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 1g65_1_B 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 0.000 174.998 174.900 0.163 0.000 0.946 4 G CA 0.000 45.154 45.100 0.090 0.000 0.502 5 S N -0.690 115.089 115.700 0.131 0.000 2.441 5 S HA 0.038 4.508 4.470 -0.000 0.000 0.224 5 S C 2.276 176.997 174.600 0.202 0.000 1.043 5 S CA 0.553 58.856 58.200 0.172 0.000 0.948 5 S CB -0.080 63.170 63.200 0.084 0.000 0.810 5 S HN 0.560 nan 8.310 nan 0.000 0.504 6 R N 1.572 122.133 120.500 0.103 0.000 2.153 6 R HA -0.131 4.209 4.340 -0.000 0.000 0.252 6 R C 2.392 178.707 176.300 0.026 0.000 1.158 6 R CA 1.429 57.563 56.100 0.057 0.000 0.975 6 R CB -0.354 29.960 30.300 0.023 0.000 0.871 6 R HN 0.283 nan 8.270 nan 0.000 0.450 7 R N 0.186 120.672 120.500 -0.023 0.000 2.153 7 R HA -0.215 4.125 4.340 -0.000 0.000 0.252 7 R C 0.717 176.732 176.300 -0.475 0.000 1.158 7 R CA 1.828 57.755 56.100 -0.288 0.000 0.975 7 R CB -0.100 29.929 30.300 -0.453 0.000 0.871 7 R HN 0.336 nan 8.270 nan 0.000 0.450 8 Y N -0.842 119.455 120.300 -0.004 0.000 2.607 8 Y HA 0.238 4.788 4.550 0.000 0.000 0.266 8 Y C -0.342 175.554 175.900 -0.007 0.000 1.178 8 Y CA -0.985 57.112 58.100 -0.006 0.000 1.226 8 Y CB 0.100 38.557 38.460 -0.004 0.000 1.144 8 Y HN -0.065 nan 8.280 nan 0.000 0.528 9 D N -0.348 120.104 120.400 0.086 0.000 2.295 9 D HA 0.159 4.799 4.640 -0.000 0.000 0.248 9 D C 0.695 177.006 176.300 0.017 0.000 1.154 9 D CA 0.110 54.142 54.000 0.054 0.000 0.857 9 D CB 1.440 42.265 40.800 0.042 0.000 1.117 9 D HN 0.013 nan 8.370 nan 0.000 0.468 10 S N 2.986 118.696 115.700 0.016 0.000 2.562 10 S HA 0.017 4.487 4.470 -0.000 0.000 0.221 10 S C 0.275 174.866 174.600 -0.015 0.000 0.975 10 S CA -0.210 57.987 58.200 -0.005 0.000 0.918 10 S CB -0.218 62.984 63.200 0.002 0.000 0.772 10 S HN 0.624 nan 8.310 nan 0.000 0.531 11 R N 1.260 121.758 120.500 -0.003 0.000 3.079 11 R HA -0.128 4.212 4.340 -0.000 0.000 0.254 11 R C 0.813 177.112 176.300 -0.002 0.000 0.900 11 R CA 0.706 56.806 56.100 -0.001 0.000 0.641 11 R CB -2.554 27.750 30.300 0.005 0.000 1.307 11 R HN 0.606 nan 8.270 nan 0.000 0.477 12 T N -3.923 110.626 114.554 -0.008 0.000 3.051 12 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 12 T C 1.332 176.013 174.700 -0.032 0.000 1.127 12 T CA 1.273 63.365 62.100 -0.013 0.000 1.107 12 T CB 0.048 68.907 68.868 -0.014 0.000 0.898 12 T HN 0.566 nan 8.240 nan 0.000 0.517 13 T N 0.320 114.845 114.554 -0.049 0.000 3.308 13 T HA 0.555 4.905 4.350 -0.000 0.000 0.270 13 T C 0.292 174.903 174.700 -0.148 0.000 0.992 13 T CA -1.016 61.016 62.100 -0.113 0.000 0.931 13 T CB -1.010 67.783 68.868 -0.125 0.000 1.142 13 T HN 0.687 nan 8.240 nan 0.000 0.525 14 I N -2.478 118.057 120.570 -0.058 0.000 2.822 14 I HA 0.833 5.003 4.170 -0.000 0.000 0.312 14 I C -0.851 175.221 176.117 -0.075 0.000 1.011 14 I CA -1.634 59.644 61.300 -0.036 0.000 1.105 14 I CB 1.157 39.221 38.000 0.108 0.000 1.291 14 I HN -0.156 nan 8.210 nan 0.000 0.474 15 F N 1.942 121.870 119.950 -0.037 0.000 2.379 15 F HA 0.425 4.952 4.527 0.000 0.000 0.332 15 F C 1.060 176.699 175.800 -0.269 0.000 1.096 15 F CA -0.296 57.602 58.000 -0.171 0.000 1.105 15 F CB 1.749 40.688 39.000 -0.101 0.000 1.189 15 F HN 0.679 nan 8.300 nan 0.000 0.515 16 S N 2.318 117.831 115.700 -0.311 0.000 2.655 16 S HA 0.368 4.838 4.470 -0.000 0.000 0.265 16 S C -2.082 172.460 174.600 -0.096 0.000 1.240 16 S CA -1.067 56.881 58.200 -0.420 0.000 0.986 16 S CB 1.085 63.914 63.200 -0.617 0.000 0.985 16 S HN 0.385 nan 8.310 nan 0.000 0.562 17 P HA 0.087 nan 4.420 nan 0.000 0.230 17 P C 0.345 177.609 177.300 -0.059 0.000 1.158 17 P CA 0.774 63.865 63.100 -0.016 0.000 0.769 17 P CB 0.004 31.717 31.700 0.022 0.000 0.807 18 E N -1.311 118.842 120.200 -0.078 0.000 2.479 18 E HA 0.274 4.624 4.350 -0.000 0.000 0.193 18 E C 1.118 177.639 176.600 -0.132 0.000 1.049 18 E CA 0.278 56.627 56.400 -0.086 0.000 0.870 18 E CB -0.686 28.979 29.700 -0.058 0.000 0.944 18 E HN 0.043 nan 8.360 nan 0.000 0.492 19 G N 1.509 110.194 108.800 -0.191 0.000 2.256 19 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.272 19 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.272 19 G C -0.120 174.724 174.900 -0.093 0.000 1.076 19 G CA 0.182 45.086 45.100 -0.327 0.000 0.882 19 G HN 0.150 nan 8.290 nan 0.000 0.497 20 R N -1.304 119.193 120.500 -0.006 0.000 2.750 20 R HA 0.639 4.979 4.340 -0.000 0.000 0.281 20 R C -0.044 176.219 176.300 -0.061 0.000 0.972 20 R CA -1.038 55.059 56.100 -0.004 0.000 0.912 20 R CB 1.392 31.637 30.300 -0.093 0.000 1.187 20 R HN 0.152 nan 8.270 nan 0.000 0.464 21 L N 3.802 124.980 121.223 -0.075 0.000 2.268 21 L HA 0.236 4.576 4.340 -0.000 0.000 0.289 21 L C 0.583 177.308 176.870 -0.242 0.000 1.064 21 L CA -0.336 54.390 54.840 -0.189 0.000 0.824 21 L CB 0.222 42.183 42.059 -0.164 0.000 1.202 21 L HN 0.676 nan 8.230 nan 0.000 0.433 22 Y N 1.037 121.175 120.300 -0.270 0.000 1.967 22 Y HA -0.365 4.185 4.550 -0.000 0.000 0.260 22 Y C 2.423 177.858 175.900 -0.776 0.000 1.181 22 Y CA 1.666 59.388 58.100 -0.630 0.000 1.097 22 Y CB -0.353 37.770 38.460 -0.562 0.000 0.934 22 Y HN 0.577 nan 8.280 nan 0.000 0.492 23 Q N -0.224 119.430 119.800 -0.243 0.000 2.197 23 Q HA -0.165 4.175 4.340 -0.000 0.000 0.207 23 Q C 2.484 178.442 176.000 -0.069 0.000 0.984 23 Q CA 1.630 57.357 55.803 -0.127 0.000 0.869 23 Q CB -0.813 27.900 28.738 -0.041 0.000 0.906 23 Q HN 0.442 nan 8.270 nan 0.000 0.426 24 V N 1.320 121.184 119.914 -0.082 0.000 2.307 24 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 24 V C 2.300 178.388 176.094 -0.011 0.000 1.045 24 V CA 1.580 63.862 62.300 -0.031 0.000 1.024 24 V CB -0.402 31.404 31.823 -0.028 0.000 0.651 24 V HN 0.275 nan 8.190 nan 0.000 0.449 25 E N -0.117 120.056 120.200 -0.046 0.000 2.049 25 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 25 E C 2.202 178.899 176.600 0.162 0.000 1.007 25 E CA 1.688 58.105 56.400 0.027 0.000 0.809 25 E CB -0.530 29.170 29.700 -0.001 0.000 0.749 25 E HN 0.672 nan 8.360 nan 0.000 0.450 26 Y N 0.377 120.701 120.300 0.040 0.000 2.333 26 Y HA -0.038 4.512 4.550 -0.000 0.000 0.290 26 Y C 2.336 178.230 175.900 -0.011 0.000 1.144 26 Y CA 0.376 58.490 58.100 0.022 0.000 1.228 26 Y CB -1.220 37.263 38.460 0.039 0.000 0.985 26 Y HN 0.023 nan 8.280 nan 0.000 0.542 27 A N -0.138 122.758 122.820 0.126 0.000 1.930 27 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 27 A C 2.313 179.899 177.584 0.004 0.000 1.176 27 A CA 0.761 52.827 52.037 0.048 0.000 0.632 27 A CB -0.978 18.038 19.000 0.026 0.000 0.819 27 A HN 0.407 nan 8.150 nan 0.000 0.445 28 L N -0.560 120.669 121.223 0.010 0.000 2.127 28 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 28 L C 2.599 179.428 176.870 -0.069 0.000 1.089 28 L CA 1.684 56.511 54.840 -0.021 0.000 0.757 28 L CB -0.284 41.777 42.059 0.003 0.000 0.899 28 L HN 0.500 nan 8.230 nan 0.000 0.434 29 E N -0.337 119.828 120.200 -0.058 0.000 2.028 29 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 29 E C 2.323 178.699 176.600 -0.372 0.000 0.988 29 E CA 1.609 57.911 56.400 -0.164 0.000 0.799 29 E CB -0.247 29.420 29.700 -0.055 0.000 0.755 29 E HN 0.195 nan 8.360 nan 0.000 0.447 30 S N -0.498 115.082 115.700 -0.200 0.000 2.372 30 S HA -0.195 4.275 4.470 -0.000 0.000 0.227 30 S C 1.976 176.455 174.600 -0.202 0.000 1.044 30 S CA 1.648 59.751 58.200 -0.162 0.000 1.050 30 S CB -0.498 62.682 63.200 -0.033 0.000 0.901 30 S HN 0.389 nan 8.310 nan 0.000 0.447 31 I N 1.697 122.172 120.570 -0.157 0.000 2.226 31 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 31 I C 2.570 178.602 176.117 -0.142 0.000 1.100 31 I CA 1.462 62.685 61.300 -0.127 0.000 1.374 31 I CB -0.563 37.373 38.000 -0.107 0.000 1.057 31 I HN 0.462 nan 8.210 nan 0.000 0.413 32 S N -0.236 115.338 115.700 -0.211 0.000 2.500 32 S HA -0.179 4.291 4.470 -0.000 0.000 0.239 32 S C 1.622 176.179 174.600 -0.071 0.000 0.989 32 S CA 0.907 59.014 58.200 -0.155 0.000 0.951 32 S CB -0.563 62.538 63.200 -0.166 0.000 0.759 32 S HN 0.480 nan 8.310 nan 0.000 0.523 33 H N 1.221 120.277 119.070 -0.024 0.000 2.553 33 H HA 0.567 5.123 4.556 -0.000 0.000 0.265 33 H C 1.078 176.390 175.328 -0.028 0.000 0.964 33 H CA -0.012 56.022 56.048 -0.024 0.000 1.156 33 H CB -0.566 29.184 29.762 -0.021 