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 3aca_1_A DATA FIRST_RESID 13 DATA SEQUENCE GKQYIISEEL ISEGKWVKLE KTTYMDPTGK TRTWESVKRT TRKEQTADGV DATA SEQUENCE AVIPVLQRTL HYECIVLVKQ FRPPMGGYCI EFPAGLIDDG ETPEAAALRE DATA SEQUENCE LEEETGYKGD IAECSPAVCM DPGLSNCTIH IVTVTINGDD AENARPKPKP DATA SEQUENCE GDGEFVEVIS LPKNDLLQRL DALVAEEHLT VDARVYSYAL ALKHAN 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 13 G C 0.000 174.912 174.900 0.020 0.000 0.946 13 G CA 0.000 45.132 45.100 0.054 0.000 0.502 14 K N 0.374 120.781 120.400 0.011 0.000 2.109 14 K HA 0.510 4.830 4.320 -0.000 0.000 0.243 14 K C -0.101 176.307 176.600 -0.321 0.000 1.006 14 K CA -0.372 55.797 56.287 -0.198 0.000 0.917 14 K CB 0.992 33.286 32.500 -0.343 0.000 1.081 14 K HN 0.622 nan 8.250 nan 0.000 0.468 15 Q N 0.868 120.401 119.800 -0.446 0.000 2.274 15 Q HA 0.423 4.763 4.340 -0.000 0.000 0.260 15 Q C -1.056 174.623 176.000 -0.535 0.000 0.974 15 Q CA -0.647 54.987 55.803 -0.282 0.000 0.876 15 Q CB 1.294 29.983 28.738 -0.081 0.000 1.297 15 Q HN 0.384 nan 8.270 nan 0.000 0.446 16 Y N 0.452 120.803 120.300 0.084 0.000 2.442 16 Y HA 0.325 4.875 4.550 -0.000 0.000 0.344 16 Y C -0.118 175.843 175.900 0.102 0.000 0.976 16 Y CA -1.205 56.932 58.100 0.062 0.000 1.040 16 Y CB 1.293 39.779 38.460 0.043 0.000 1.228 16 Y HN 0.444 nan 8.280 nan 0.000 0.451 17 I N 4.351 125.045 120.570 0.205 0.000 2.587 17 I HA -0.032 4.138 4.170 -0.000 0.000 0.284 17 I C 0.964 177.178 176.117 0.163 0.000 1.134 17 I CA 0.829 62.230 61.300 0.168 0.000 1.410 17 I CB 0.277 38.333 38.000 0.093 0.000 1.392 17 I HN 0.824 nan 8.210 nan 0.000 0.545 18 I N 4.239 124.903 120.570 0.157 0.000 2.556 18 I HA -0.053 4.117 4.170 -0.000 0.000 0.251 18 I C 0.797 176.961 176.117 0.079 0.000 1.105 18 I CA 0.702 62.064 61.300 0.104 0.000 1.436 18 I CB 0.136 38.187 38.000 0.085 0.000 1.139 18 I HN 0.737 nan 8.210 nan 0.000 0.438 19 S N -0.112 115.642 115.700 0.089 0.000 2.567 19 S HA 0.446 4.916 4.470 -0.000 0.000 0.270 19 S C -1.074 173.575 174.600 0.081 0.000 1.152 19 S CA -0.924 57.319 58.200 0.070 0.000 0.835 19 S CB 2.135 65.368 63.200 0.054 0.000 1.115 19 S HN 0.149 nan 8.310 nan 0.000 0.459 20 E N 0.847 121.086 120.200 0.065 0.000 2.325 20 E HA 0.270 4.620 4.350 -0.000 0.000 0.248 20 E C -1.286 175.347 176.600 0.054 0.000 0.912 20 E CA -0.293 56.148 56.400 0.068 0.000 0.782 20 E CB 1.668 31.404 29.700 0.060 0.000 1.264 20 E HN 0.668 nan 8.360 nan 0.000 0.417 21 E N 4.583 124.817 120.200 0.056 0.000 2.174 21 E HA 0.213 4.562 4.350 -0.000 0.000 0.282 21 E C -0.753 175.872 176.600 0.042 0.000 0.992 21 E CA -0.643 55.783 56.400 0.043 0.000 0.803 21 E CB 1.177 30.901 29.700 0.040 0.000 1.090 21 E HN 0.452 nan 8.360 nan 0.000 0.396 22 L N 6.105 127.348 121.223 0.033 0.000 2.410 22 L HA 0.128 4.468 4.340 -0.000 0.000 0.273 22 L C 0.715 177.601 