.420 143 D N 0.196 120.289 120.400 -0.512 0.000 2.841 143 D HA -0.058 4.582 4.640 -0.000 0.000 0.244 143 D C 0.111 176.265 176.300 -0.245 0.000 1.228 143 D CA -0.329 53.485 54.000 -0.310 0.000 0.872 143 D CB -0.531 40.175 40.800 -0.155 0.000 1.082 143 D HN 0.340 nan 8.370 nan 0.000 0.457 144 Y N 1.540 121.777 120.300 -0.105 0.000 2.694 144 Y HA -0.136 4.414 4.550 -0.000 0.000 0.279 144 Y C 2.267 178.150 175.900 -0.029 0.000 1.166 144 Y CA 0.932 59.008 58.100 -0.039 0.000 1.480 144 Y CB -0.814 37.645 38.460 -0.002 0.000 0.956 144 Y HN 0.494 nan 8.280 nan 0.000 0.595 145 G N -1.139 107.647 108.800 -0.024 0.000 2.536 145 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.280 145 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.280 145 G C -0.452 174.499 174.900 0.085 0.000 1.152 145 G CA -0.035 45.064 45.100 -0.002 0.000 0.970 145 G HN 0.187 nan 8.290 nan 0.000 0.549 146 Y N 2.720 123.200 120.300 0.301 0.000 2.359 146 Y HA 0.569 5.119 4.550 -0.000 0.000 0.330 146 Y C 1.155 177.136 175.900 0.136 0.000 1.143 146 Y CA 0.594 58.839 58.100 0.242 0.000 1.318 146 Y CB 1.145 39.717 38.460 0.187 0.000 1.234 146 Y HN 0.603 nan 8.280 nan 0.000 0.522 147 Q N 2.125 122.093 119.800 0.279 0.000 2.456 147 Q HA 0.660 5.000 4.340 -0.000 0.000 0.284 147 Q C -1.987 174.064 176.000 0.085 0.000 1.061 147 Q CA -1.187 54.682 55.803 0.109 0.000 0.799 147 Q CB 2.983 31.811 28.738 0.149 0.000 1.445 147 Q HN 0.478 nan 8.270 nan 0.000 0.411 148 L N 1.537 122.690 121.223 -0.116 0.000 2.438 148 L HA 0.577 4.917 4.340 -0.000 0.000 0.270 148 L C -1.959 174.819 176.870 -0.153 0.000 0.972 148 L CA -0.191 54.648 54.840 -0.002 0.000 0.831 148 L CB 1.488 43.572 42.059 0.042 0.000 1.273 148 L HN 0.599 nan 8.230 nan 0.000 0.405 149 Y N 1.434 121.915 120.300 0.302 0.000 2.633 149 Y HA 0.789 5.339 4.550 -0.000 0.000 0.339 149 Y C 0.061 176.252 175.900 0.484 0.000 1.045 149 Y CA -0.734 57.599 58.100 0.388 0.000 1.098 149 Y CB 2.674 41.308 38.460 0.291 0.000 1.296 149 Y HN 0.426 nan 8.280 nan 0.000 0.494 150 T N 1.454 116.441 114.554 0.721 0.000 2.952 150 T HA 0.583 4.933 4.350 -0.000 0.000 0.305 150 T C -1.516 173.516 174.700 0.554 0.000 1.064 150 T CA -0.796 61.627 62.100 0.538 0.000 1.008 150 T CB 0.703 69.801 68.868 0.383 0.000 1.078 150 T HN 0.674 nan 8.240 nan 0.000 0.459 151 S N 3.148 119.139 115.700 0.485 0.000 2.536 151 S HA 0.847 5.317 4.470 -0.000 0.000 0.287 151 S C -0.828 173.937 174.600 0.276 0.000 1.101 151 S CA -1.022 57.439 58.200 0.434 0.000 0.950 151 S CB 1.541 65.058 63.200 0.529 0.000 1.056 151 S HN 0.859 nan 8.310 nan 0.000 0.481 152 N N -0.010 118.818 118.700 0.212 0.000 2.405 152 N HA 0.623 5.363 4.740 -0.000 0.000 0.285 152 N C -2.771 172.809 175.510 0.116 0.000 1.262 152 N CA -2.206 50.916 53.050 0.120 0.000 0.773 152 N CB 0.675 39.223 38.487 0.102 0.000 1.490 152 N HN 0.203 nan 8.380 nan 0.000 0.486 153 P HA -0.279 nan 4.420 nan 0.000 0.219 153 P C 0.838 178.197 177.300 0.098 0.000 1.149 153 P CA 1.979 65.133 63.100 0.091 0.000 0.835 153 P CB 0.034 31.773 31.700 0.064 0.000 0.778 154 S N -2.646 113.111 115.700 0.095 0.000 2.453 154 S HA 0.109 4.579 4.470 -0.000 0.000 0.231 154 S C 1.771 176.434 174.600 0.104 0.000 1.005 154 S CA 0.957 59.209 58.200 0.088 0.000 0.949 154 S CB -0.981 62.270 63.200 0.085 0.000 0.774 154 S HN 0.309 nan 8.310 nan 0.000 0.510 