0.000 1.411 33 H HN 0.593 nan 8.280 nan 0.000 0.558 34 A N 0.733 123.584 122.820 0.053 0.000 2.286 34 A HA 0.529 4.849 4.320 -0.000 0.000 0.286 34 A C 1.056 178.637 177.584 -0.004 0.000 1.097 34 A CA 0.007 52.052 52.037 0.013 0.000 0.821 34 A CB 0.097 19.083 19.000 -0.023 0.000 1.076 34 A HN 0.331 nan 8.150 nan 0.000 0.490 35 G N 0.627 109.422 108.800 -0.008 0.000 2.464 35 G HA2 0.377 4.337 3.960 -0.000 0.000 0.231 35 G HA3 0.377 4.337 3.960 -0.000 0.000 0.231 35 G C 0.223 175.105 174.900 -0.029 0.000 1.267 35 G CA 0.350 45.441 45.100 -0.015 0.000 0.863 35 G HN 0.804 nan 8.290 nan 0.000 0.559 36 T N 0.904 115.439 114.554 -0.030 0.000 2.869 36 T HA 0.533 4.883 4.350 -0.000 0.000 0.295 36 T C 0.492 175.160 174.700 -0.053 0.000 0.987 36 T CA 0.356 62.429 62.100 -0.046 0.000 1.109 36 T CB 1.484 70.327 68.868 -0.042 0.000 0.932 36 T HN 0.914 nan 8.240 nan 0.000 0.518 37 A N 3.421 126.197 122.820 -0.074 0.000 2.365 37 A HA 0.856 5.176 4.320 -0.000 0.000 0.318 37 A C -0.673 176.846 177.584 -0.109 0.000 1.091 37 A CA -0.814 51.172 52.037 -0.085 0.000 0.763 37 A CB 0.862 19.814 19.000 -0.080 0.000 1.248 37 A HN 0.848 nan 8.150 nan 0.000 0.442 38 I N 0.865 121.359 120.570 -0.128 0.000 2.686 38 I HA 0.604 4.774 4.170 -0.000 0.000 0.295 38 I C 0.272 176.294 176.117 -0.157 0.000 1.114 38 I CA -0.565 60.651 61.300 -0.141 0.000 1.038 38 I CB 2.789 40.716 38.000 -0.123 0.000 1.238 38 I HN 0.777 nan 8.210 nan 0.000 0.420 39 G N 6.400 115.118 108.800 -0.136 0.000 2.666 39 G HA2 0.776 4.736 3.960 -0.000 0.000 0.303 39 G HA3 0.776 4.736 3.960 -0.000 0.000 0.303 39 G C -1.215 173.634 174.900 -0.085 0.000 1.412 39 G CA -0.306 44.732 45.100 -0.103 0.000 0.979 39 G HN 0.424 nan 8.290 nan 0.000 0.507 40 I N 2.974 123.508 120.570 -0.059 0.000 2.466 40 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 40 I C -0.235 175.902 176.117 0.033 0.000 1.026 40 I CA -0.770 60.525 61.300 -0.008 0.000 1.078 40 I CB 2.348 40.371 38.000 0.039 0.000 1.249 40 I HN 0.218 nan 8.210 nan 0.000 0.429 41 M N 6.239 125.881 119.600 0.070 0.000 2.080 41 M HA 0.595 5.075 4.480 -0.000 0.000 0.350 41 M C -0.434 175.947 176.300 0.134 0.000 1.173 41 M CA -0.104 55.244 55.300 0.080 0.000 1.052 41 M CB 1.169 33.820 32.600 0.084 0.000 1.577 41 M HN 0.785 nan 8.290 nan 0.000 0.455 42 A N 3.501 126.321 122.820 0.000 0.000 2.580 42 A HA 0.623 4.943 4.320 -0.000 0.000 0.275 42 A C 0.814 178.366 177.584 -0.054 0.000 1.321 42 A CA 0.113 52.137 52.037 -0.021 0.000 0.924 42 A CB 0.255 19.211 19.000 -0.073 0.000 1.512 42 A HN 0.864 nan 8.150 nan 0.000 0.492 43 S N -0.848 114.830 115.700 -0.037 0.000 2.556 43 S HA 0.100 4.570 4.470 -0.000 0.000 0.216 43 S C -0.015 174.609 174.600 0.039 0.000 0.970 43 S CA 0.748 58.969 58.200 0.034 0.000 0.912 43 S CB -0.090 63.135 63.200 0.041 0.000 0.790 43 S HN 0.738 nan 8.310 nan 0.000 0.504 44 D N -1.051 119.273 120.400 -0.126 0.000 2.783 44 D HA 0.359 4.999 4.640 -0.000 0.000 0.306 44 D C 0.369 176.465 176.300 -0.339 0.000 1.633 44 D CA 0.003 53.954 54.000 -0.082 0.000 0.796 44 D CB 0.275 41.093 40.800 0.029 0.000 1.230 44 D HN 0.466 nan 8.370 nan 0.000 0.441 45 G N -0.083 108.213 108.800 -0.840 0.000 2.316 45 G HA2 0.459 4.419 3.960 -0.000 0.000 0.296 45 G HA3 0.459 4.419 3.960 -0.000 0.000 0.296 45 G C -2.048 172.554 174.900 -0.497 0.000 1.399 45 G CA -0.878 43.847 45.100 -0.624 0.000 0.833 45 G HN 0.093 nan 8.290 nan 0.000 0.565 46 I N -0.330 120.125 120.570 -0.191 0.000 2.722 46 I HA 0.542 4.712 4.170 -0.000 0.000 0.295 46 I C -0.648 175.453 176.117 -0.026 0.000 1.161 46 I CA -1.158 60.105 61.300 -0.061 0.000 1.032 46 I CB 2.536 40.571 38.000 0.059 0.000 1.244 46 I HN 0.349 nan 8.210 nan 0.000 0.421 47 V N 6.063 125.948 119.914 -0.049 0.000 2.604 47 V HA 0.552 4.672 4.120 -0.000 0.000 0.305 47 V C -0.433 175.545 176.094 -0.193 0.000 1.043 47 V CA -0.579 61.646 62.300 -0.125 0.000 0.888 47 V CB 2.296 34.035 31.823 -0.140 0.000 0.995 47 V HN 0.439 nan 8.190 nan 0.000 0.429 48 L N 3.615 124.664 121.223 -0.289 0.000 2.385 48 L HA 0.933 5.273 4.340 -0.000 0.000 0.273 48 L C -0.195 176.347 176.870 -0.546 0.000 0.990 48 L CA -0.514 54.158 54.840 -0.281 0.000 0.821 48 L CB 2.032 44.009 42.059 -0.138 0.000 1.279 48 L HN 0.799 nan 8.230 nan 0.000 0.412 49 A N 2.731 125.253 122.820 -0.496 0.000 2.515 49 A HA 0.972 5.292 4.320 -0.000 0.000 0.298 49 A C -1.305 176.154 177.584 -0.209 0.000 1.059 49 A CA -0.380 51.312 52.037 -0.575 0.000 0.698 49 A CB 2.056 20.615 19.000 -0.735 0.000 1.289 49 A HN 0.769 nan 8.150 nan 0.000 0.404 50 A N 0.891 123.660 122.820 -0.085 0.000 2.515 50 A HA 0.732 5.052 4.320 -0.000 0.000 0.298 50 A C -0.824 176.764 177.584 0.006 0.000 1.059 50 A CA -0.387 51.626 52.037 -0.039 0.000 0.698 50 A CB 1.246 20.222 19.000 -0.039 0.000 1.289 50 A HN 0.875 nan 8.150 nan 0.000 0.404 51 E N 1.594 121.792 120.200 -0.003 0.000 2.174 51 E HA 0.417 4.767 4.350 -0.000 0.000 0.282 51 E C -0.421 176.175 176.600 -0.007 0.000 0.992 51 E CA -0.547 55.854 56.400 0.001 0.000 0.803 51 E CB 0.684 30.381 29.700 -0.005 0.000 1.090 51 E HN 0.581 nan 8.360 nan 0.000 0.396 52 R N 3.194 123.689 120.500 -0.008 0.000 2.441 52 R HA 0.223 4.563 4.340 -0.000 0.000 0.284 52 R C -0.023 176.268 176.300 -0.014 0.000 1.070 52 R CA -0.206 55.888 56.100 -0.011 0.000 1.047 52 R CB 1.036 31.326 30.300 -0.016 0.000 1.016 52 R HN 0.345 nan 8.270 nan 0.000 0.477 53 K N 1.782 122.176 120.400 -0.010 0.000 2.156 53 K HA 0.309 4.628 4.320 -0.000 0.000 0.254 53 K C -0.962 175.632 176.600 -0.009 0.000 0.950 53 K CA -0.645 55.636 56.287 -0.009 0.000 0.849 53 K CB 1.262 33.760 32.500 -0.002 0.000 1.100 53 K HN 0.305 nan 8.250 nan 0.000 0.434 54 V N 2.302 122.208 119.914 -0.013 0.000 3.765 54 V HA -0.226 3.894 4.120 -0.000 0.000 0.447 54 V C -0.566 175.517 176.094 -0.018 0.000 0.680 54 V CA 1.075 63.367 62.300 -0.013 0.000 1.894 54 V CB -1.888 29.931 31.823 -0.006 0.000 2.321 54 V HN 1.087 nan 8.190 nan 0.000 0.492 55 T N 1.328 115.867 114.554 -0.024 0.000 2.858 55 T HA 0.955 5.304 4.350 -0.000 0.000 0.285 55 T C -0.224 174.458 174.700 -0.030 0.000 1.052 55 T CA -0.239 61.841 62.100 -0.032 0.000 1.009 55 T CB 2.410 71.250 68.868 -0.047 0.000 1.241 55 T HN 1.741 nan 8.240 nan 0.000 0.542 56 S N -1.668 114.011 115.700 -0.035 0.000 2.688 56 S HA 0.344 4.814 4.470 -0.000 0.000 0.269 56 S C 0.664 175.245 174.600 -0.033 0.000 1.060 56 S CA -0.121 58.062 58.200 -0.029 0.000 0.844 56 S CB 0.622 63.811 63.200 -0.018 0.000 1.095 56 S HN 0.778 nan 8.310 nan 0.000 0.466 57 T N 2.322 116.862 114.554 -0.025 0.000 2.821 57 T HA -0.007 4.342 4.350 -0.000 0.000 0.267 57 T C 1.568 176.261 174.700 -0.012 0.000 1.046 57 T CA 1.273 63.360 62.100 -0.020 0.000 1.139 57 T CB -0.267 68.594 68.868 -0.012 0.000 0.871 57 T HN 0.368 nan 8.240 nan 0.000 0.454 58 L N 0.237 121.455 121.223 -0.009 0.000 2.313 58 L HA 0.312 4.652 4.340 -0.000 0.000 0.214 58 L C 0.693 177.562 176.870 -0.001 0.000 1.119 58 L CA 0.328 55.166 54.840 -0.002 0.000 0.809 58 L CB -1.044 41.014 42.059 -0.001 0.000 0.933 58 L HN 0.260 nan 8.230 nan 0.000 0.449 59 L N 0.500 121.719 121.223 -0.007 0.000 2.490 59 L HA 0.047 4.387 4.340 -0.000 0.000 0.274 59 L C 0.437 177.307 176.870 0.000 0.000 1.201 59 L CA 0.200 55.037 54.840 -0.005 0.000 0.869 59 L CB 0.237 42.289 42.059 -0.012 0.000 1.123 59 L HN 0.105 nan 8.230 nan 0.000 0.484 60 E N 3.116 123.321 120.200 0.008 0.000 1.996 60 E HA 0.071 4.421 4.350 -0.000 0.000 0.280 60 E C 0.430 177.041 176.600 0.019 0.000 1.092 60 E CA 0.272 56.682 56.400 0.017 0.000 0.862 60 E CB 0.620 30.332 29.700 0.019 0.000 1.066 60 E HN 0.648 nan 8.360 nan 0.000 0.396 61 Q N 2.935 122.750 119.800 0.025 0.000 2.311 61 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 61 Q C 0.024 176.053 176.000 0.049 0.000 0.954 61 Q CA 0.720 56.541 55.803 0.030 0.000 0.885 61 Q CB 0.353 29.108 28.738 0.028 0.000 0.963 61 Q HN 0.602 nan 8.270 nan 0.000 0.471 62 D N 0.854 121.287 120.400 0.055 0.000 2.429 62 D HA -0.051 4.589 4.640 -0.000 0.000 0.237 62 D C 0.093 176.414 176.300 0.036 0.000 1.045 62 D CA 0.598 54.630 54.000 0.052 0.000 0.974 62 D CB -0.303 40.524 40.800 0.045 0.000 0.871 62 D HN 0.063 nan 8.370 nan 0.000 0.525 63 S N -1.924 113.781 115.700 0.009 0.000 3.114 63 S HA -0.126 4.344 4.470 -0.000 0.000 0.851 63 S C -0.531 174.047 174.600 -0.037 0.000 1.015 63 S CA 0.013 58.210 58.200 -0.005 0.000 1.274 63 S CB -0.662 62.540 63.200 0.002 0.000 0.901 63 S HN 0.127 nan 8.310 nan 0.000 0.248 64 T N 3.028 117.535 114.554 -0.079 0.000 3.523 64 T HA 0.285 4.635 4.350 -0.000 0.000 0.265 64 T C 0.477 175.007 174.700 -0.283 0.000 0.986 64 T CA 0.066 62.042 62.100 -0.207 0.000 1.616 64 T CB 0.454 69.162 68.868 -0.266 0.000 0.803 64 T HN 0.736 nan 8.240 nan 0.000 0.603 65 E N 0.738 120.862 120.200 -0.125 0.000 2.479 65 E HA 0.226 4.575 4.350 -0.000 0.000 0.193 65 E C 1.212 177.851 176.600 0.065 0.000 1.049 65 E CA 0.079 56.483 56.400 0.007 0.000 0.870 65 E CB 0.294 30.019 29.700 0.042 0.000 0.944 65 E HN 0.329 nan 8.360 nan 0.000 0.492 66 K N -0.365 119.996 120.400 -0.065 0.000 2.574 66 K HA 0.207 4.527 4.320 -0.000 0.000 0.215 66 K C -0.596 176.026 176.600 0.036 0.000 1.485 66 K CA -0.309 56.007 56.287 0.048 0.000 1.006 66 K CB 0.979 33.486 32.500 0.010 0.000 1.254 66 K HN -0.009 nan 8.250 nan 0.000 0.580 67 L N 1.822 122.942 121.223 -0.172 0.000 2.298 67 L HA 0.409 4.749 4.340 -0.000 0.000 0.284 67 L C -1.139 175.579 176.870 -0.254 0.000 1.013 67 L CA -0.556 54.224 54.840 -0.099 0.000 0.824 67 L CB 0.492 42.507 42.059 -0.075 0.000 1.221 67 L HN 0.006 nan 8.230 nan 0.000 0.418 68 Y N 1.744 122.067 120.300 0.037 0.000 2.485 68 Y HA 0.478 5.028 4.550 -0.000 0.000 0.345 68 Y C 0.215 176.136 175.900 0.035 0.000 0.998 68 Y CA -0.912 57.211 58.100 0.038 0.000 1.059 68 Y CB 2.073 40.558 38.460 0.043 0.000 1.234 68 Y HN 0.357 nan 8.280 nan 0.000 0.461 69 K N 2.566 123.081 120.400 0.192 0.000 2.248 69 K HA 0.333 4.653 4.320 -0.000 0.000 0.281 69 K C 0.108 176.780 176.600 0.120 0.000 1.054 69 K CA -0.126 56.236 56.287 0.125 0.000 0.903 69 K CB 0.489 33.045 32.500 0.094 0.000 1.077 69 K HN 0.817 nan 8.250 nan 0.000 0.474 70 L N 3.083 124.362 121.223 0.094 0.000 2.249 70 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 70 L C 0.835 177.739 176.870 0.057 0.000 1.090 70 L CA 0.425 55.302 54.840 0.061 0.000 0.802 70 L CB -0.158 41.928 42.059 0.044 0.000 0.947 70 L HN 0.821 nan 8.230 nan 0.000 0.453 71 N N -2.230 116.511 118.700 0.067 0.000 3.355 71 N HA -0.063 4.677 4.740 -0.000 0.000 0.238 71 N C -0.751 174.805 175.510 0.076 0.000 1.466 71 N CA -0.440 52.650 53.050 0.066 0.000 0.882 71 N CB 0.649 39.171 38.487 0.057 0.000 1.406 71 N HN -0.244 nan 8.380 nan 0.000 0.500 72 D N 0.304 120.751 120.400 0.078 0.000 2.311 72 D HA -0.078 4.562 4.640 -0.000 0.000 0.212 72 D C 0.433 176.793 176.300 0.099 0.000 0.972 72 D CA 1.354 55.407 54.000 0.088 0.000 0.887 72 D CB 0.282 41.134 40.800 0.086 0.000 0.915 72 D HN 0.434 nan 8.370 nan 0.000 0.497 73 K N -0.459 120.003 120.400 0.103 0.000 2.413 73 K HA 0.310 4.630 4.320 -0.000 0.000 0.204 73 K C 0.216 176.900 176.600 0.139 0.000 1.041 73 K CA 0.018 56.385 56.287 0.133 0.000 1.082 73 K CB 1.791 34.382 32.500 0.152 0.000 0.871 73 K HN 0.019 nan 8.250 nan 0.000 0.535 74 I N 0.510 121.148 120.570 0.114 0.000 2.752 74 I HA 0.461 4.631 4.170 -0.000 0.000 0.295 74 I C -1.293 174.895 176.117 0.118 0.000 1.219 74 I CA -1.017 60.355 61.300 0.120 0.000 1.030 74 I CB 2.305 40.354 38.000 0.082 0.000 1.259 74 I HN -0.107 nan 8.210 nan 0.000 0.423 75 A N 4.341 127.245 122.820 0.140 0.000 2.594 75 A HA 0.941 5.261 4.320 -0.000 0.000 0.291 75 A C -1.308 176.356 177.584 0.133 0.000 1.105 75 A CA -0.649 51.463 52.037 0.126 0.000 0.694 75 A CB 2.156 21.217 19.000 0.102 0.000 1.291 75 A HN 0.726 nan 8.150 nan 0.000 0.410 76 V N -2.490 117.489 119.914 0.108 0.000 3.007 76 V HA 0.973 5.093 4.120 -0.000 0.000 0.311 76 V C -0.140 176.026 176.094 0.120 0.000 1.120 76 V CA -0.360 61.969 62.300 0.048 0.000 0.980 76 V CB 1.284 33.058 31.823 -0.081 0.000 1.033 76 V HN 2.149 nan 8.190 nan 0.000 0.429 77 A N 2.894 125.759 122.820 0.076 0.000 2.330 77 A HA 0.913 5.233 4.320 -0.000 0.000 0.327 77 A C -0.556 177.069 177.584 0.068 0.000 1.155 77 A CA -0.693 51.382 52.037 0.064 0.000 0.803 77 A CB 1.603 20.595 19.000 -0.014 0.000 1.208 77 A HN 1.326 nan 8.150 nan 0.000 0.477 78 V N 0.629 120.578 119.914 0.058 0.000 2.769 78 V HA 0.827 4.946 4.120 -0.000 0.000 0.312 78 V C 0.307 176.326 176.094 -0.126 0.000 1.058 78 V CA -0.119 62.127 62.300 -0.091 0.000 0.952 78 V CB 1.799 33.602 31.823 -0.032 0.000 1.019 78 V HN 1.359 nan 8.190 nan 0.000 0.445 79 A N 2.113 124.800 122.820 -0.222 0.000 2.446 79 A HA 0.926 5.246 4.320 -0.000 0.000 0.282 79 A C -0.031 177.446 177.584 -0.178 0.000 1.102 79 A CA 0.257 52.201 52.037 -0.154 0.000 0.737 79 A CB 1.124 20.040 19.000 -0.140 0.000 1.212 79 A HN 1.871 nan 8.150 nan 0.000 0.434 80 G N 0.644 109.372 108.800 -0.121 0.000 2.320 80 G HA2 0.362 4.322 3.960 -0.000 0.000 0.274 80 G HA3 0.362 4.322 3.960 -0.000 0.000 0.274 80 G C -1.238 173.621 174.900 -0.069 0.000 1.324 80 G CA -1.040 43.997 45.100 -0.104 0.000 0.957 80 G HN 0.897 nan 8.290 nan 0.000 0.481 81 L N 2.180 123.371 121.223 -0.052 0.000 2.615 81 L HA 0.148 4.488 4.340 -0.000 0.000 0.271 81 L C 2.279 179.131 176.870 -0.032 0.000 1.183 81 L CA 1.346 56.173 54.840 -0.023 0.000 0.933 81 L CB -0.382 41.675 42.059 -0.002 0.000 1.199 81 L HN 0.829 nan 8.230 nan 0.000 0.487 82 T N 1.173 115.722 114.554 -0.007 0.000 2.833 82 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 82 T C 1.841 176.537 174.700 -0.007 0.000 1.054 82 T CA 1.282 63.387 62.100 0.008 0.000 1.135 82 T CB 0.173 69.074 68.868 0.055 0.000 0.869 82 T HN 0.703 nan 8.240 nan 0.000 0.466 83 A N 2.163 124.986 122.820 0.005 0.000 1.872 83 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 83 A C 2.114 179.703 177.584 0.008 0.000 1.187 83 A CA 1.434 53.477 52.037 0.010 0.000 0.614 83 A CB -0.737 18.278 19.000 0.025 0.000 0.826 83 A HN 0.325 nan 8.150 nan 0.000 0.442 84 D N 0.306 120.726 120.400 0.033 0.000 2.133 84 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 84 D C 2.180 178.451 176.300 -0.049 0.000 0.997 84 D CA 1.616 55.678 54.000 0.102 0.000 0.840 84 D CB -0.333 40.563 40.800 0.160 0.000 0.947 84 D HN 0.424 nan 8.370 nan 0.000 0.452 85 A N 1.055 123.818 122.820 -0.094 0.000 1.851 85 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 85 A C 2.051 179.555 177.584 -0.134 0.000 1.195 85 A CA 1.651 53.612 52.037 -0.127 0.000 0.622 85 A CB -0.615 18.286 19.000 -0.166 0.000 0.831 85 A HN 0.179 nan 8.150 nan 0.000 0.444 86 E N -0.329 119.771 120.200 -0.168 0.000 2.114 86 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 86 E C 2.008 178.532 176.600 -0.126 0.000 1.008 86 E CA 1.438 57.728 56.400 -0.184 0.000 0.810 86 E CB -0.442 29.190 29.700 -0.113 0.000 0.739 86 E HN 0.561 nan 8.360 nan 0.000 0.456 87 I N 1.168 121.681 120.570 -0.095 0.000 2.118 87 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 87 I C 2.577 178.598 176.117 -0.159 0.000 1.070 87 I CA 1.393 62.641 61.300 -0.087 0.000 1.327 87 I CB -1.271 36.706 38.000 -0.038 0.000 1.034 87 I HN 0.154 nan 8.210 nan 0.000 0.405 88 L N -0.051 121.012 121.223 -0.265 0.000 2.046 88 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 88 L C 2.629 179.389 176.870 -0.182 0.000 1.077 88 L CA 1.216 55.898 54.840 -0.262 0.000 0.747 88 L CB -0.457 41.468 42.059 -0.223 0.000 0.896 88 L HN 0.162 nan 8.230 nan 0.000 0.432 89 I N 0.051 120.525 120.570 -0.160 0.000 2.226 89 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 89 I C 2.294 178.343 176.117 -0.113 0.000 1.100 89 I CA 1.425 62.619 61.300 -0.176 0.000 1.374 89 I CB -0.378 37.479 38.000 -0.238 0.000 1.057 89 I HN 0.353 nan 8.210 nan 0.000 0.413 90 N N 0.606 119.252 118.700 -0.089 0.000 2.120 90 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 90 N C 1.944 177.437 175.510 -0.028 0.000 1.024 90 N CA 2.232 55.257 53.050 -0.042 0.000 0.852 90 N CB -0.198 38.274 38.487 -0.024 0.000 1.003 90 N HN 0.418 nan 8.380 nan 0.000 0.424 91 T N -2.326 112.204 114.554 -0.040 0.000 2.867 91 T HA 0.026 4.376 4.350 -0.000 0.000 0.268 91 T C 1.877 176.569 174.700 -0.012 0.000 1.057 91 T CA 1.262 63.355 62.100 -0.013 0.000 1.136 91 T CB -0.560 68.301 68.868 -0.011 0.000 0.874 91 T HN 0.188 nan 8.240 nan 0.000 0.466 92 A N 1.558 124.340 122.820 -0.064 0.000 1.969 92 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 92 A C 2.585 180.165 177.584 -0.008 0.000 1.169 92 A CA 1.224 53.221 52.037 -0.067 0.000 0.635 92 A CB -0.644 18.269 19.000 -0.146 0.000 0.810 92 A HN 0.558 nan 8.150 nan 0.000 0.445 93 R N -0.554 119.942 120.500 -0.007 0.000 2.096 93 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 93 R C 1.929 178.253 176.300 0.040 0.000 1.127 93 R CA 1.548 57.659 56.100 0.019 0.000 0.968 93 R CB -0.398 29.912 30.300 0.017 0.000 0.861 93 R HN 0.586 nan 8.270 nan 0.000 0.440 94 I N -1.003 119.593 120.570 0.043 0.000 2.163 94 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 94 I C 2.304 178.463 176.117 0.070 0.000 1.081 94 I CA 1.503 62.832 61.300 0.048 0.000 1.353 94 I CB -0.430 37.596 38.000 0.044 0.000 1.054 94 I HN 0.240 nan 8.210 nan 0.000 0.407 95 H N 1.018 120.093 119.070 0.008 0.000 2.426 95 H HA -0.212 4.344 4.556 -0.000 0.000 0.298 95 H C 2.137 177.495 175.328 0.050 0.000 1.107 95 H CA 1.752 57.815 56.048 0.024 0.000 1.298 95 H CB 0.099 29.855 29.762 -0.009 0.000 1.377 95 H HN 0.369 nan 8.280 nan 0.000 0.519 96 A N 0.189 123.089 122.820 0.134 0.000 1.877 96 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 96 A C 2.264 179.902 177.584 0.089 0.000 1.186 96 A CA 1.607 53.704 52.037 0.100 0.000 0.620 96 A CB -0.326 18.713 19.000 0.064 0.000 0.822 96 A HN 0.480 nan 8.150 nan 0.000 0.443 97 Q N -0.044 119.789 119.800 0.056 0.000 2.167 97 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 97 Q C 1.704 177.714 176.000 0.016 0.000 0.970 97 Q CA 1.318 57.146 55.803 0.041 0.000 0.855 97 Q CB -0.550 28.205 28.738 0.029 0.000 0.911 97 Q HN 0.651 nan 8.270 nan 0.000 0.438 98 N N 0.231 118.917 118.700 -0.024 0.000 2.084 98 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 98 N C 1.579 177.056 175.510 -0.055 0.000 1.030 98 N CA 0.957 53.962 53.050 -0.075 0.000 0.849 98 N CB -0.577 37.818 38.487 -0.154 0.000 1.012 98 N HN 0.290 nan 8.380 nan 0.000 0.423 99 Y N 0.930 121.146 120.300 -0.140 0.000 2.165 99 Y HA -0.178 4.371 4.550 -0.000 0.000 0.286 99 Y C 2.179 178.137 175.900 0.097 0.000 1.155 99 Y CA 1.112 59.228 58.100 0.026 0.000 1.164 99 Y CB -0.393 38.074 38.460 0.012 0.000 0.978 99 Y HN 0.024 nan 8.280 nan 0.000 0.513 100 L N 1.147 122.478 121.223 0.180 0.000 1.989 100 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 100 L C 2.455 179.326 176.870 0.002 0.000 1.071 100 L CA 2.392 57.299 54.840 0.111 0.000 0.749 100 L CB -1.141 40.974 42.059 0.095 0.000 0.890 100 L HN 0.262 nan 8.230 nan 0.000 0.431 101 K N -1.555 118.826 120.400 -0.031 0.000 2.044 101 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 101 K C 1.816 178.322 176.600 -0.156 0.000 1.049 101 K CA 2.161 58.403 56.287 -0.075 0.000 0.927 101 K CB -0.251 32.207 32.500 -0.070 0.000 0.713 101 K HN 0.459 nan 8.250 nan 0.000 0.443 102 T N -0.602 113.802 114.554 -0.250 0.000 2.821 102 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 102 T C 0.991 175.297 174.700 -0.657 0.000 1.046 102 T CA 1.371 63.176 62.100 -0.491 0.000 1.139 102 T CB -0.175 68.291 68.868 -0.671 0.000 0.871 102 T HN 0.307 nan 8.240 nan 0.000 0.454 103 Y N 0.127 120.240 120.300 -0.311 0.000 2.445 103 Y HA 0.400 4.950 4.550 -0.000 0.000 0.247 103 Y C 1.113 176.922 175.900 -0.153 0.000 1.129 103 Y CA -0.963 56.967 58.100 -0.283 0.000 1.251 103 Y CB 0.083 38.233 38.460 -0.515 0.000 1.176 103 Y HN 0.045 nan 8.280 nan 0.000 0.522 104 N N 1.804 120.502 118.700 -0.003 0.000 2.725 104 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 104 N C -0.744 174.804 175.510 0.064 0.000 1.103 104 N CA 1.154 54.218 53.050 0.023 0.000 0.707 104 N CB -0.821 37.667 38.487 0.001 0.000 1.043 104 N HN 0.561 nan 8.380 nan 0.000 0.553 105 E N -0.300 119.967 120.200 0.112 0.000 2.356 105 E HA 0.246 4.596 4.350 -0.000 0.000 0.275 105 E C -1.160 175.572 176.600 0.220 0.000 0.904 105 E CA -0.789 55.698 56.400 0.145 0.000 0.757 105 E CB 1.445 31.238 29.700 0.155 0.000 1.232 105 E HN 0.039 nan 8.360 nan 0.000 0.442 106 D N 1.600 122.098 120.400 0.164 0.000 2.399 106 D HA 0.086 4.726 4.640 -0.000 0.000 0.241 106 D C -0.010 176.370 176.300 0.134 0.000 1.133 106 D CA 0.226 54.315 54.000 0.148 0.000 0.890 106 D CB 0.902 41.759 40.800 0.095 0.000 1.201 106 D HN 0.349 nan 8.370 nan 0.000 0.432 107 I N 2.095 122.686 120.570 0.034 0.000 2.588 107 I HA 0.079 4.249 4.170 -0.000 0.000 0.283 107 I C -2.180 173.746 176.117 -0.319 0.000 1.119 107 I CA -1.603 59.474 61.300 -0.373 0.000 1.419 107 I CB 0.945 38.721 38.000 -0.375 0.000 1.394 107 I HN 0.014 nan 8.210 nan 0.000 0.562 108 P HA 0.024 nan 4.420 nan 0.000 0.271 108 P C 0.860 178.009 177.300 -0.250 0.000 1.220 108 P CA -0.266 62.675 63.100 -0.263 0.000 0.768 108 P CB 1.003 32.544 31.700 -0.265 0.000 0.848 109 V N 3.568 123.388 119.914 -0.156 0.000 2.277 109 V HA -0.310 3.810 4.120 -0.000 0.000 0.253 109 V C 2.155 178.011 176.094 -0.396 0.000 1.067 109 V CA 2.300 64.490 62.300 -0.183 0.000 1.047 109 V CB -0.952 30.869 31.823 -0.004 0.000 0.649 109 V HN 0.721 nan 8.190 nan 0.000 0.447 110 E N -0.195 119.796 120.200 -0.348 0.000 2.110 110 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 110 E C 2.196 178.497 176.600 -0.499 0.000 0.988 110 E CA 1.467 57.543 56.400 -0.540 0.000 0.804 110 E CB -0.123 29.458 29.700 -0.198 0.000 0.745 110 E HN 0.659 nan 8.360 nan 0.000 0.458 111 I N 1.071 121.419 120.570 -0.370 0.000 2.226 111 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 111 I C 2.694 178.559 176.117 -0.421 0.000 1.100 111 I CA 0.728 61.819 61.300 -0.349 0.000 1.374 111 I CB -0.346 37.445 38.000 -0.349 0.000 1.057 111 I HN 0.263 nan 8.210 nan 0.000 0.413 112 L N 0.586 121.553 121.223 -0.427 0.000 1.989 112 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 112 L C 2.639 179.153 176.870 -0.594 0.000 1.071 112 L CA 1.484 56.072 54.840 -0.421 0.000 0.749 112 L CB -0.146 41.715 42.059 -0.330 0.000 0.890 112 L HN -0.019 nan 8.230 nan 0.000 0.431 113 V N 0.135 119.556 119.914 -0.821 0.000 2.231 113 V HA -0.376 3.744 4.120 -0.000 0.000 0.248 113 V C 2.728 178.267 176.094 -0.926 0.000 1.054 113 V CA 2.414 64.046 62.300 -1.113 0.000 1.015 113 V CB -0.825 30.166 31.823 -1.386 0.000 0.638 113 V HN 0.542 nan 8.190 nan 0.000 0.444 114 R N -0.206 119.721 120.500 -0.955 0.000 2.103 114 R HA -0.263 4.077 4.340 -0.000 0.000 0.242 114 R C 2.445 178.471 176.300 -0.457 0.000 1.142 114 R CA 2.185 57.803 56.100 -0.802 0.000 0.960 114 R CB -0.261 29.747 30.300 -0.487 0.000 0.858 114 R HN 0.347 nan 8.270 nan 0.000 0.439 115 R N 0.863 121.092 120.500 -0.451 0.000 2.070 115 R HA -0.062 4.278 4.340 -0.000 0.000 0.233 115 R C 2.297 178.427 176.300 -0.283 0.000 1.137 115 R CA 1.535 57.402 56.100 -0.389 0.000 0.945 115 R CB -0.895 29.001 30.300 -0.673 0.000 0.845 115 R HN 0.313 nan 8.270 nan 0.000 0.430 116 L N -0.107 120.929 121.223 -0.312 0.000 2.013 116 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 116 L C 2.186 179.009 176.870 -0.078 0.000 1.073 116 L CA 1.986 56.713 54.840 -0.189 0.000 0.753 116 L CB -0.398 41.540 42.059 -0.202 0.000 0.890 116 L HN 0.285 nan 8.230 nan 0.000 0.432 117 S N -0.645 114.990 115.700 -0.108 0.000 2.399 117 S HA -0.198 4.272 4.470 -0.000 0.000 0.231 117 S C 1.473 176.108 174.600 0.058 0.000 1.022 117 S CA 1.292 59.505 58.200 0.021 0.000 0.983 117 S CB -0.305 62.907 63.200 0.020 0.000 0.803 117 S HN 0.478 nan 8.310 nan 0.000 0.480 118 D N 1.132 121.534 120.400 0.002 0.000 2.178 118 D HA 0.028 4.668 4.640 -0.000 0.000 0.202 118 D C 1.794 178.147 176.300 0.089 0.000 0.974 118 D CA 0.714 54.741 54.000 0.045 0.000 0.841 118 D CB -0.136 40.670 40.800 0.010 0.000 0.953 118 D HN 0.376 nan 8.370 nan 0.000 0.478 119 I N 1.022 121.647 120.570 0.092 0.000 2.252 119 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 119 I C 2.362 178.677 176.117 0.331 0.000 1.102 119 I CA 1.005 62.420 61.300 0.191 0.000 1.385 119 I CB -0.016 38.077 38.000 0.156 0.000 1.064 119 I HN -0.117 nan 8.210 nan 0.000 0.414 120 K N 0.243 120.799 120.400 0.260 0.000 2.002 120 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 120 K C 2.207 178.954 176.600 0.245 0.000 1.048 120 K CA 1.221 57.693 56.287 0.308 0.000 0.930 120 K CB -0.278 32.355 32.500 0.221 0.000 0.714 120 K HN 0.205 nan 8.250 nan 0.000 0.438 121 Q N 0.755 120.649 119.800 0.157 0.000 2.248 121 Q HA -0.159 4.181 4.340 -0.000 