176.870 0.027 0.000 1.144 22 L CA -0.087 54.771 54.840 0.031 0.000 0.863 22 L CB 0.423 42.496 42.059 0.023 0.000 1.140 22 L HN 0.788 nan 8.230 nan 0.000 0.463 23 I N 2.608 123.195 120.570 0.029 0.000 2.260 23 I HA 0.011 4.181 4.170 -0.000 0.000 0.237 23 I C 0.915 177.044 176.117 0.020 0.000 1.075 23 I CA 0.663 61.977 61.300 0.023 0.000 1.376 23 I CB 0.036 38.050 38.000 0.023 0.000 1.107 23 I HN 0.650 nan 8.210 nan 0.000 0.420 24 S N -0.300 115.414 115.700 0.022 0.000 2.588 24 S HA 0.406 4.875 4.470 -0.000 0.000 0.275 24 S C -1.236 173.378 174.600 0.024 0.000 1.130 24 S CA -0.603 57.610 58.200 0.021 0.000 0.855 24 S CB 1.853 65.066 63.200 0.021 0.000 1.116 24 S HN 0.259 nan 8.310 nan 0.000 0.472 25 E N 1.638 121.851 120.200 0.021 0.000 2.274 25 E HA 0.552 4.902 4.350 -0.000 0.000 0.269 25 E C -0.004 176.607 176.600 0.019 0.000 0.891 25 E CA -0.700 55.712 56.400 0.020 0.000 0.784 25 E CB 1.253 30.957 29.700 0.008 0.000 1.225 25 E HN 0.752 nan 8.360 nan 0.000 0.412 26 G N 2.461 111.282 108.800 0.035 0.000 2.543 26 G HA2 0.092 4.052 3.960 -0.000 0.000 0.267 26 G HA3 0.092 4.052 3.960 -0.000 0.000 0.267 26 G C 0.418 175.315 174.900 -0.004 0.000 1.406 26 G CA -0.331 44.796 45.100 0.046 0.000 1.048 26 G HN 0.548 nan 8.290 nan 0.000 0.548 27 K N -1.604 118.783 120.400 -0.022 0.000 2.361 27 K HA 0.095 4.415 4.320 -0.000 0.000 0.196 27 K C 1.209 177.495 176.600 -0.523 0.000 1.039 27 K CA 0.444 56.556 56.287 -0.291 0.000 1.001 27 K CB 0.095 32.374 32.500 -0.368 0.000 0.795 27 K HN 0.628 nan 8.250 nan 0.000 0.495 28 W N -0.691 120.615 121.300 0.011 0.000 3.520 28 W HA 0.230 4.890 4.660 -0.000 0.000 0.223 28 W C -0.160 176.365 176.519 0.011 0.000 1.110 28 W CA -0.417 56.935 57.345 0.011 0.000 1.552 28 W CB 0.745 30.212 29.460 0.011 0.000 0.775 28 W HN -0.359 nan 8.180 nan 0.000 0.794 29 V N 2.418 122.472 119.914 0.233 0.000 2.680 29 V HA 0.457 4.577 4.120 -0.000 0.000 0.309 29 V C -0.214 175.934 176.094 0.089 0.000 1.052 29 V CA -1.219 61.165 62.300 0.139 0.000 0.908 29 V CB 1.656 33.553 31.823 0.122 0.000 1.001 29 V HN -0.016 nan 8.190 nan 0.000 0.431 30 K N 3.380 123.820 120.400 0.067 0.000 2.375 30 K HA 0.843 5.163 4.320 -0.000 0.000 0.249 30 K C -1.695 174.934 176.600 0.049 0.000 0.942 30 K CA -0.894 55.423 56.287 0.050 0.000 0.806 30 K CB 2.654 35.176 32.500 0.037 0.000 1.227 30 K HN 0.427 nan 8.250 nan 0.000 0.430 31 L N 1.616 122.865 121.223 0.043 0.000 2.307 31 L HA 0.442 4.782 4.340 -0.000 0.000 0.284 31 L C -0.979 175.919 176.870 0.046 0.000 1.023 31 L CA 0.141 55.008 54.840 0.044 0.000 0.810 31 L CB 1.391 43.470 42.059 0.034 0.000 1.231 31 L HN 0.829 nan 8.230 nan 0.000 0.423 32 E N 3.157 123.392 120.200 0.059 0.000 2.336 32 E HA 0.378 4.727 4.350 -0.000 0.000 0.267 32 E C -1.385 175.263 176.600 0.081 0.000 0.906 32 E CA -1.070 55.369 56.400 0.065 0.000 0.781 32 E