155 G N 1.072 109.951 108.800 0.132 0.000 2.179 155 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 155 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 155 G C -0.095 174.924 174.900 0.198 0.000 0.990 155 G CA -0.037 45.154 45.100 0.152 0.000 0.646 155 G HN 0.651 nan 8.290 nan 0.000 0.517 156 N N -0.022 118.785 118.700 0.178 0.000 2.503 156 N HA 0.584 5.324 4.740 -0.000 0.000 0.267 156 N C -0.318 175.363 175.510 0.285 0.000 1.214 156 N CA -0.076 53.078 53.050 0.173 0.000 0.959 156 N CB 0.344 38.891 38.487 0.100 0.000 1.142 156 N HN 0.597 nan 8.380 nan 0.000 0.455 157 Y N -1.174 119.200 120.300 0.123 0.000 2.544 157 Y HA 0.570 5.120 4.550 -0.000 0.000 0.342 157 Y C -1.256 174.741 175.900 0.162 0.000 1.062 157 Y CA -0.980 57.228 58.100 0.181 0.000 1.023 157 Y CB 1.018 39.557 38.460 0.132 0.000 1.308 157 Y HN 0.428 nan 8.280 nan 0.000 0.457 158 T N -0.280 114.419 114.554 0.242 0.000 2.864 158 T HA 0.793 5.143 4.350 -0.000 0.000 0.299 158 T C -0.403 174.308 174.700 0.017 0.000 1.166 158 T CA -0.603 61.471 62.100 -0.042 0.000 1.007 158 T CB 1.470 70.180 68.868 -0.264 0.000 1.219 158 T HN 1.324 nan 8.240 nan 0.000 0.506 159 G N -0.164 108.428 108.800 -0.348 0.000 2.372 159 G HA2 0.587 4.547 3.960 -0.000 0.000 0.323 159 G HA3 0.587 4.547 3.960 -0.000 0.000 0.323 159 G C -1.603 172.948 174.900 -0.582 0.000 1.152 159 G CA -0.892 43.912 45.100 -0.493 0.000 0.906 159 G HN 0.630 nan 8.290 nan 0.000 0.460 160 W N 0.870 122.041 121.300 -0.214 0.000 2.882 160 W HA 0.521 5.181 4.660 -0.000 0.000 0.345 160 W C 1.041 177.457 176.519 -0.170 0.000 1.125 160 W CA -0.968 56.283 57.345 -0.156 0.000 1.167 160 W CB 2.286 31.676 29.460 -0.117 0.000 1.431 160 W HN 0.425 nan 8.180 nan 0.000 0.543 161 K N 1.257 121.709 120.400 0.087 0.000 2.262 161 K HA 0.419 4.739 4.320 -0.000 0.000 0.200 161 K C 0.209 176.652 176.600 -0.261 0.000 1.049 161 K CA 0.622 56.863 56.287 -0.076 0.000 0.979 161 K CB 0.430 32.874 32.500 -0.094 0.000 0.773 161 K HN 0.352 nan 8.250 nan 0.000 0.474 162 A N 1.065 123.746 122.820 -0.231 0.000 2.532 162 A HA 0.614 4.934 4.320 -0.000 0.000 0.296 162 A C -1.682 175.759 177.584 -0.238 0.000 1.058 162 A CA -0.644 51.221 52.037 -0.287 0.000 0.729 162 A CB 1.123 19.822 19.000 -0.502 0.000 1.285 162 A HN 0.071 nan 8.150 nan 0.000 0.396 163 I N 0.796 121.198 120.570 -0.280 0.000 3.149 163 I HA 0.789 4.959 4.170 -0.000 0.000 0.310 163 I C -0.530 175.385 176.117 -0.336 0.000 1.343 163 I CA 0.365 61.380 61.300 -0.476 0.000 0.955 163 I CB 2.440 39.905 38.000 -0.891 0.000 1.309 163 I HN 1.252 nan 8.210 nan 0.000 0.478 164 S N 2.871 118.358 115.700 -0.356 0.000 2.579 164 S HA 0.947 5.417 4.470 -0.000 0.000 0.272 164 S C -1.208 173.261 174.600 -0.217 0.000 1.141 164 S CA -0.416 57.645 58.200 -0.231 0.000 0.843 164 S CB 1.489 64.579 63.200 -0.183 0.000 1.122 164 S HN 1.397 nan 8.310 nan 0.000 0.468 165 V N -1.909 117.912 119.914 -0.154 0.000 3.049 165 V HA 1.026 5.146 4.120 -0.000 0.000 0.309 165 V C 0.575 176.606 176.094 -0.105 0.000 1.148 165 V CA 0.144 62.365 62.300 -0.130 0.000 0.990 165 V CB 0.648 32.401 31.823 -0.116 0.000 1.039 165 V HN 2.456 nan 8.190 nan 0.000 0.430 166 G N 1.371 110.113 108.800 -0.098 0.000 2.516 166 G HA2 0.358 4.318 3.960 -0.000 0.000 0.220 166 G HA3 0.358 4.318 3.960 -0.000 0.000 0.220 166 G C 0.318 175.172 174.900 -0.078 