0.000 0.208 121 Q C 1.921 177.929 176.000 0.014 0.000 0.984 121 Q CA 1.946 57.801 55.803 0.087 0.000 0.875 121 Q CB -0.330 28.457 28.738 0.083 0.000 0.910 121 Q HN 0.438 nan 8.270 nan 0.000 0.433 122 G N -0.586 108.232 108.800 0.030 0.000 2.421 122 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 122 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 122 G C 1.034 175.650 174.900 -0.473 0.000 1.171 122 G CA 0.756 45.718 45.100 -0.231 0.000 0.775 122 G HN 0.424 nan 8.290 nan 0.000 0.543 123 Y N 1.164 121.357 120.300 -0.178 0.000 2.483 123 Y HA -0.061 4.489 4.550 -0.000 0.000 0.291 123 Y C 3.162 178.943 175.900 -0.199 0.000 1.143 123 Y CA 1.473 59.463 58.100 -0.185 0.000 1.289 123 Y CB -0.226 38.151 38.460 -0.138 0.000 0.983 123 Y HN 0.141 nan 8.280 nan 0.000 0.556 124 T N -1.201 113.316 114.554 -0.062 0.000 2.978 124 T HA -0.146 4.204 4.350 -0.000 0.000 0.262 124 T C 1.756 176.340 174.700 -0.194 0.000 1.063 124 T CA 1.290 63.328 62.100 -0.103 0.000 1.140 124 T CB 0.020 68.852 68.868 -0.060 0.000 0.886 124 T HN 0.369 nan 8.240 nan 0.000 0.470 125 Q N 0.023 119.660 119.800 -0.272 0.000 2.350 125 Q HA 0.080 4.420 4.340 -0.000 0.000 0.225 125 Q C -0.370 175.533 176.000 -0.163 0.000 0.878 125 Q CA -0.006 55.667 55.803 -0.218 0.000 0.935 125 Q CB 0.480 29.163 28.738 -0.092 0.000 1.099 125 Q HN 0.771 nan 8.270 nan 0.000 0.527 126 H N -5.149 113.865 119.070 -0.092 0.000 3.037 126 H HA 0.622 5.178 4.556 -0.000 0.000 0.336 126 H C 0.237 175.489 175.328 -0.128 0.000 1.323 126 H CA -0.359 55.634 56.048 -0.092 0.000 1.159 126 H CB 1.009 30.724 29.762 -0.078 0.000 1.882 126 H HN 0.028 nan 8.280 nan 0.000 0.535 127 G N -0.229 108.602 108.800 0.051 0.000 2.659 127 G HA2 0.186 4.146 3.960 -0.000 0.000 0.202 127 G HA3 0.186 4.146 3.960 -0.000 0.000 0.202 127 G C 1.126 176.005 174.900 -0.035 0.000 1.186 127 G CA 0.802 45.889 45.100 -0.021 0.000 0.783 127 G HN 2.082 nan 8.290 nan 0.000 0.521 128 G N 0.035 108.807 108.800 -0.047 0.000 2.142 128 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.225 128 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.225 128 G C 0.156 175.048 174.900 -0.013 0.000 1.015 128 G CA 0.780 45.866 45.100 -0.023 0.000 0.716 128 G HN 1.369 nan 8.290 nan 0.000 0.508 129 L N -0.599 120.617 121.223 -0.012 0.000 2.303 129 L HA 0.694 5.034 4.340 -0.000 0.000 0.266 129 L C 1.201 178.087 176.870 0.028 0.000 1.011 129 L CA -1.571 53.285 54.840 0.027 0.000 0.818 129 L CB 1.413 43.527 42.059 0.090 0.000 1.326 129 L HN 0.397 nan 8.230 nan 0.000 0.435 130 R N 0.517 121.003 120.500 -0.023 0.000 2.641 130 R HA 0.436 4.776 4.340 -0.000 0.000 0.269 130 R C -2.646 173.544 176.300 -0.183 0.000 1.074 130 R CA -1.158 54.899 56.100 -0.072 0.000 1.133 130 R CB 0.161 30.415 30.300 -0.077 0.000 1.029 130 R HN 0.213 nan 8.270 nan 0.000 0.488 131 P HA 0.139 nan 4.420 nan 0.000 0.297 131 P C -1.011 176.021 177.300 -0.447 0.000 1.303 131 P CA -0.374 62.557 63.100 -0.281 0.000 0.753 131 P CB 0.327 31.989 31.700 -0.063 0.000 1.281 132 F N -1.051 118.778 119.950 -0.203 0.000 2.420 132 F HA 0.423 4.950 4.527 -0.000 0.000 0.342 132 F C 1.417 177.140 175.800 -0.128 0.000 1.113 132 F CA -0.353 57.534 58.000 -0.187 0.000 1.059 132 F CB 0.658 39.533 39.000 -0.208 0.000 1.128 132 F HN 0.185 nan 8.300 nan 0.000 0.475 133 G N 3.217 112.052 108.800 0.059 0.000 3.213 133 G HA2 0.453 4.413 3.960 -0.000 0.000 0.263 133 G HA3 0.453 4.413 3.960 -0.000 0.000 0.263 133 G C -0.802 174.065 174.900 -0.054 0.000 0.829 133 G CA -0.050 45.049 45.100 -0.002 0.000 1.983 133 G HN 0.430 nan 8.290 nan 0.000 0.616 134 V N -0.007 119.851 119.914 -0.094 0.000 3.087 134 V HA 0.695 4.815 4.120 -0.000 0.000 0.306 134 V C -0.363 175.523 176.094 -0.347 0.000 1.187 134 V CA -0.805 61.324 62.300 -0.285 0.000 0.999 134 V CB 2.461 34.014 31.823 -0.449 0.000 1.049 134 V HN 0.369 nan 8.190 nan 0.000 0.431 135 S N 2.050 117.465 115.700 -0.475 0.000 2.547 135 S HA 0.847 5.316 4.470 -0.000 0.000 0.281 135 S C -1.346 172.950 174.600 -0.508 0.000 1.118 135 S CA -0.370 57.624 58.200 -0.344 0.000 0.947 135 S CB 1.389 64.493 63.200 -0.160 0.000 1.053 135 S HN 0.460 nan 8.310 nan 0.000 0.482 136 F N 1.571 121.425 119.950 -0.161 0.000 2.579 136 F HA 0.666 5.193 4.527 -0.000 0.000 0.324 136 F C -0.057 175.560 175.800 -0.305 0.000 1.058 136 F CA -0.936 56.866 58.000 -0.329 0.000 0.944 136 F CB 1.238 39.810 39.000 -0.714 0.000 1.245 136 F HN 0.288 nan 8.300 nan 0.000 0.477 137 I N 2.006 122.527 120.570 -0.082 0.000 2.436 137 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 137 I C -1.435 174.650 176.117 -0.054 0.000 1.010 137 I CA -0.788 60.509 61.300 -0.006 0.000 1.098 137 I CB 1.619 39.614 38.000 -0.008 0.000 1.266 137 I HN 0.462 nan 8.210 nan 0.000 0.434 138 Y N 4.582 125.000 120.300 0.198 0.000 2.341 138 Y HA 0.673 5.222 4.550 -0.000 0.000 0.337 138 Y C 0.338 176.349 175.900 0.185 0.000 1.014 138 Y CA -0.854 57.340 58.100 0.156 0.000 1.111 138 Y CB 1.819 40.353 38.460 0.125 0.000 1.194 138 Y HN 0.553 nan 8.280 nan 0.000 0.462 139 A N 2.534 125.528 122.820 0.289 0.000 2.291 139 A HA 0.865 5.185 4.320 -0.000 0.000 0.311 139 A C -0.045 177.686 177.584 0.244 0.000 1.224 139 A CA -0.137 52.042 52.037 0.238 0.000 0.821 139 A CB 0.380 19.473 19.000 0.155 0.000 1.172 139 A HN 0.907 nan 8.150 nan 0.000 0.494 140 G N 0.098 109.059 108.800 0.269 0.000 2.684 140 G HA2 0.555 4.515 3.960 -0.000 0.000 0.290 140 G HA3 0.555 4.515 3.960 -0.000 0.000 0.290 140 G C -1.946 173.103 174.900 0.248 0.000 1.425 140 G CA -0.463 44.777 45.100 0.234 0.000 0.822 140 G HN 0.898 nan 8.290 nan 0.000 0.482 141 Y N 0.863 121.201 120.300 0.064 0.000 2.499 141 Y HA 0.625 5.175 4.550 -0.000 0.000 0.347 141 Y C -1.217 174.655 175.900 -0.047 0.000 0.987 141 Y CA -0.711 57.352 58.100 -0.061 0.000 1.044 141 Y CB 2.433 40.791 38.460 -0.169 0.000 1.245 141 Y HN 0.888 nan 8.280 nan 0.000 0.461 142 D N 2.135 121.877 120.400 -1.096 0.000 2.623 142 D HA 0.105 4.745 4.640 -0.000 0.000 0.241 142 D C -0.754 175.143 176.300 -0.671 0.000 1.241 142 D CA -0.609 53.039 54.000 -0.586 0.000 0.788 142 D CB 0.717 41.380 40.800 -0.229 0.000 1.413 142 D HN 0.594 nan 8.370 nan 0.000 0.429 143 D N 0.468 120.719 120.400 -0.249 0.000 2.417 143 D HA -0.214 4.426 4.640 -0.000 0.000 0.253 143 D C 0.377 176.562 176.300 -0.191 0.000 1.171 143 D CA 0.056 53.975 54.000 -0.136 0.000 0.984 143 D CB -0.469 40.306 40.800 -0.041 0.000 0.893 143 D HN 0.383 nan 8.370 nan 0.000 0.516 144 Y N 1.274 121.472 120.300 -0.171 0.000 2.465 144 Y HA -0.194 4.356 4.550 -0.000 0.000 0.277 144 Y C 2.361 178.140 175.900 -0.202 0.000 1.190 144 Y CA 0.947 58.967 58.100 -0.134 0.000 1.385 144 Y CB -0.888 37.527 38.460 -0.074 0.000 0.966 144 Y HN 0.436 nan 8.280 nan 0.000 0.579 145 G N -1.455 107.154 108.800 -0.319 0.000 2.552 145 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.267 145 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.267 145 G C -0.575 174.023 174.900 -0.503 0.000 1.174 145 G CA -0.104 44.623 45.100 -0.622 0.000 0.955 145 G HN 0.128 nan 8.290 nan 0.000 0.546 146 Y N 2.884 123.221 120.300 0.062 0.000 2.359 146 Y HA 0.594 5.144 4.550 -0.000 0.000 0.334 146 Y C 1.049 176.986 175.900 0.062 0.000 1.058 146 Y CA 0.457 58.639 58.100 0.137 0.000 1.244 146 Y CB 1.229 39.791 38.460 0.171 0.000 1.187 146 Y HN 0.578 nan 8.280 nan 0.000 0.510 147 Q N 2.319 122.263 119.800 0.240 0.000 2.389 147 Q HA 0.681 5.021 4.340 -0.000 0.000 0.277 147 Q C -1.925 174.153 176.000 0.130 0.000 1.082 147 Q CA -1.070 54.792 55.803 0.099 0.000 0.810 147 Q CB 2.978 31.821 28.738 0.174 0.000 1.374 147 Q HN 0.477 nan 8.270 nan 0.000 0.422 148 L N 1.865 123.061 121.223 -0.045 0.000 2.436 148 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 148 L C -1.912 174.967 176.870 0.015 0.000 0.974 148 L CA -0.234 54.669 54.840 0.105 0.000 0.826 148 L CB 1.466 43.584 42.059 0.097 0.000 1.291 148 L HN 0.670 nan 8.230 nan 0.000 0.406 149 Y N 1.261 121.766 120.300 0.342 0.000 2.705 149 Y HA 0.809 5.359 4.550 -0.000 0.000 0.332 149 Y C -0.023 176.192 175.900 0.525 0.000 1.157 149 Y CA -0.756 57.601 58.100 0.427 0.000 1.091 149 Y CB 2.510 41.171 38.460 0.335 0.000 1.301 149 Y HN 0.440 nan 8.280 nan 0.000 0.488 150 T N 0.852 115.863 114.554 0.762 0.000 2.932 150 