CB 2.411 32.153 29.700 0.070 0.000 1.261 32 E HN 0.383 nan 8.360 nan 0.000 0.436 33 K N 1.378 121.826 120.400 0.080 0.000 2.293 33 K HA 0.287 4.607 4.320 -0.000 0.000 0.267 33 K C -1.267 175.411 176.600 0.130 0.000 1.010 33 K CA -0.222 56.123 56.287 0.097 0.000 0.875 33 K CB 1.086 33.627 32.500 0.068 0.000 1.106 33 K HN 0.347 nan 8.250 nan 0.000 0.450 34 T N 3.318 117.991 114.554 0.198 0.000 2.756 34 T HA 0.186 4.536 4.350 -0.000 0.000 0.290 34 T C -0.576 174.303 174.700 0.297 0.000 0.985 34 T CA -0.379 61.857 62.100 0.227 0.000 0.955 34 T CB 1.247 70.255 68.868 0.234 0.000 0.930 34 T HN 0.470 nan 8.240 nan 0.000 0.451 35 T N 4.905 119.588 114.554 0.216 0.000 2.799 35 T HA 0.570 4.919 4.350 -0.000 0.000 0.286 35 T C -0.677 174.170 174.700 0.245 0.000 0.973 35 T CA -0.455 61.752 62.100 0.178 0.000 1.035 35 T CB 0.072 68.992 68.868 0.087 0.000 0.932 35 T HN 0.642 nan 8.240 nan 0.000 0.469 36 Y N 0.499 120.843 120.300 0.073 0.000 2.625 36 Y HA 0.724 5.273 4.550 -0.000 0.000 0.338 36 Y C -0.968 174.972 175.900 0.067 0.000 1.123 36 Y CA -1.719 56.420 58.100 0.064 0.000 1.046 36 Y CB 1.602 40.083 38.460 0.033 0.000 1.299 36 Y HN 0.494 nan 8.280 nan 0.000 0.464 37 M N 3.799 123.488 119.600 0.149 0.000 2.238 37 M HA 0.303 4.783 4.480 -0.000 0.000 0.350 37 M C -1.326 175.061 176.300 0.144 0.000 1.138 37 M CA -0.603 54.738 55.300 0.069 0.000 1.040 37 M CB 0.994 33.679 32.600 0.142 0.000 1.639 37 M HN 0.988 nan 8.290 nan 0.000 0.451 38 D N 5.029 125.460 120.400 0.051 0.000 2.423 38 D HA 0.383 5.022 4.640 -0.000 0.000 0.255 38 D C -2.331 174.015 176.300 0.075 0.000 1.174 38 D CA -1.809 52.250 54.000 0.099 0.000 1.008 38 D CB -0.138 40.705 40.800 0.071 0.000 1.101 38 D HN 0.265 nan 8.370 nan 0.000 0.516 39 P HA -0.155 nan 4.420 nan 0.000 0.217 39 P C 1.208 178.537 177.300 0.048 0.000 1.148 39 P CA 2.293 65.421 63.100 0.047 0.000 0.828 39 P CB -0.200 31.517 31.700 0.028 0.000 0.783 40 T N -5.573 109.004 114.554 0.038 0.000 3.113 40 T HA 0.241 4.591 4.350 -0.000 0.000 0.256 40 T C 1.506 176.223 174.700 0.029 0.000 1.131 40 T CA 0.714 62.831 62.100 0.029 0.000 1.074 40 T CB -0.845 68.035 68.868 0.020 0.000 0.944 40 T HN 0.249 nan 8.240 nan 0.000 0.516 41 G N 1.050 109.872 108.800 0.037 0.000 2.159 41 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.227 41 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.227 41 G C -0.110 174.796 174.900 0.010 0.000 0.986 41 G CA 0.100 45.221 45.100 0.033 0.000 0.651 41 G HN 0.828 nan 8.290 nan 0.000 0.523 42 K N 1.017 121.415 120.400 -0.004 0.000 2.205 42 K HA 0.508 4.828 4.320 -0.000 0.000 0.279 42 K C -0.105 176.449 176.600 -0.077 0.000 1.027 42 K CA -0.182 56.086 56.287 -0.030 0.000 0.932 42 K CB 0.458 32.942 32.500 -0.027 0.000 1.032 42 K HN 0.011 nan 8.250 nan 0.000 0.466 43 T N 4.910 119.413 114.554 -0.084 0.000 2.737 43 T