0.000 1.165 166 G CA -0.138 44.910 45.100 -0.086 0.000 1.013 166 G HN 2.432 nan 8.290 nan 0.000 0.590 167 A N 0.233 123.019 122.820 -0.056 0.000 2.492 167 A HA 0.517 4.837 4.320 -0.000 0.000 0.254 167 A C 1.140 178.700 177.584 -0.040 0.000 1.091 167 A CA 1.285 53.300 52.037 -0.037 0.000 0.768 167 A CB -0.388 18.606 19.000 -0.010 0.000 1.028 167 A HN 1.943 nan 8.150 nan 0.000 0.498 168 N N 1.056 119.734 118.700 -0.036 0.000 2.815 168 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 168 N C 1.017 176.497 175.510 -0.051 0.000 1.110 168 N CA 1.363 54.392 53.050 -0.035 0.000 0.699 168 N CB -2.157 36.314 38.487 -0.027 0.000 1.040 168 N HN 1.001 nan 8.380 nan 0.000 0.555 169 T N -3.306 111.210 114.554 -0.064 0.000 2.555 169 T HA -0.209 4.141 4.350 -0.000 0.000 0.264 169 T C 1.812 176.469 174.700 -0.072 0.000 1.083 169 T CA 1.895 63.945 62.100 -0.084 0.000 1.179 169 T CB -0.655 68.156 68.868 -0.095 0.000 0.863 169 T HN 0.246 nan 8.240 nan 0.000 0.412 170 S N 1.404 117.073 115.700 -0.053 0.000 2.392 170 S HA -0.156 4.314 4.470 -0.000 0.000 0.232 170 S C 2.317 176.897 174.600 -0.034 0.000 1.041 170 S CA 1.514 59.691 58.200 -0.039 0.000 1.026 170 S CB -1.022 62.164 63.200 -0.023 0.000 0.845 170 S HN 0.727 nan 8.310 nan 0.000 0.465 171 A N 1.195 123.995 122.820 -0.032 0.000 1.845 171 A HA 0.184 4.504 4.320 -0.000 0.000 0.215 171 A C 2.475 180.040 177.584 -0.032 0.000 1.195 171 A CA 1.916 53.938 52.037 -0.026 0.000 0.616 171 A CB -1.511 17.476 19.000 -0.022 0.000 0.832 171 A HN 0.704 nan 8.150 nan 0.000 0.443 172 A N -1.436 121.358 122.820 -0.044 0.000 1.877 172 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 172 A C 2.152 179.699 177.584 -0.062 0.000 1.186 172 A CA 2.193 54.199 52.037 -0.051 0.000 0.620 172 A CB -0.633 18.328 19.000 -0.065 0.000 0.822 172 A HN 0.503 nan 8.150 nan 0.000 0.443 173 Q N -0.353 119.398 119.800 -0.082 0.000 2.112 173 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 173 Q C 2.106 178.078 176.000 -0.047 0.000 0.987 173 Q CA 2.497 58.245 55.803 -0.091 0.000 0.858 173 Q CB -0.904 27.767 28.738 -0.111 0.000 0.905 173 Q HN 0.652 nan 8.270 nan 0.000 0.420 174 T N 0.509 115.045 114.554 -0.030 0.000 2.746 174 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 174 T C 1.708 176.407 174.700 -0.002 0.000 1.039 174 T CA 1.206 63.300 62.100 -0.010 0.000 1.142 174 T CB -0.242 68.623 68.868 -0.006 0.000 0.866 174 T HN 0.220 nan 8.240 nan 0.000 0.444 175 L N 0.352 121.570 121.223 -0.008 0.000 2.042 175 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 175 L C 2.475 179.353 176.870 0.014 0.000 1.076 175 L CA 1.259 56.100 54.840 0.002 0.000 0.749 175 L CB -0.670 41.386 42.059 -0.004 0.000 0.893 175 L HN 0.277 nan 8.230 nan 0.000 0.432 176 L N -0.743 120.480 121.223 -0.001 0.000 1.994 176 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 176 L C 2.584 179.486 176.870 0.053 0.000 1.071 176 L CA 1.276 56.123 54.840 0.012 0.000 0.745 176 L CB -0.628 41.397 42.059 -0.057 0.000 0.892 176 L HN 0.294 nan 8.230 nan 0.000 0.431 177 Q N -0.325 119.493 119.800 0.031 0.000 2.449 177 Q HA -0.246 4.094 4.340 -0.000 0.000 0.214 177 Q C 2.070 178.113 176.000 0.072 0.000 0.986 177 Q CA 1.381 57.219 55.803 0.059 0.000 0.893 177 Q CB 0.056 28.817 28.738 0.039 0.000 0.940 177 Q HN 0.513 nan 8.270 nan 0.000 0.477 178 M N -1.051 118.585 119.600 