T HA 0.583 4.933 4.350 -0.000 0.000 0.318 150 T C -1.629 173.396 174.700 0.542 0.000 1.265 150 T CA -0.782 61.644 62.100 0.542 0.000 1.036 150 T CB 1.028 70.121 68.868 0.375 0.000 1.209 150 T HN 0.740 nan 8.240 nan 0.000 0.484 151 S N 2.570 118.533 115.700 0.439 0.000 2.595 151 S HA 0.917 5.387 4.470 -0.000 0.000 0.281 151 S C -0.951 173.798 174.600 0.248 0.000 1.117 151 S CA -0.927 57.513 58.200 0.400 0.000 0.873 151 S CB 1.924 65.418 63.200 0.489 0.000 1.108 151 S HN 0.958 nan 8.310 nan 0.000 0.477 152 N N -0.979 117.838 118.700 0.196 0.000 2.853 152 N HA 0.601 5.341 4.740 -0.000 0.000 0.258 152 N C -2.909 172.666 175.510 0.108 0.000 1.444 152 N CA -1.951 51.160 53.050 0.102 0.000 0.837 152 N CB 0.262 38.796 38.487 0.078 0.000 1.489 152 N HN 0.236 nan 8.380 nan 0.000 0.529 153 P HA -0.247 nan 4.420 nan 0.000 0.218 153 P C 0.827 178.181 177.300 0.090 0.000 1.150 153 P CA 2.168 65.317 63.100 0.081 0.000 0.841 153 P CB 0.006 31.733 31.700 0.044 0.000 0.784 154 S N -2.469 113.280 115.700 0.082 0.000 2.489 154 S HA 0.139 4.609 4.470 -0.000 0.000 0.228 154 S C 1.707 176.368 174.600 0.101 0.000 0.995 154 S CA 0.702 58.946 58.200 0.073 0.000 0.934 154 S CB -1.159 62.080 63.200 0.064 0.000 0.771 154 S HN 0.307 nan 8.310 nan 0.000 0.522 155 G N 1.520 110.403 108.800 0.138 0.000 2.141 155 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 155 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 155 G C -0.179 174.844 174.900 0.205 0.000 0.982 155 G CA 0.102 45.303 45.100 0.168 0.000 0.662 155 G HN 0.721 nan 8.290 nan 0.000 0.527 156 N N -0.077 118.734 118.700 0.185 0.000 2.498 156 N HA 0.631 5.371 4.740 -0.000 0.000 0.287 156 N C -0.079 175.591 175.510 0.267 0.000 1.097 156 N CA -0.437 52.715 53.050 0.170 0.000 0.973 156 N CB 0.717 39.259 38.487 0.093 0.000 1.153 156 N HN 0.511 nan 8.380 nan 0.000 0.472 157 Y N -0.602 119.766 120.300 0.114 0.000 2.576 157 Y HA 0.680 5.230 4.550 -0.000 0.000 0.346 157 Y C -0.957 175.033 175.900 0.151 0.000 1.018 157 Y CA -0.871 57.331 58.100 0.171 0.000 1.050 157 Y CB 1.450 39.993 38.460 0.139 0.000 1.280 157 Y HN 0.443 nan 8.280 nan 0.000 0.474 158 T N -0.928 113.761 114.554 0.226 0.000 2.821 158 T HA 0.738 5.088 4.350 -0.000 0.000 0.306 158 T C -0.488 174.192 174.700 -0.034 0.000 1.313 158 T CA -0.512 61.560 62.100 -0.047 0.000 1.012 158 T CB 1.238 70.004 68.868 -0.171 0.000 1.298 158 T HN 1.302 nan 8.240 nan 0.000 0.502 159 G N -0.607 107.916 108.800 -0.460 0.000 2.417 159 G HA2 0.664 4.624 3.960 -0.000 0.000 0.334 159 G HA3 0.664 4.624 3.960 -0.000 0.000 0.334 159 G C -1.824 172.560 174.900 -0.861 0.000 1.150 159 G CA -0.983 43.754 45.100 -0.604 0.000 0.923 159 G HN 0.678 nan 8.290 nan 0.000 0.485 160 W N -0.555 120.611 121.300 -0.225 0.000 3.047 160 W HA 0.534 5.194 4.660 -0.000 0.000 0.341 160 W C 0.796 177.201 176.519 -0.190 0.000 1.225 160 W CA -0.874 56.366 57.345 -0.176 0.000 1.150 160 W CB 2.094 31.473 29.460 -0.135 0.000 1.470 160 W HN 0.456 nan 8.180 nan 0.000 0.578 161 K N 0.892 121.321 120.400 0.048 0.000 2.348 161 K HA 0.568 4.888 4.320 -0.000 0.000 0.194 161 K C 0.138 176.552 176.600 -0.309 0.000 1.052 161 K CA 0.422 56.631 56.287 -0.130 0.000 1.004 161 K CB 0.882 33.258 32.500 -0.206 0.000 0.873 161 K HN 0.312 nan 8.250 nan 0.000 0.523 162 A N 1.110 123.772 122.820 -0.264 0.000 2.577 162 A HA 0.655 4.975 4.320 -0.000 0.000 0.297 162 A C -1.767 175.676 177.584 -0.234 0.000 1.060 162 A CA -0.625 51.246 52.037 -0.277 0.000 0.697 162 A CB 1.198 19.922 19.000 -0.461 0.000 1.281 162 A HN 0.074 nan 8.150 nan 0.000 0.402 163 I N 0.584 120.987 120.570 -0.277 0.000 3.176 163 I HA 0.794 4.964 4.170 -0.000 0.000 0.311 163 I C -0.670 175.245 176.117 -0.337 0.000 1.373 163 I CA 0.478 61.488 61.300 -0.484 0.000 0.938 163 I CB 2.300 39.772 38.000 -0.880 0.000 1.322 163 I HN 1.418 nan 8.210 nan 0.000 0.499 164 S N 2.605 118.089 115.700 -0.360 0.000 2.570 164 S HA 0.949 5.419 4.470 -0.000 0.000 0.270 164 S C -1.142 173.322 174.600 -0.226 0.000 1.149 164 S CA -0.179 57.880 58.200 -0.234 0.000 0.837 164 S CB 1.359 64.450 63.200 -0.181 0.000 1.124 164 S HN 1.643 nan 8.310 nan 0.000 0.465 165 V N -2.123 117.695 119.914 -0.160 0.000 3.188 165 V HA 1.028 5.148 4.120 -0.000 0.000 0.305 165 V C 0.575 176.605 176.094 -0.106 0.000 1.232 165 V CA 0.091 62.309 62.300 -0.136 0.000 1.043 165 V CB 0.638 32.384 31.823 -0.127 0.000 1.068 165 V HN 2.555 nan 8.190 nan 0.000 0.439 166 G N 0.686 109.429 108.800 -0.095 0.000 2.475 166 G HA2 0.382 4.342 3.960 -0.000 0.000 0.223 166 G HA3 0.382 4.342 3.960 -0.000 0.000 0.223 166 G C 0.248 175.113 174.900 -0.059 0.000 1.201 166 G CA -0.093 44.962 45.100 -0.075 0.000 0.962 166 G HN 2.455 nan 8.290 nan 0.000 0.586 167 A N -0.129 122.670 122.820 -0.034 0.000 2.371 167 A HA 0.584 4.904 4.320 -0.000 0.000 0.257 167 A C 1.083 178.652 177.584 -0.025 0.000 1.089 167 A CA 1.032 53.061 52.037 -0.013 0.000 0.794 167 A CB -0.091 18.916 19.000 0.012 0.000 1.029 167 A HN 1.984 nan 8.150 nan 0.000 0.488 168 N N 0.387 119.076 118.700 -0.018 0.000 2.740 168 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 168 N C 1.012 176.497 175.510 -0.042 0.000 1.062 168 N CA 1.393 54.429 53.050 -0.024 0.000 0.704 168 N CB -2.107 36.368 38.487 -0.019 0.000 0.968 168 N HN 0.981 nan 8.380 nan 0.000 0.547 169 T N -3.840 110.681 114.554 -0.054 0.000 2.674 169 T HA -0.182 4.168 4.350 -0.000 0.000 0.265 169 T C 1.849 176.506 174.700 -0.072 0.000 1.039 169 T CA 1.725 63.776 62.100 -0.081 0.000 1.150 169 T CB -0.448 68.363 68.868 -0.095 0.000 0.864 169 T HN 0.292 nan 8.240 nan 0.000 0.427 170 S N 1.611 117.281 115.700 -0.050 0.000 2.374 170 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 170 S C 2.380 176.960 174.600 -0.033 0.000 1.037 170 S CA 1.622 59.799 58.200 -0.037 0.000 1.024 170 S CB -1.017 62.171 63.200 -0.021 0.000 0.861 170 S HN 0.726 nan 8.310 nan 0.000 0.456 171 A N 1.484 124.287 122.820 -0.029 0.000 1.835 171 A HA 0.176 4.496 4.320 -0.000 0.000 0.215 171 A C 2.531 180.098 177.584 -0.029 0.000 1.199 171 A CA 2.050 54.074 52.037 -0.023 0.000 0.615 171 A CB -1.612 17.378 19.000 -0.018 0.000 0.838 171 A HN 0.808 nan 8.150 nan 0.000 0.444 172 A N -1.479 121.316 122.820 -0.041 0.000 1.908 172 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 172 A C 2.154 179.702 177.584 -0.060 0.000 1.181 172 A CA 2.289 54.297 52.037 -0.048 0.000 0.627 172 A CB -0.569 18.393 19.000 -0.063 0.000 0.818 172 A HN 0.523 nan 8.150 nan 0.000 0.445 173 Q N -0.473 119.280 119.800 -0.078 0.000 2.020 173 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 173 Q C 2.189 178.163 176.000 -0.044 0.000 0.982 173 Q CA 2.504 58.253 55.803 -0.089 0.000 0.838 173 Q CB -1.005 27.670 28.738 -0.105 0.000 0.899 173 Q HN 0.625 nan 8.270 nan 0.000 0.423 174 T N 1.027 115.565 114.554 -0.027 0.000 2.684 174 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 174 T C 1.743 176.444 174.700 0.001 0.000 1.036 174 T CA 1.554 63.650 62.100 -0.007 0.000 1.148 174 T CB -0.358 68.507 68.868 -0.005 0.000 0.863 174 T HN 0.240 nan 8.240 nan 0.000 0.436 175 L N 0.286 121.507 121.223 -0.004 0.000 2.083 175 L HA -0.058 4.282 4.340 -0.000 0.000 0.209 175 L C 2.515 179.396 176.870 0.019 0.000 1.083 175 L CA 1.119 55.962 54.840 0.006 0.000 0.752 175 L CB -0.745 41.314 42.059 0.001 0.000 0.899 175 L HN 0.252 nan 8.230 nan 0.000 0.433 176 L N -0.522 120.704 121.223 0.004 0.000 2.056 176 L HA -0.211 4.128 4.340 -0.000 0.000 0.207 176 L C 2.703 179.606 176.870 0.054 0.000 1.078 176 L CA 1.214 56.065 54.840 0.018 0.000 0.749 176 L CB -0.413 41.617 42.059 -0.049 0.000 0.901 176 L HN 0.325 nan 8.230 nan 0.000 0.433 177 Q N -0.231 119.588 119.800 0.031 0.000 2.291 177 Q HA -0.232 4.108 4.340 -0.000 0.000 0.205 177 Q C 2.239 178.283 176.000 0.074 0.000 0.970 177 Q CA 1.298 57.135 55.803 0.057 0.000 0.876 177 Q CB 0.063 28.823 28.738 0.038 0.000 0.935 177 Q HN 0.448 nan 8.270 nan 0.000 0.455 178 M N -0.214 119.419 119.600 0.056 0.000 2.081 178 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 178 M C 0.520 176.855 176.300 0.059 0.000 1.075 178 M CA 1.710 57.039 55.300 0.049 0.000 1.133 178 M CB 0.318 32.938 32.600 0.032 0.000 1.330 178 M HN 0.108 nan 8.290 nan 0.000 0.414 179 D N -1.174 119.268 120.400 0.070 0.000 