HA 0.236 4.585 4.350 -0.000 0.000 0.296 43 T C -0.167 174.412 174.700 -0.201 0.000 0.922 43 T CA -0.212 61.807 62.100 -0.136 0.000 1.079 43 T CB 0.352 69.175 68.868 -0.075 0.000 0.892 43 T HN 0.513 nan 8.240 nan 0.000 0.514 44 R N 1.398 121.644 120.500 -0.424 0.000 2.902 44 R HA 0.747 5.086 4.340 -0.000 0.000 0.258 44 R C 0.138 176.231 176.300 -0.344 0.000 1.071 44 R CA -0.947 54.901 56.100 -0.420 0.000 1.024 44 R CB 1.584 31.560 30.300 -0.540 0.000 1.184 44 R HN 0.684 nan 8.270 nan 0.000 0.492 45 T N -2.837 111.714 114.554 -0.005 0.000 2.916 45 T HA 0.577 4.927 4.350 -0.000 0.000 0.292 45 T C -1.080 173.907 174.700 0.478 0.000 1.064 45 T CA -0.810 61.414 62.100 0.207 0.000 1.011 45 T CB 2.233 71.162 68.868 0.103 0.000 1.152 45 T HN 0.605 nan 8.240 nan 0.000 0.510 46 W N 0.674 122.094 121.300 0.201 0.000 3.479 46 W HA 0.350 5.010 4.660 -0.000 0.000 0.304 46 W C -1.668 174.899 176.519 0.081 0.000 1.243 46 W CA -0.592 56.841 57.345 0.147 0.000 1.202 46 W CB 1.904 31.448 29.460 0.140 0.000 1.346 46 W HN 0.910 nan 8.180 nan 0.000 0.539 47 E N 3.030 123.149 120.200 -0.135 0.000 2.014 47 E HA 0.296 4.646 4.350 -0.000 0.000 0.275 47 E C -0.330 176.351 176.600 0.134 0.000 0.997 47 E CA -0.078 56.313 56.400 -0.015 0.000 0.804 47 E CB 1.352 30.980 29.700 -0.119 0.000 1.090 47 E HN 0.085 nan 8.360 nan 0.000 0.401 48 S N 1.577 117.418 115.700 0.234 0.000 2.565 48 S HA 0.426 4.896 4.470 -0.000 0.000 0.290 48 S C -0.110 174.569 174.600 0.131 0.000 1.150 48 S CA -0.792 57.554 58.200 0.244 0.000 1.058 48 S CB 1.716 65.043 63.200 0.212 0.000 1.032 48 S HN 0.192 nan 8.310 nan 0.000 0.510 49 V N 2.943 122.924 119.914 0.113 0.000 2.513 49 V HA 0.539 4.659 4.120 -0.000 0.000 0.299 49 V C -0.273 175.860 176.094 0.064 0.000 1.035 49 V CA -0.571 61.775 62.300 0.077 0.000 0.889 49 V CB 1.486 33.350 31.823 0.067 0.000 0.988 49 V HN 0.787 nan 8.190 nan 0.000 0.440 50 K N 3.636 124.070 120.400 0.058 0.000 2.502 50 K HA 0.595 4.915 4.320 -0.000 0.000 0.257 50 K C -0.929 175.706 176.600 0.058 0.000 0.938 50 K CA -0.975 55.342 56.287 0.051 0.000 0.819 50 K CB 2.952 35.478 32.500 0.043 0.000 1.333 50 K HN 0.513 nan 8.250 nan 0.000 0.434 51 R N 0.446 120.983 120.500 0.062 0.000 2.490 51 R HA 0.097 4.437 4.340 -0.000 0.000 0.278 51 R C 1.083 177.421 176.300 0.064 0.000 1.069 51 R CA 0.023 56.172 56.100 0.083 0.000 1.080 51 R CB 0.716 31.073 30.300 0.095 0.000 1.030 51 R HN 0.807 nan 8.270 nan 0.000 0.491 52 T N -3.454 111.139 114.554 0.064 0.000 3.081 52 T HA -0.063 4.287 4.350 -0.000 0.000 0.250 52 T C 1.549 176.250 174.700 0.002 0.000 1.100 52 T CA 0.748 62.857 62.100 0.015 0.000 1.038 52 T CB 0.031 68.885 68.868 -0.024 0.000 0.962 52 T HN 0.696 nan 8.240 nan 0.000 0.516 53 T N -0.897 113.683 114.554 0.044 0.000 3.043 53 T HA 0.175 4.525 4.350 -0.000 0.000 0.263 53 T C 1.044 175.769 174.700 