0.060 0.000 2.553 178 M HA -0.035 4.445 4.480 -0.000 0.000 0.255 178 M C 0.402 176.739 176.300 0.061 0.000 1.181 178 M CA 1.155 56.486 55.300 0.051 0.000 1.210 178 M CB 0.489 33.109 32.600 0.032 0.000 1.280 178 M HN 0.014 nan 8.290 nan 0.000 0.495 179 D N -0.401 120.041 120.400 0.071 0.000 2.349 179 D HA 0.026 4.666 4.640 -0.000 0.000 0.215 179 D C -0.162 176.201 176.300 0.105 0.000 1.016 179 D CA 0.277 54.319 54.000 0.070 0.000 0.870 179 D CB -0.062 40.770 40.800 0.054 0.000 0.917 179 D HN 0.274 nan 8.370 nan 0.000 0.524 180 Y N 2.349 122.652 120.300 0.004 0.000 2.314 180 Y HA 0.253 4.803 4.550 -0.000 0.000 0.334 180 Y C 0.009 175.913 175.900 0.008 0.000 1.266 180 Y CA -0.466 57.638 58.100 0.006 0.000 1.391 180 Y CB 0.554 39.020 38.460 0.010 0.000 1.306 180 Y HN -0.220 nan 8.280 nan 0.000 0.558 181 K N 2.765 122.672 120.400 -0.822 0.000 2.587 181 K HA 0.206 4.526 4.320 -0.000 0.000 0.256 181 K C -0.488 175.686 176.600 -0.709 0.000 0.974 181 K CA -0.799 55.149 56.287 -0.566 0.000 0.855 181 K CB 1.509 33.859 32.500 -0.250 0.000 1.292 181 K HN 0.481 nan 8.250 nan 0.000 0.444 182 D N 2.371 122.503 120.400 -0.447 0.000 2.565 182 D HA -0.266 4.374 4.640 -0.000 0.000 0.189 182 D C 0.580 176.772 176.300 -0.180 0.000 1.052 182 D CA 2.768 56.632 54.000 -0.228 0.000 0.889 182 D CB -0.023 40.734 40.800 -0.072 0.000 0.911 182 D HN 0.912 nan 8.370 nan 0.000 0.464 183 D N -1.087 119.215 120.400 -0.164 0.000 2.561 183 D HA 0.099 4.739 4.640 -0.000 0.000 0.232 183 D C 0.776 177.010 176.300 -0.110 0.000 1.198 183 D CA -0.222 53.717 54.000 -0.102 0.000 0.826 183 D CB -0.221 40.541 40.800 -0.064 0.000 0.992 183 D HN 0.123 nan 8.370 nan 0.000 0.490 184 M N 0.464 119.964 119.600 -0.167 0.000 2.184 184 M HA 0.082 4.562 4.480 -0.000 0.000 0.296 184 M C 0.569 176.835 176.300 -0.057 0.000 1.165 184 M CA 0.320 55.549 55.300 -0.118 0.000 1.175 184 M CB 0.700 33.223 32.600 -0.128 0.000 1.392 184 M HN 0.017 nan 8.290 nan 0.000 0.457 185 K N 0.400 120.780 120.400 -0.033 0.000 2.385 185 K HA 0.321 4.641 4.320 -0.000 0.000 0.248 185 K C 0.208 176.805 176.600 -0.006 0.000 0.955 185 K CA -0.457 55.818 56.287 -0.020 0.000 0.816 185 K CB 1.858 34.352 32.500 -0.011 0.000 1.250 185 K HN 0.515 nan 8.250 nan 0.000 0.434 186 V N 2.257 122.166 119.914 -0.008 0.000 2.215 186 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 186 V C 1.370 177.491 176.094 0.044 0.000 1.054 186 V CA 2.515 64.823 62.300 0.013 0.000 1.012 186 V CB -0.463 31.370 31.823 0.016 0.000 0.639 186 V HN 0.783 nan 8.190 nan 0.000 0.448 187 D N -0.001 120.428 120.400 0.048 0.000 2.191 187 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 187 D C 1.818 178.145 176.300 0.045 0.000 1.003 187 D CA 1.683 55.716 54.000 0.055 0.000 0.867 187 D CB -0.438 40.387 40.800 0.042 0.000 0.926 187 D HN 0.532 nan 8.370 nan 0.000 0.450 188 D N -0.030 120.389 120.400 0.032 0.000 2.137 188 D HA -0.010 4.630 4.640 -0.000 0.000 0.202 188 D C 2.117 178.443 176.300 0.044 0.000 0.970 188 D CA 1.148 55.164 54.000 0.028 0.000 0.837 188 D CB -0.436 40.370 40.800 0.010 0.000 0.981 188 D HN 0.173 nan 8.370 nan 0.000 0.475 189 A N 1.470 124.321 122.820 0.052 0.000 1.892 189 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 189 A C 2.380 180.015 177.584 0.085 0.000 1.188 189 A CA 1.201 53.281 52.037 0.072 0.000 0.631 189 A CB -0.942 