2.369 179 D HA 0.020 4.660 4.640 -0.000 0.000 0.211 179 D C -0.385 175.966 176.300 0.086 0.000 1.077 179 D CA 0.084 54.121 54.000 0.062 0.000 0.842 179 D CB 0.074 40.900 40.800 0.043 0.000 0.947 179 D HN 0.326 nan 8.370 nan 0.000 0.509 180 Y N 3.022 123.326 120.300 0.008 0.000 2.309 180 Y HA 0.151 4.701 4.550 -0.000 0.000 0.327 180 Y C 0.000 175.908 175.900 0.012 0.000 1.172 180 Y CA -0.336 57.770 58.100 0.010 0.000 1.280 180 Y CB 0.567 39.035 38.460 0.014 0.000 1.234 180 Y HN -0.248 nan 8.280 nan 0.000 0.512 181 K N 4.216 124.205 120.400 -0.684 0.000 2.513 181 K HA 0.248 4.568 4.320 -0.000 0.000 0.251 181 K C -0.401 175.832 176.600 -0.611 0.000 0.939 181 K CA -0.857 55.173 56.287 -0.430 0.000 0.793 181 K CB 1.933 34.313 32.500 -0.200 0.000 1.241 181 K HN 0.554 nan 8.250 nan 0.000 0.431 182 D N 2.135 122.384 120.400 -0.251 0.000 2.263 182 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 182 D C 0.304 176.535 176.300 -0.116 0.000 1.013 182 D CA 2.400 56.340 54.000 -0.099 0.000 0.892 182 D CB 0.051 40.863 40.800 0.020 0.000 0.909 182 D HN 0.837 nan 8.370 nan 0.000 0.449 183 D N -0.980 119.343 120.400 -0.129 0.000 2.894 183 D HA 0.164 4.804 4.640 -0.000 0.000 0.248 183 D C 0.782 177.017 176.300 -0.108 0.000 1.291 183 D CA -0.245 53.705 54.000 -0.083 0.000 0.840 183 D CB -0.014 40.760 40.800 -0.043 0.000 1.044 183 D HN 0.041 nan 8.370 nan 0.000 0.484 184 M N 0.237 119.730 119.600 -0.179 0.000 1.715 184 M HA 0.190 4.670 4.480 -0.000 0.000 0.170 184 M C 0.560 176.815 176.300 -0.074 0.000 1.261 184 M CA -0.019 55.189 55.300 -0.154 0.000 0.770 184 M CB 0.530 32.989 32.600 -0.235 0.000 1.112 184 M HN -0.012 nan 8.290 nan 0.000 0.385 185 K N -0.359 120.011 120.400 -0.050 0.000 2.502 185 K HA 0.285 4.605 4.320 -0.000 0.000 0.257 185 K C 0.104 176.699 176.600 -0.009 0.000 0.938 185 K CA -0.369 55.904 56.287 -0.023 0.000 0.819 185 K CB 1.849 34.342 32.500 -0.012 0.000 1.333 185 K HN 0.488 nan 8.250 nan 0.000 0.434 186 V N 2.479 122.390 119.914 -0.006 0.000 2.220 186 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 186 V C 1.443 177.566 176.094 0.049 0.000 1.056 186 V CA 2.653 64.963 62.300 0.015 0.000 1.016 186 V CB -0.545 31.291 31.823 0.022 0.000 0.639 186 V HN 0.822 nan 8.190 nan 0.000 0.446 187 D N -0.199 120.232 120.400 0.052 0.000 2.203 187 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 187 D C 1.825 178.152 176.300 0.045 0.000 0.997 187 D CA 1.504 55.539 54.000 0.059 0.000 0.863 187 D CB -0.218 40.611 40.800 0.048 0.000 0.928 187 D HN 0.514 nan 8.370 nan 0.000 0.458 188 D N -0.342 120.075 120.400 0.028 0.000 2.137 188 D HA -0.014 4.626 4.640 -0.000 0.000 0.202 188 D C 2.086 178.408 176.300 0.037 0.000 0.970 188 D CA 1.015 55.027 54.000 0.019 0.000 0.837 188 D CB -0.445 40.352 40.800 -0.005 0.000 0.981 188 D HN 0.173 nan 8.370 nan 0.000 0.475 189 A N 1.019 123.865 122.820 0.044 0.000 1.940 189 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 189 A C 2.335 179.973 177.584 0.091 0.000 1.176 189 A CA 0.837 52.916 52.037 0.069 0.000 0.631 189 A CB -0.715 18.322 19.000 0.062 0.000 0.814 189 A HN 0.173 nan 8.150 nan 0.000 0.446 190 I N -0.752 119.887 120.570 0.114 0.000 2.076 190 I HA -0.316 3.854 4.170 -0.000 0.000 0.237 190 I C 2.609 178.825 176.117 0.165 0.000 1.059 190 I CA 2.053 63.480 61.300 0.213 0.000 1.317 190 I CB -0.536 37.563 38.000 0.166 0.000 1.037 190 I HN 0.566 nan 8.210 nan 0.000 0.398 191 E N 1.314 121.557 120.200 0.073 0.000 2.048 191 E HA -0.297 4.053 4.350 -0.000 0.000 0.202 191 E C 2.406 179.040 176.600 0.057 0.000 1.021 191 E CA 1.737 58.160 56.400 0.038 0.000 0.825 191 E CB -0.196 29.515 29.700 0.019 0.000 0.756 191 E HN 0.428 nan 8.360 nan 0.000 0.454 192 L N 0.188 121.449 121.223 0.063 0.000 2.013 192 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 192 L C 2.556 179.468 176.870 0.070 0.000 1.073 192 L CA 1.643 56.521 54.840 0.063 0.000 0.753 192 L CB -0.527 41.579 42.059 0.079 0.000 0.890 192 L HN 0.320 nan 8.230 nan 0.000 0.432 193 A N -0.034 122.842 122.820 0.093 0.000 1.865 193 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 193 A C 2.151 179.811 177.584 0.128 0.000 1.191 193 A CA 1.903 53.990 52.037 0.084 0.000 0.623 193 A CB -0.872 18.161 19.000 0.054 0.000 0.826 193 A HN 0.479 nan 8.150 nan 0.000 0.444 194 L N -0.719 120.619 121.223 0.192 0.000 1.989 194 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 194 L C 2.695 179.597 176.870 0.055 0.000 1.071 194 L CA 1.648 56.561 54.840 0.121 0.000 0.749 194 L CB -0.486 41.578 42.059 0.009 0.000 0.890 194 L HN 0.252 nan 8.230 nan 0.000 0.431 195 K N -0.199 120.224 120.400 0.039 0.000 2.015 195 K HA -0.183 4.137 4.320 -0.000 0.000 0.216 195 K C 2.079 178.691 176.600 0.021 0.000 1.052 195 K CA 2.208 58.508 56.287 0.023 0.000 0.937 195 K CB -1.153 31.360 32.500 0.022 0.000 0.719 195 K HN 0.350 nan 8.250 nan 0.000 0.446 196 T N 2.643 117.212 114.554 0.024 0.000 2.665 196 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 196 T C 2.152 176.855 174.700 0.006 0.000 1.035 196 T CA 1.394 63.500 62.100 0.010 0.000 1.151 196 T CB -0.348 68.521 68.868 0.002 0.000 0.862 196 T HN 0.109 nan 8.240 nan 0.000 0.438 197 L N 0.694 121.928 121.223 0.018 0.000 2.042 197 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 197 L C 2.944 179.819 176.870 0.009 0.000 1.076 197 L CA 1.042 55.891 54.840 0.014 0.000 0.749 197 L CB -0.665 41.417 42.059 0.039 0.000 0.893 197 L HN 0.220 nan 8.230 nan 0.000 0.432 198 S N -0.299 115.408 115.700 0.012 0.000 2.374 198 S HA -0.216 4.254 4.470 -0.000 0.000 0.227 198 S C 1.687 176.287 174.600 0.000 0.000 1.037 198 S CA 1.518 59.721 58.200 0.004 0.000 1.024 198 S CB -0.132 63.070 63.200 0.003 0.000 0.861 198 S HN 0.377 nan 8.310 nan 0.000 0.456 199 K N 1.093 121.494 120.400 0.000 0.000 2.417 199 K HA 0.083 4.403 4.320 -0.000 0.000 0.196 199 K C 0.630 177.227 176.600 -0.005 0.000 1.023 199 K CA 0.240 56.525 56.287 -0.002 0.000 1.122 199 K CB 0.380 32.879 32.500 -0.001 0.000 0.850 199 K HN 0.481 nan 8.250 nan 0.000 0.521 203 D N 1.623 122.016 120.400 -0.011 0.000 2.706 203 D HA 0.423 5.063 4.640 -0.000 0.000 0.236 203 D C 0.965 177.256 176.300 -0.014 0.000 1.231 203 D CA -0.124 53.869 54.000 -0.012 0.000 0.828 203 D CB 0.054 40.847 40.800 -0.011 0.000 1.015 203 D HN 0.797 nan 8.370 nan 0.000 0.484 204 A N 0.385 123.197 122.820 -0.014 0.000 2.507 204 A HA 0.086 4.406 4.320 -0.000 0.000 0.235 204 A C 0.258 177.833 177.584 -0.016 0.000 1.070 204 A CA -0.241 51.789 52.037 -0.012 0.000 0.768 204 A CB 0.311 19.307 19.000 -0.007 0.000 1.011 204 A HN 0.265 nan 8.150 nan 0.000 0.502 205 L N 2.996 124.213 121.223 -0.011 0.000 2.401 205 L HA 0.287 4.627 4.340 -0.000 0.000 0.283 205 L C 0.786 177.651 176.870 -0.007 0.000 1.151 205 L CA 0.648 55.482 54.840 -0.011 0.000 0.942 205 L CB -0.391 41.664 42.059 -0.006 0.000 1.283 205 L HN 0.788 nan 8.230 nan 0.000 0.442 206 T N 0.173 114.711 114.554 -0.027 0.000 2.934 206 T HA 0.230 4.580 4.350 -0.000 0.000 0.283 206 T C 1.261 175.937 174.700 -0.040 0.000 1.005 206 T CA -0.098 61.988 62.100 -0.024 0.000 1.041 206 T CB 0.658 69.462 68.868 -0.107 0.000 1.042 206 T HN 0.483 nan 8.240 nan 0.000 0.505 207 Y N 1.370 121.653 120.300 -0.027 0.000 2.114 207 Y HA -0.188 4.362 4.550 -0.000 0.000 0.282 207 Y C 1.989 177.885 175.900 -0.006 0.000 1.165 207 Y CA 1.722 59.807 58.100 -0.025 0.000 1.148 207 Y CB -1.328 37.119 38.460 -0.022 0.000 0.972 207 Y HN 0.679 nan 8.280 nan 0.000 0.504 208 D N 0.717 120.616 120.400 -0.836 0.000 2.354 208 D HA -0.207 4.433 4.640 -0.000 0.000 0.216 208 D C 1.335 177.505 176.300 -0.217 0.000 0.970 208 D CA 1.114 54.801 54.000 -0.522 0.000 0.905 208 D CB -0.467 39.937 40.800 -0.659 0.000 0.903 208 D HN 0.549 nan 8.370 nan 0.000 0.508 209 R N -0.580 119.824 120.500 -0.159 0.000 2.397 209 R HA 0.376 4.716 4.340 -0.000 0.000 0.241 209 R C 0.207 176.493 176.300 -0.022 0.000 0.914 209 R CA -0.176 55.877 56.100 -0.078 0.000 1.071 209 R CB 0.785 31.042 30.300 -0.072 0.000 1.116 209 R HN 0.146 nan 8.270 nan 0.000 0.524 210 L N 0.130 121.357 121.223 0.006 0.000 2.323 210 L HA 0.456 4.796 4.340 -0.000 0.000 0.265 210 L C -0.477 176.449 176.870 0.094 0.000 1.012 210 L CA -0.788 54.090 54.840 0.064 0.000 0.820 210 L CB 2.324 44.437 42.059 