0.042 0.000 1.094 53 T CA -0.307 61.819 62.100 0.043 0.000 1.127 53 T CB -0.143 68.809 68.868 0.140 0.000 0.905 53 T HN 0.339 nan 8.240 nan 0.000 0.490 54 R N 1.343 121.869 120.500 0.044 0.000 2.490 54 R HA 0.280 4.620 4.340 -0.000 0.000 0.280 54 R C 0.320 176.634 176.300 0.022 0.000 1.077 54 R CA 0.009 56.131 56.100 0.037 0.000 1.065 54 R CB 0.557 30.880 30.300 0.038 0.000 1.003 54 R HN 0.280 nan 8.270 nan 0.000 0.470 55 K N 1.949 122.362 120.400 0.021 0.000 3.248 55 K HA 0.171 4.491 4.320 -0.000 0.000 0.255 55 K C -0.272 176.337 176.600 0.016 0.000 1.395 55 K CA -0.474 55.821 56.287 0.013 0.000 1.139 55 K CB 0.428 32.933 32.500 0.008 0.000 2.091 55 K HN 0.437 nan 8.250 nan 0.000 0.408 56 E N 2.932 123.142 120.200 0.017 0.000 3.659 56 E HA 0.110 4.460 4.350 -0.000 0.000 0.217 56 E C -0.672 175.942 176.600 0.023 0.000 1.141 56 E CA -0.080 56.330 56.400 0.018 0.000 1.340 56 E CB 1.041 30.749 29.700 0.012 0.000 1.295 56 E HN 0.364 nan 8.360 nan 0.000 0.434 57 Q N -1.460 118.359 119.800 0.032 0.000 2.418 57 Q HA 0.504 4.844 4.340 -0.000 0.000 0.276 57 Q C 0.386 176.424 176.000 0.064 0.000 1.081 57 Q CA -0.730 55.099 55.803 0.044 0.000 0.864 57 Q CB 0.773 29.540 28.738 0.049 0.000 1.384 57 Q HN -0.214 nan 8.270 nan 0.000 0.467 58 T N -0.493 114.122 114.554 0.102 0.000 2.985 58 T HA 0.259 4.609 4.350 -0.000 0.000 0.266 58 T C 0.350 175.153 174.700 0.172 0.000 1.076 58 T CA 0.982 63.188 62.100 0.176 0.000 1.135 58 T CB -0.011 69.037 68.868 0.300 0.000 0.890 58 T HN 0.688 nan 8.240 nan 0.000 0.480 59 A N 0.312 123.225 122.820 0.155 0.000 2.586 59 A HA 0.542 4.862 4.320 -0.000 0.000 0.290 59 A C -0.337 177.290 177.584 0.072 0.000 1.086 59 A CA -0.646 51.429 52.037 0.062 0.000 0.665 59 A CB 0.317 19.289 19.000 -0.047 0.000 1.279 59 A HN 0.014 nan 8.150 nan 0.000 0.423 60 D N -0.194 120.231 120.400 0.042 0.000 2.106 60 D HA 0.260 4.899 4.640 -0.000 0.000 0.191 60 D C 1.174 177.513 176.300 0.065 0.000 0.997 60 D CA 2.956 56.987 54.000 0.051 0.000 0.834 60 D CB 0.100 40.924 40.800 0.040 0.000 0.956 60 D HN 0.920 nan 8.370 nan 0.000 0.448 61 G N -1.800 107.040 108.800 0.067 0.000 2.753 61 G HA2 0.532 4.492 3.960 -0.000 0.000 0.303 61 G HA3 0.532 4.492 3.960 -0.000 0.000 0.303 61 G C -1.519 173.437 174.900 0.094 0.000 1.242 61 G CA -0.156 44.989 45.100 0.075 0.000 0.810 61 G HN 0.321 nan 8.290 nan 0.000 0.515 62 V N -3.092 116.866 119.914 0.073 0.000 3.040 62 V HA 0.963 5.083 4.120 -0.000 0.000 0.312 62 V C -0.240 175.881 176.094 0.045 0.000 1.115 62 V CA -0.599 61.744 62.300 0.072 0.000 0.998 62 V CB 1.351 33.209 31.823 0.058 0.000 1.042 62 V HN 1.982 nan 8.190 nan 0.000 0.433 63 A N 2.260 125.096 122.820 0.026 0.000 2.355 63 A HA 0.882 5.202 4.320 -0.000 0.000 0.317 63 A C -0.740 176.796 177.584 -0.081 0.000 1.094 63 A CA -0.711 51.334 52.037 0.015 0.000 0.764 63 A CB 