18.096 19.000 0.064 0.000 0.822 189 A HN 0.201 nan 8.150 nan 0.000 0.447 190 I N -0.612 120.023 120.570 0.109 0.000 2.113 190 I HA -0.359 3.811 4.170 -0.000 0.000 0.242 190 I C 2.631 178.822 176.117 0.125 0.000 1.064 190 I CA 2.144 63.556 61.300 0.186 0.000 1.320 190 I CB -0.510 37.588 38.000 0.164 0.000 1.028 190 I HN 0.596 nan 8.210 nan 0.000 0.406 191 E N 1.356 121.592 120.200 0.061 0.000 2.070 191 E HA -0.283 4.067 4.350 -0.000 0.000 0.197 191 E C 2.391 179.016 176.600 0.042 0.000 1.004 191 E CA 1.554 57.973 56.400 0.031 0.000 0.805 191 E CB -0.150 29.561 29.700 0.019 0.000 0.744 191 E HN 0.482 nan 8.360 nan 0.000 0.451 192 L N 0.415 121.671 121.223 0.054 0.000 1.989 192 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 192 L C 2.569 179.469 176.870 0.052 0.000 1.071 192 L CA 1.695 56.567 54.840 0.053 0.000 0.749 192 L CB -0.504 41.599 42.059 0.073 0.000 0.890 192 L HN 0.279 nan 8.230 nan 0.000 0.431 193 A N 0.215 123.076 122.820 0.069 0.000 1.852 193 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 193 A C 2.122 179.754 177.584 0.080 0.000 1.215 193 A CA 2.393 54.473 52.037 0.071 0.000 0.641 193 A CB -1.221 17.845 19.000 0.111 0.000 0.838 193 A HN 0.507 nan 8.150 nan 0.000 0.450 194 L N -0.897 120.388 121.223 0.104 0.000 2.013 194 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 194 L C 2.676 179.559 176.870 0.022 0.000 1.073 194 L CA 1.804 56.675 54.840 0.052 0.000 0.753 194 L CB -0.681 41.373 42.059 -0.008 0.000 0.890 194 L HN 0.295 nan 8.230 nan 0.000 0.432 195 K N -0.040 120.372 120.400 0.018 0.000 2.020 195 K HA -0.159 4.161 4.320 -0.000 0.000 0.212 195 K C 2.128 178.733 176.600 0.008 0.000 1.050 195 K CA 2.128 58.421 56.287 0.010 0.000 0.929 195 K CB -1.086 31.421 32.500 0.013 0.000 0.714 195 K HN 0.360 nan 8.250 nan 0.000 0.443 196 T N 2.848 117.408 114.554 0.011 0.000 2.635 196 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 196 T C 2.133 176.831 174.700 -0.004 0.000 1.040 196 T CA 1.441 63.541 62.100 0.000 0.000 1.156 196 T CB -0.408 68.457 68.868 -0.006 0.000 0.863 196 T HN 0.111 nan 8.240 nan 0.000 0.430 197 L N 0.673 121.897 121.223 0.003 0.000 2.012 197 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 197 L C 2.940 179.809 176.870 -0.002 0.000 1.073 197 L CA 1.143 55.983 54.840 0.000 0.000 0.748 197 L CB -0.724 41.344 42.059 0.015 0.000 0.891 197 L HN 0.254 nan 8.230 nan 0.000 0.431 198 S N -0.525 115.175 115.700 0.000 0.000 2.420 198 S HA -0.205 4.265 4.470 -0.000 0.000 0.237 198 S C 1.803 176.399 174.600 -0.006 0.000 1.023 198 S CA 1.476 59.673 58.200 -0.004 0.000 0.991 198 S CB -0.071 63.127 63.200 -0.004 0.000 0.792 198 S HN 0.376 nan 8.310 nan 0.000 0.488 199 K N 0.296 120.693 120.400 -0.005 0.000 2.352 199 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 199 K C 1.012 177.607 176.600 -0.009 0.000 1.038 199 K CA 0.538 56.821 56.287 -0.006 0.000 1.023 199 K CB 0.456 32.953 32.500 -0.005 0.000 0.840 199 K HN 0.452 nan 8.250 nan 0.000 0.519 203 D N 1.380 121.774 120.400 -0.010 0.000 2.370 203 D HA 0.454 5.094 4.640 -0.000 0.000 0.230 203 D C 0.824 177.117 176.300 -0.012 0.000 1.143 203 D CA 0.055 54.050 54.000 -0.008 0.000 0.834 203 D CB 0.137 40.934 40.800 -0.005 0.000 0.944 203 D HN 0.765 nan 8.370 nan 0.000 0.504 204 A N 0.344 123.153 122.820 -0.019 0.000 2.371 204 A HA 0.285 4.605 4.320 -0.000 0.000 0.257 204 A C -0.035 177.537 177.584 -0.021 0.000 1.089 204 A CA -0.493 51.535 52.037 -0.016 0.000 0.794 204 A CB 0.347 19.339 19.000 -0.012 0.000 1.029 204 A HN 0.242 nan 8.150 nan 0.000 0.488 205 L N 3.116 124.329 121.223 -0.017 0.000 2.565 205 L HA 0.249 4.589 4.340 -0.000 0.000 0.275 205 L C 0.756 177.615 176.870 -0.018 0.000 1.137 205 L CA 1.086 55.914 54.840 -0.019 0.000 0.915 205 L CB -0.389 41.663 42.059 -0.013 0.000 1.232 205 L HN 0.789 nan 8.230 nan 0.000 0.473 206 T N 1.058 115.589 114.554 -0.038 0.000 2.888 206 T HA 0.286 4.636 4.350 -0.000 0.000 0.284 206 T C 1.036 175.697 174.700 -0.066 0.000 1.017 206 T CA -0.134 61.938 62.100 -0.048 0.000 1.022 206 T CB 0.811 69.609 68.868 -0.117 0.000 1.013 206 T HN 0.525 nan 8.240 nan 0.000 0.465 207 Y N 1.896 122.176 120.300 -0.033 0.000 2.102 207 Y HA -0.261 4.289 4.550 -0.000 0.000 0.280 207 Y C 2.021 177.911 175.900 -0.016 0.000 1.178 207 Y CA 1.973 60.052 58.100 -0.035 0.000 1.146 207 Y CB -1.133 37.307 38.460 -0.034 0.000 0.968 207 Y HN 0.690 nan 8.280 nan 0.000 0.504 208 D N 0.954 120.814 120.400 -0.900 0.000 2.239 208 D HA -0.257 4.383 4.640 -0.000 0.000 0.202 208 D C 1.411 177.589 176.300 -0.203 0.000 0.993 208 D CA 1.613 55.282 54.000 -0.552 0.000 0.874 208 D CB -0.676 39.736 40.800 -0.646 0.000 0.922 208 D HN 0.534 nan 8.370 nan 0.000 0.464 209 R N -0.306 120.097 120.500 -0.161 0.000 2.325 209 R HA 0.353 4.693 4.340 -0.000 0.000 0.214 209 R C 0.073 176.357 176.300 -0.025 0.000 0.961 209 R CA -0.033 56.020 56.100 -0.077 0.000 1.086 209 R CB 0.188 30.446 30.300 -0.071 0.000 1.037 209 R HN 0.227 nan 8.270 nan 0.000 0.493 210 L N -0.568 120.656 121.223 0.003 0.000 2.376 210 L HA 0.451 4.791 4.340 -0.000 0.000 0.258 210 L C -0.581 176.336 176.870 0.078 0.000 1.013 210 L CA -0.882 53.987 54.840 0.049 0.000 0.822 210 L CB 2.696 44.797 42.059 0.070 0.000 1.388 210 L HN -0.046 nan 8.230 nan 0.000 0.413 211 E N 0.819 121.075 120.200 0.095 0.000 2.293 211 E HA 0.593 4.943 4.350 -0.000 0.000 0.270 211 E C -1.907 174.794 176.600 0.169 0.000 0.879 211 E CA -0.551 55.906 56.400 0.095 0.000 0.756 211 E CB 3.125 32.829 29.700 0.008 0.000 1.208 211 E HN 0.266 nan 8.360 nan 0.000 0.428 212 F N 1.286 121.215 119.950 -0.034 0.000 2.596 212 F HA 0.677 5.204 4.527 -0.000 0.000 0.311 212 F C -1.363 174.460 175.800 0.039 0.000 1.116 212 F CA -0.278 57.657 58.000 -0.109 0.000 0.957 212 F CB 1.859 40.660 39.000 -0.331 0.000 1.250 212 F HN 0.548 nan 8.300 nan 0.000 0.444 213 A N 2.043 124.792 122.820 -0.117 0.000 2.594 213 A HA 0.847 5.167 4.320 -0.000 0.000 0.295 213 A C -1.087 176.540 177.584 0.072 0.000 1.071 213 A CA -0.248 51.882 52.037 0.156 0.000 0.685 213 A CB 1.745 20.782 19.000 0.062 0.000 1.285 213 A HN 0.914 nan 8.150 nan 0.000 0.405 214 T N -1.317 113.356 114.554 0.200 0.000 2.883 214 T HA 0.778 5.128 4.350 -0.000 0.000 0.301 214 T C -0.914 173.825 174.700 0.065 0.000 1.158 214 T CA -0.515 61.669 62.100 0.139 0.000 1.007 214 T CB 1.190 70.223 68.868 0.276 0.000 1.186 214 T HN 0.650 nan 8.240 nan 0.000 0.499 215 I N 0.977 121.597 120.570 0.084 0.000 2.447 215 I HA 0.674 4.844 4.170 -0.000 0.000 0.287 215 I C 0.022 176.248 176.117 0.180 0.000 1.023 215 I CA -0.775 60.591 61.300 0.110 0.000 1.083 215 I CB 1.973 40.082 38.000 0.181 0.000 1.245 215 I HN 1.109 nan 8.210 nan 0.000 0.434 216 