0.089 0.000 1.334 210 L HN -0.068 nan 8.230 nan 0.000 0.427 211 E N 1.084 121.357 120.200 0.123 0.000 2.263 211 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 211 E C -1.807 174.897 176.600 0.175 0.000 0.884 211 E CA -0.482 55.987 56.400 0.115 0.000 0.766 211 E CB 2.773 32.490 29.700 0.029 0.000 1.196 211 E HN 0.202 nan 8.360 nan 0.000 0.416 212 F N 1.484 121.414 119.950 -0.033 0.000 2.565 212 F HA 0.716 5.243 4.527 -0.000 0.000 0.313 212 F C -0.763 175.071 175.800 0.057 0.000 1.091 212 F CA -0.410 57.515 58.000 -0.125 0.000 0.915 212 F CB 2.066 40.795 39.000 -0.451 0.000 1.208 212 F HN 0.521 nan 8.300 nan 0.000 0.453 213 A N 1.741 124.548 122.820 -0.022 0.000 2.547 213 A HA 0.776 5.096 4.320 -0.000 0.000 0.297 213 A C -1.144 176.497 177.584 0.094 0.000 1.056 213 A CA -0.532 51.603 52.037 0.163 0.000 0.688 213 A CB 1.486 20.515 19.000 0.049 0.000 1.282 213 A HN 0.742 nan 8.150 nan 0.000 0.400 214 T N -0.671 114.002 114.554 0.197 0.000 2.900 214 T HA 0.782 5.132 4.350 -0.000 0.000 0.295 214 T C -0.666 174.062 174.700 0.046 0.000 1.044 214 T CA -0.475 61.701 62.100 0.127 0.000 0.995 214 T CB 1.204 70.215 68.868 0.238 0.000 1.072 214 T HN 0.534 nan 8.240 nan 0.000 0.473 215 I N 1.258 121.866 120.570 0.064 0.000 2.436 215 I HA 0.701 4.871 4.170 -0.000 0.000 0.289 215 I C 0.300 176.511 176.117 0.156 0.000 1.010 215 I CA -0.728 60.637 61.300 0.108 0.000 1.098 215 I CB 1.979 40.105 38.000 0.209 0.000 1.266 215 I HN 1.041 nan 8.210 nan 0.000 0.434 216 G N 3.626 112.475 108.800 0.082 0.000 2.753 216 G HA2 0.538 4.498 3.960 -0.000 0.000 0.297 216 G HA3 0.538 4.498 3.960 -0.000 0.000 0.297 216 G C -0.647 174.275 174.900 0.037 0.000 1.430 216 G CA -0.621 44.518 45.100 0.064 0.000 1.040 216 G HN 0.726 nan 8.290 nan 0.000 0.530 217 A N 0.938 123.781 122.820 0.037 0.000 3.076 217 A HA 0.514 4.834 4.320 -0.000 0.000 0.269 217 A C 1.306 178.899 177.584 0.015 0.000 1.916 217 A CA 0.595 52.649 52.037 0.028 0.000 1.492 217 A CB -0.642 18.377 19.000 0.031 0.000 1.000 217 A HN 1.601 nan 8.150 nan 0.000 0.615 218 G N 0.034 108.823 108.800 -0.018 0.000 4.543 218 G HA2 0.450 4.410 3.960 -0.000 0.000 0.286 218 G HA3 0.450 4.410 3.960 -0.000 0.000 0.286 218 G C -0.520 174.349 174.900 -0.050 0.000 1.112 218 G CA -0.016 45.068 45.100 -0.026 0.000 0.870 218 G HN 0.382 nan 8.290 nan 0.000 0.540 219 V N 1.036 120.901 119.914 -0.081 0.000 2.376 219 V HA 0.344 4.464 4.120 -0.000 0.000 0.287 219 V C -0.991 175.171 176.094 0.113 0.000 1.015 219 V CA -1.137 61.121 62.300 -0.070 0.000 0.834 219 V CB 1.297 33.006 31.823 -0.189 0.000 1.001 219 V HN 0.419 nan 8.190 nan 0.000 0.428 220 Y N 4.185 124.484 120.300 -0.002 0.000 2.336 220 Y HA 0.428 4.978 4.550 -0.000 0.000 0.335 220 Y C 0.428 176.359 175.900 0.051 0.000 1.046 220 Y CA -0.269 57.843 58.100 0.019 0.000 1.198 220 Y CB 0.960 39.425 38.460 0.009 0.000 1.182 220 Y HN 0.581 nan 8.280 nan 0.000 0.502 221 Q N 7.061 126.748 119.800 -0.188 0.000 2.347 221 Q HA 0.239 4.579 4.340 -0.000 0.000 0.262 221 Q C -1.260 174.372 176.000 -0.614 0.000 0.980 221 Q CA -0.755 54.893 55.803 -0.257 0.000 0.867 221 Q CB 1.418 30.133 28.738 -0.038 0.000 1.242 221 Q HN 0.580 nan 8.270 nan 0.000 0.453 222 K N 5.101 125.152 120.400 -0.580 0.000 2.450 222 K HA 0.394 4.714 4.320 -0.000 0.000 0.257 222 K C -1.051 175.450 176.600 -0.165 0.000 0.953 222 K CA -0.499 55.468 56.287 -0.533 0.000 0.844 222 K CB 0.926 33.012 32.500 -0.689 0.000 1.103 222 K HN 0.620 nan 8.250 nan 0.000 0.429 223 I N 5.774 126.298 120.570 -0.078 0.000 2.291 223 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 223 I C -0.078 176.095 176.117 0.093 0.000 1.050 223 I CA -0.709 60.626 61.300 0.059 0.000 1.245 223 I CB 0.295 38.313 38.000 0.029 0.000 1.405 223 I HN 0.551 nan 8.210 nan 0.000 0.478 224 F N 6.217 126.195 119.950 0.046 0.000 2.629 224 F HA -0.043 4.484 4.527 -0.000 0.000 0.377 224 F C 1.070 176.901 175.800 0.052 0.000 1.101 224 F CA 0.454 58.494 58.000 0.067 0.000 1.301 224 F CB 0.303 39.381 39.000 0.130 0.000 1.062 224 F HN 0.353 nan 8.300 nan 0.000 0.583 225 K N 5.670 126.156 120.400 0.143 0.000 2.143 225 K HA 0.184 4.504 4.320 -0.000 0.000 0.272 225 K C -1.786 174.892 176.600 0.130 0.000 1.001 225 K CA -1.558 54.790 56.287 0.101 0.000 0.915 225 K CB 1.070 33.592 32.500 0.037 0.000 1.047 225 K HN 0.217 nan 8.250 nan 0.000 0.458 226 P HA -0.352 nan 4.420 nan 0.000 0.222 226 P C 1.317 178.644 177.300 0.045 0.000 1.147 226 P CA 1.610 64.797 63.100 0.146 0.000 0.958 226 P CB 0.222 32.020 31.700 0.164 0.000 0.788 227 Q N 0.091 119.879 119.800 -0.019 0.000 2.133 227 Q HA -0.244 4.096 4.340 -0.000 0.000 0.208 227 Q C 1.923 177.902 176.000 -0.034 0.000 0.991 227 Q CA 2.111 57.862 55.803 -0.086 0.000 0.867 227 Q CB -0.935 27.766 28.738 -0.061 0.000 0.911 227 Q HN 0.379 nan 8.270 nan 0.000 0.417 228 E N -0.528 119.702 120.200 0.050 0.000 2.150 228 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 228 E C 2.018 178.734 176.600 0.193 0.000 0.985 228 E CA 1.127 57.608 56.400 0.136 0.000 0.814 228 E CB -0.145 29.645 29.700 0.150 0.000 0.752 228 E HN 0.462 nan 8.360 nan 0.000 0.466 229 I N 1.235 121.893 120.570 0.146 0.000 2.163 229 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 229 I C 2.603 178.683 176.117 -0.062 0.000 1.081 229 I CA 1.082 62.378 61.300 -0.008 0.000 1.353 229 I CB -0.280 37.754 38.000 0.056 0.000 1.054 229 I HN 0.014 nan 8.210 nan 0.000 0.407 230 K N 0.982 121.355 120.400 -0.044 0.000 2.074 230 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 230 K C 1.707 178.255 176.600 -0.086 0.000 1.048 230 K CA 2.064 58.290 56.287 -0.102 0.000 0.926 230 K CB -0.072 32.231 32.500 -0.329 0.000 0.713 230 K HN 0.292 nan 8.250 nan 0.000 0.444 231 D N 0.712 121.072 120.400 -0.066 0.000 2.078 231 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 231 D C 1.940 178.212 176.300 -0.047 0.000 0.990 231 D CA 1.093 55.068 54.000 -0.042 0.000 0.827 231 D CB -0.341 40.454 40.800 -0.008 0.000 0.975 231 D HN 0.200 nan 8.370 nan 0.000 0.451 232 I N 0.612 121.148 120.570 -0.057 0.000 2.335 232 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 232 I C 2.097 178.111 176.117 -0.171 0.000 1.129 232 I CA 0.658 61.886 61.300 -0.119 0.000 1.402 232 I CB -0.030 37.825 38.000 -0.241 0.000 1.069 232 I HN -0.081 nan 8.210 nan 0.000 0.424 233 L N -0.767 120.351 121.223 -0.174 0.000 2.141 233 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 233 L C 2.328 179.151 176.870 -0.079 0.000 1.094 233 L CA 1.523 56.279 54.840 -0.140 0.000 0.763 233 L CB -0.431 41.569 42.059 -0.097 0.000 0.908 233 L HN 0.092 nan 8.230 nan 0.000 0.437 234 V N -0.634 119.243 119.914 -0.062 0.000 2.283 234 V HA -0.207 3.913 4.120 -0.000 0.000 0.243 234 V C 2.598 178.670 176.094 -0.037 0.000 1.039 234 V CA 1.340 63.615 62.300 -0.041 0.000 1.016 234 V CB -0.645 31.155 31.823 -0.037 0.000 0.650 234 V HN 0.350 nan 8.190 nan 0.000 0.449 235 K N 1.070 121.447 120.400 -0.039 0.000 2.034 235 K HA -0.221 4.099 4.320 -0.000 0.000 0.214 235 K C 2.235 178.817 176.600 -0.030 0.000 1.051 235 K CA 2.309 58.579 56.287 -0.028 0.000 0.931 235 K CB -1.568 30.918 32.500 -0.023 0.000 0.715 235 K HN 0.720 nan 8.250 nan 0.000 0.446 236 T N -2.498 112.029 114.554 -0.045 0.000 2.881 236 T HA -0.006 4.344 4.350 -0.000 0.000 0.270 236 T C 1.615 176.298 174.700 -0.028 0.000 1.068 236 T CA 1.620 63.696 62.100 -0.039 0.000 1.131 236 T CB -0.236 68.597 68.868 -0.057 0.000 0.871 236 T HN 0.445 nan 8.240 nan 0.000 0.479 237 G N 0.695 109.477 108.800 -0.029 0.000 2.211 237 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.201 237 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.201 237 G C 0.817 175.707 174.900 -0.018 0.000 0.997 237 G CA 0.084 45.172 45.100 -0.020 0.000 0.652 237 G HN 0.537 nan 8.290 nan 0.000 0.500 238 I N 1.453 122.009 120.570 -0.023 0.000 2.286 238 I HA -0.004 4.166 4.170 -0.000 0.000 0.248 238 I C 1.764 177.876 176.117 -0.009 0.000 1.115 238 I CA 1.486 62.777 61.300 -0.016 0.000 1.392 238 I CB -0.824 37.163 38.000 -0.021 0.000 1.065 238 I HN 0.394 nan 8.210 nan 0.000 0.418 239 T N 0.000 114.547 114.554 -0.011 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 239 T CB 0.000 68.867 68.868 -0.003 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658