1.756 20.787 19.000 0.052 0.000 1.230 63 A HN 1.421 nan 8.150 nan 0.000 0.448 64 V N 3.443 123.310 119.914 -0.077 0.000 2.398 64 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 64 V C -0.127 175.769 176.094 -0.330 0.000 1.026 64 V CA -0.160 62.049 62.300 -0.151 0.000 0.868 64 V CB 1.278 33.071 31.823 -0.051 0.000 0.982 64 V HN 0.729 nan 8.190 nan 0.000 0.443 65 I N 7.286 127.560 120.570 -0.493 0.000 2.276 65 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 65 I C -2.397 173.557 176.117 -0.272 0.000 1.109 65 I CA -1.651 59.272 61.300 -0.629 0.000 1.229 65 I CB 1.253 38.758 38.000 -0.825 0.000 1.452 65 I HN 0.422 nan 8.210 nan 0.000 0.497 66 P HA 0.148 nan 4.420 nan 0.000 0.284 66 P C -0.360 176.886 177.300 -0.090 0.000 1.343 66 P CA -0.208 62.836 63.100 -0.093 0.000 0.826 66 P CB 0.919 32.591 31.700 -0.048 0.000 0.956 67 V N 5.688 125.551 119.914 -0.086 0.000 2.353 67 V HA 0.105 4.225 4.120 -0.000 0.000 0.264 67 V C 0.516 176.552 176.094 -0.095 0.000 1.049 67 V CA -0.616 61.650 62.300 -0.058 0.000 0.896 67 V CB 0.701 32.512 31.823 -0.020 0.000 1.025 67 V HN 0.389 nan 8.190 nan 0.000 0.475 68 L N 6.376 127.524 121.223 -0.125 0.000 2.385 68 L HA 0.342 4.682 4.340 -0.000 0.000 0.281 68 L C 0.168 176.990 176.870 -0.080 0.000 1.106 68 L CA 0.652 55.384 54.840 -0.180 0.000 0.856 68 L CB 0.532 42.441 42.059 -0.251 0.000 1.186 68 L HN 0.676 nan 8.230 nan 0.000 0.453 69 Q N 5.723 125.485 119.800 -0.063 0.000 2.333 69 Q HA 0.653 4.993 4.340 -0.000 0.000 0.265 69 Q C -0.918 175.085 176.000 0.005 0.000 0.989 69 Q CA -0.554 55.242 55.803 -0.011 0.000 0.842 69 Q CB 1.910 30.644 28.738 -0.007 0.000 1.262 69 Q HN 0.565 nan 8.270 nan 0.000 0.451 70 R N 0.411 120.936 120.500 0.041 0.000 2.725 70 R HA 0.273 4.613 4.340 -0.000 0.000 0.277 70 R C 0.545 176.882 176.300 0.063 0.000 0.987 70 R CA -0.581 55.563 56.100 0.075 0.000 0.901 70 R CB 1.436 31.824 30.300 0.146 0.000 1.207 70 R HN 0.511 nan 8.270 nan 0.000 0.463 71 T N 0.847 115.423 114.554 0.038 0.000 2.915 71 T HA 0.040 4.390 4.350 -0.000 0.000 0.269 71 T C 1.038 175.699 174.700 -0.065 0.000 1.071 71 T CA 1.385 63.480 62.100 -0.008 0.000 1.132 71 T CB 0.031 68.893 68.868 -0.009 0.000 0.878 71 T HN 0.388 nan 8.240 nan 0.000 0.479 72 L N 0.018 121.184 121.223 -0.094 0.000 2.640 72 L HA 0.322 4.662 4.340 -0.000 0.000 0.230 72 L C 0.434 176.950 176.870 -0.590 0.000 1.123 72 L CA -0.034 54.615 54.840 -0.318 0.000 0.900 72 L CB 0.017 41.855 42.059 -0.368 0.000 1.146 72 L HN 0.294 nan 8.230 nan 0.000 0.484 73 H N -1.968 117.023 119.070 -0.132 0.000 2.865 73 H HA 0.326 4.882 4.556 -0.000 0.000 0.372 73 H C -0.945 174.291 175.328 -0.153 0.000 1.173 73 H CA -0.782 55.168 56.048 -0.164 0.000 1.147 73 H CB 1.468 31.198 29.762 -0.053 0.000 1.805 73 H HN -0.186 nan 8.280 nan 0.000 0.553 74 Y N 0.717 121.093 120.300 0.127 0.000 