G N 4.180 113.014 108.800 0.057 0.000 2.334 216 G HA2 0.467 4.427 3.960 -0.000 0.000 0.290 216 G HA3 0.467 4.427 3.960 -0.000 0.000 0.290 216 G C -0.277 174.636 174.900 0.021 0.000 1.310 216 G CA -0.551 44.574 45.100 0.041 0.000 1.308 216 G HN 0.792 nan 8.290 nan 0.000 0.612 217 A N 1.193 124.026 122.820 0.021 0.000 3.393 217 A HA 0.426 4.746 4.320 -0.000 0.000 0.287 217 A C 1.484 179.072 177.584 0.007 0.000 2.113 217 A CA 0.999 53.044 52.037 0.015 0.000 1.398 217 A CB -0.490 18.520 19.000 0.017 0.000 0.837 217 A HN 1.711 nan 8.150 nan 0.000 0.572 218 G N 0.590 109.391 108.800 0.001 0.000 4.144 218 G HA2 0.457 4.417 3.960 -0.000 0.000 0.297 218 G HA3 0.457 4.417 3.960 -0.000 0.000 0.297 218 G C -0.362 174.543 174.900 0.007 0.000 1.090 218 G CA -0.004 45.099 45.100 0.005 0.000 0.870 218 G HN 0.467 nan 8.290 nan 0.000 0.532 219 V N 0.573 120.498 119.914 0.018 0.000 2.540 219 V HA 0.420 4.540 4.120 -0.000 0.000 0.302 219 V C -1.228 174.933 176.094 0.112 0.000 1.035 219 V CA -1.182 61.115 62.300 -0.005 0.000 0.873 219 V CB 1.773 33.543 31.823 -0.087 0.000 0.992 219 V HN 0.359 nan 8.190 nan 0.000 0.428 220 Y N 3.851 124.148 120.300 -0.005 0.000 2.331 220 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 220 Y C 0.317 176.235 175.900 0.030 0.000 0.992 220 Y CA -0.280 57.826 58.100 0.010 0.000 1.121 220 Y CB 1.192 39.652 38.460 -0.000 0.000 1.184 220 Y HN 0.624 nan 8.280 nan 0.000 0.469 221 Q N 5.833 125.284 119.800 -0.582 0.000 2.230 221 Q HA 0.315 4.655 4.340 -0.000 0.000 0.253 221 Q C -1.178 174.194 176.000 -1.046 0.000 0.919 221 Q CA -0.828 54.656 55.803 -0.533 0.000 0.908 221 Q CB 1.719 30.312 28.738 -0.241 0.000 1.245 221 Q HN 0.574 nan 8.270 nan 0.000 0.437 222 K N 3.716 123.765 120.400 -0.584 0.000 2.613 222 K HA 0.351 4.671 4.320 -0.000 0.000 0.248 222 K C -1.347 175.158 176.600 -0.159 0.000 0.959 222 K CA -0.398 55.610 56.287 -0.465 0.000 0.855 222 K CB 0.944 33.227 32.500 -0.362 0.000 1.143 222 K HN 0.624 nan 8.250 nan 0.000 0.437 223 I N 5.175 125.694 120.570 -0.085 0.000 2.301 223 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 223 I C -0.181 175.985 176.117 0.081 0.000 1.046 223 I CA -0.669 60.658 61.300 0.046 0.000 1.282 223 I CB 0.340 38.359 38.000 0.031 0.000 1.409 223 I HN 0.532 nan 8.210 nan 0.000 0.484 224 F N 7.125 127.117 119.950 0.069 0.000 2.546 224 F HA 0.010 4.537 4.527 -0.000 0.000 0.388 224 F C 1.091 176.931 175.800 0.068 0.000 1.051 224 F CA 0.262 58.317 58.000 0.092 0.000 1.130 224 F CB 0.081 39.178 39.000 0.162 0.000 1.044 224 F HN 0.359 nan 8.300 nan 0.000 0.553 225 K N 6.005 126.491 120.400 0.143 0.000 2.258 225 K HA 0.068 4.388 4.320 -0.000 0.000 0.264 225 K C -1.583 175.093 176.600 0.125 0.000 1.007 225 K CA -1.304 55.045 56.287 0.103 0.000 0.941 225 K CB 0.274 32.801 32.500 0.045 0.000 0.966 225 K HN 0.244 nan 8.250 nan 0.000 0.480 226 P HA -0.319 nan 4.420 nan 0.000 0.212 226 P C 1.250 178.550 177.300 -0.000 0.000 1.128 226 P CA 1.538 64.693 63.100 0.092 0.000 0.961 226 P CB 0.147 31.901 31.700 0.090 0.000 0.782 227 Q N -0.179 119.588 119.800 -0.054 0.000 2.248 227 Q HA -0.232 4.108 4.340 -0.000 0.000 0.208 227 Q C 1.848 177.813 176.000 -0.058 0.000 0.984 227 Q CA 1.778 57.509 55.803 -0.120 0.000 0.875 227 Q CB -0.752 27.934 28.738 -0.086 0.000 0.910 227 Q HN 0.381 nan 8.270 nan 0.000 0.433 228 E N -0.637 119.586 120.200 0.037 0.000 2.268 228 E HA -0.116 4.233 4.350 -0.000 0.000 0.195 228 E C 1.739 178.438 176.600 0.166 0.000 0.995 228 E CA 0.969 57.450 56.400 0.135 0.000 0.836 228 E CB -0.024 29.797 29.700 0.201 0.000 0.763 228 E HN 0.506 nan 8.360 nan 0.000 0.491 229 I N 1.016 121.633 120.570 0.079 0.000 2.235 229 I HA -0.206 3.964 4.170 -0.000 0.000 0.241 229 I C 2.592 178.645 176.117 -0.107 0.000 1.085 229 I CA 0.788 62.046 61.300 -0.069 0.000 1.378 229 I CB -0.238 37.757 38.000 -0.008 0.000 1.076 229 I HN -0.014 nan 8.210 nan 0.000 0.415 230 K N 1.235 121.563 120.400 -0.120 0.000 2.044 230 K HA -0.257 4.063 4.320 -0.000 0.000 0.210 230 K C 1.691 178.226 176.600 -0.109 0.000 1.049 230 K CA 2.175 58.366 56.287 -0.159 0.000 0.927 230 K CB -0.117 32.141 32.500 -0.403 0.000 0.713 230 K HN 0.248 nan 8.250 nan 0.000 0.443 231 D N 0.840 121.185 120.400 -0.092 0.000 2.108 231 D HA -0.222 4.418 4.640 -0.000 0.000 0.190 231 D C 1.959 178.225 176.300 -0.056 0.000 0.995 231 D CA 1.324 55.291 54.000 -0.056 0.000 0.834 231 D CB -0.457 40.330 40.800 -0.022 0.000 0.967 231 D HN 0.217 nan 8.370 nan 0.000 0.446 232 I N 0.524 121.055 120.570 -0.065 0.000 2.300 232 I HA -0.262 3.908 4.170 -0.000 0.000 0.252 232 I C 2.182 178.217 176.117 -0.136 0.000 1.119 232 I CA 0.734 61.969 61.300 -0.108 0.000 1.384 232 I CB -0.069 37.799 38.000 -0.219 0.000 1.062 232 I HN -0.047 nan 8.210 nan 0.000 0.426 233 L N -0.660 120.479 121.223 -0.139 0.000 2.046 233 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 233 L C 2.427 179.259 176.870 -0.062 0.000 1.077 233 L CA 1.581 56.356 54.840 -0.107 0.000 0.747 233 L CB -0.563 41.450 42.059 -0.077 0.000 0.896 233 L HN 0.105 nan 8.230 nan 0.000 0.432 234 V N -0.416 119.469 119.914 -0.048 0.000 2.295 234 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 234 V C 2.618 178.694 176.094 -0.029 0.000 1.049 234 V CA 1.534 63.815 62.300 -0.031 0.000 1.024 234 V CB -0.800 31.007 31.823 -0.027 0.000 0.648 234 V HN 0.388 nan 8.190 nan 0.000 0.447 235 K N 1.141 121.523 120.400 -0.031 0.000 2.032 235 K HA -0.251 4.069 4.320 -0.000 0.000 0.218 235 K C 2.151 178.737 176.600 -0.022 0.000 1.054 235 K CA 2.444 58.717 56.287 -0.024 0.000 0.941 235 K CB -1.876 30.610 32.500 -0.023 0.000 0.720 235 K HN 0.703 nan 8.250 nan 0.000 0.449 236 T N -1.580 112.955 114.554 -0.031 0.000 2.996 236 T HA 0.027 4.377 4.350 -0.000 0.000 0.271 236 T C 1.320 176.008 174.700 -0.019 0.000 1.126 236 T CA 1.141 63.225 62.100 -0.026 0.000 1.103 236 T CB -0.499 68.348 68.868 -0.036 0.000 0.870 236 T HN 0.511 nan 8.240 nan 0.000 0.528 237 G N 0.718 109.507 108.800 -0.020 0.000 2.165 237 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.226 237 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.226 237 G C 0.517 175.409 174.900 -0.013 0.000 1.035 237 G CA 0.142 45.233 45.100 -0.014 0.000 0.744 237 G HN 0.564 nan 8.290 nan 0.000 0.501 238 I N 0.002 120.562 120.570 -0.017 0.000 2.867 238 I HA 0.066 4.236 4.170 -0.000 0.000 0.265 238 I C 1.587 177.699 176.117 -0.008 0.000 1.162 238 I CA 1.233 62.525 61.300 -0.014 0.000 1.471 238 I CB -0.350 37.638 38.000 -0.019 0.000 1.123 238 I HN 0.409 nan 8.210 nan 0.000 0.440 239 T N 0.000 114.548 114.554 -0.009 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 239 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658