2.426 74 Y HA -0.029 4.521 4.550 -0.000 0.000 0.344 74 Y C 1.308 177.248 175.900 0.066 0.000 1.256 74 Y CA 0.025 58.167 58.100 0.070 0.000 1.451 74 Y CB 0.511 39.002 38.460 0.051 0.000 1.342 74 Y HN 0.428 nan 8.280 nan 0.000 0.600 75 E N 0.972 121.300 120.200 0.213 0.000 2.413 75 E HA 0.074 4.424 4.350 -0.000 0.000 0.263 75 E C -0.989 175.671 176.600 0.101 0.000 1.015 75 E CA -0.069 56.400 56.400 0.115 0.000 0.916 75 E CB 0.442 30.194 29.700 0.086 0.000 0.947 75 E HN 0.459 nan 8.360 nan 0.000 0.440 76 C N 3.304 122.635 119.300 0.052 0.000 2.614 76 C HA 0.496 4.955 4.460 -0.000 0.000 0.320 76 C C -0.330 174.674 174.990 0.023 0.000 1.200 76 C CA -0.850 58.191 59.018 0.038 0.000 1.700 76 C CB 0.720 28.467 27.740 0.012 0.000 2.275 76 C HN 0.574 nan 8.230 nan 0.000 0.492 77 I N 2.916 123.514 120.570 0.046 0.000 2.321 77 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 77 I C -0.039 176.106 176.117 0.046 0.000 0.998 77 I CA -0.228 61.106 61.300 0.057 0.000 1.227 77 I CB 1.043 39.115 38.000 0.122 0.000 1.368 77 I HN 0.313 nan 8.210 nan 0.000 0.466 78 V N 7.877 127.808 119.914 0.029 0.000 2.427 78 V HA 0.288 4.408 4.120 -0.000 0.000 0.268 78 V C 0.485 176.639 176.094 0.099 0.000 1.046 78 V CA -0.198 62.135 62.300 0.055 0.000 0.970 78 V CB 0.723 32.569 31.823 0.038 0.000 1.001 78 V HN 0.460 nan 8.190 nan 0.000 0.476 79 L N 5.574 126.842 121.223 0.077 0.000 2.303 79 L HA 0.830 5.169 4.340 -0.000 0.000 0.266 79 L C -0.294 176.611 176.870 0.059 0.000 1.011 79 L CA -1.067 53.805 54.840 0.052 0.000 0.818 79 L CB 2.199 44.246 42.059 -0.020 0.000 1.326 79 L HN 0.531 nan 8.230 nan 0.000 0.435 80 V N -1.085 118.857 119.914 0.048 0.000 2.769 80 V HA 0.627 4.746 4.120 -0.000 0.000 0.312 80 V C -0.809 175.319 176.094 0.057 0.000 1.061 80 V CA -0.845 61.491 62.300 0.060 0.000 0.931 80 V CB 1.750 33.613 31.823 0.068 0.000 1.010 80 V HN 0.772 nan 8.190 nan 0.000 0.433 81 K N 3.341 123.792 120.400 0.084 0.000 2.376 81 K HA 0.695 5.015 4.320 -0.000 0.000 0.257 81 K C -0.865 175.857 176.600 0.204 0.000 0.939 81 K CA -0.438 55.923 56.287 0.123 0.000 0.809 81 K CB 1.696 34.258 32.500 0.102 0.000 1.121 81 K HN 1.086 nan 8.250 nan 0.000 0.425 82 Q N 3.190 123.133 119.800 0.240 0.000 2.482 82 Q HA 0.290 4.630 4.340 -0.000 0.000 0.286 82 Q C -1.399 174.679 176.000 0.131 0.000 1.007 82 Q CA -1.004 54.957 55.803 0.263 0.000 0.801 82 Q CB 1.042 29.871 28.738 0.152 0.000 1.455 82 Q HN 0.493 nan 8.270 nan 0.000 0.398 83 F N 2.020 121.812 119.950 -0.262 0.000 2.467 83 F HA 0.368 4.895 4.527 -0.001 0.000 0.362 83 F C -0.506 175.143 175.800 -0.253 0.000 1.090 83 F CA -0.206 57.420 58.000 -0.623 0.000 1.202 83 F CB 0.693 39.205 39.000 -0.814 0.000 1.113 83 F HN 0.382 nan 8.300 nan 0.000 0.541 84 R N 7.978 127.952 120.500 -0.875 0.000 2.320 84 R HA 0.239 4.578 4.340 -0.000 0.000 0.319 84 R C -2.069 173.740 176.300 -0.818 0.000 0.969 84 R CA -2.072 53.668 56.100 -0.601 0.000 0.857 84 R CB 1.021 31.119 30.300 -0.337 0.000 1.160 84 R HN 0.409 nan 8.270 nan 0.000 0.491 85 P HA -0.122 nan 4.420 nan 0.000 0.216 85 P C -1.273 175.894 177.300 -0.222 0.000 1.157 85 P CA 1.358 64.282 63.100 -0.294 0.000 0.880 85 P CB -0.339 31.336 31.700 -0.043 0.000 0.791 86 P HA -0.079 nan 4.420 nan 0.000 0.218 86 P C 1.482 178.699 177.300 -0.138 0.000 1.148 86 P CA 1.417 64.443 63.100 -0.124 0.000 0.822 86 P CB -0.462 31.176 31.700 -0.104 0.000 0.784 87 M N -2.637 116.836 119.600 -0.210 0.000 2.509 87 M HA 0.225 4.705 4.480 -0.000 0.000 0.250 87 M C 1.167 177.350 176.300 -0.194 0.000 1.132 87 M CA 0.924 56.113 55.300 -0.185 0.000 1.080 87 M CB -1.213 31.269 32.600 -0.197 0.000 1.408 87 M HN 0.090 nan 8.290 nan 0.000 0.484 88 G N 1.572 110.198 108.800 -0.290 0.000 2.249 88 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.273 88 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.273 88 G C 0.381 175.209 174.900 -0.120 0.000 1.036 88 G CA 0.362 45.361 45.100 -0.169 0.000 0.824 88 G HN 0.773 nan 8.290 nan 0.000 0.504 89 G N -2.155 106.385 108.800 -0.435 0.000 2.488 89 G HA2 0.578 4.537 3.960 -0.000 0.000 0.301 89 G HA3 0.578 4.537 3.960 -0.000 0.000 0.301 89 G C -1.053 173.678 174.900 -0.282 0.000 1.339 89 G CA -0.853 44.179 45.100 -0.114 0.000 0.803 89 G HN 0.424 nan 8.290 nan 0.000 0.482 90 Y N -0.693 119.637 120.300 0.051 0.000 2.299 90 Y HA 0.556 5.106 4.550 -0.000 0.000 0.326 90 Y C 0.823 176.711 175.900 -0.020 0.000 1.164 90 Y CA -0.174 57.955 58.100 0.047 0.000 1.234 90 Y CB 1.443 39.973 38.460 0.117 0.000 1.219 90 Y HN 0.523 nan 8.280 nan 0.000 0.497 91 C N 4.008 123.369 119.300 0.102 0.000 2.634 91 C HA 0.590 5.049 4.460 -0.000 0.000 0.313 91 C C -0.207 174.807 174.990 0.041 0.000 1.198 91 C CA -1.285 57.751 59.018 0.029 0.000 1.605 91 C CB 0.983 28.698 27.740 -0.040 0.000 2.196 91 C HN 0.644 nan 8.230 nan 0.000 0.486 92 I N 2.755 123.328 120.570 0.005 0.000 2.312 92 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 92 I C -0.076 175.992 176.117 -0.081 0.000 1.008 92 I CA 0.261 61.550 61.300 -0.019 0.000 1.226 92 I CB 0.733 38.719 38.000 -0.023 0.000 1.371 92 I HN 0.752 nan 8.210 nan 0.000 0.468 93 E N 4.968 125.117 120.200 -0.085 0.000 2.433 93 E HA 0.483 4.833 4.350 -0.000 0.000 0.273 93 E C -1.189 175.334 176.600 -0.129 0.000 0.950 93 E CA -0.911 55.406 56.400 -0.138 0.000 0.796 93 E CB 1.938 31.613 29.700 -0.042 0.000 1.330 93 E HN 0.223 nan 8.360 nan 0.000 0.455 94 F N 1.372 121.309 119.950 -0.022 0.000 2.506 94 F HA 0.152 4.679 4.527 -0.000 0.000 0.351 94 F C -1.719 174.070 175.800 -0.018 0.000 1.136 94 F CA -1.605 56.371 58.000 -0.041 0.000 1.298 94 F CB 0.161 39.118 39.000 -0.071 0.000 1.145 94 F HN 0.109 nan 8.300 nan 0.000 0.593 95 P HA 0.145 nan 4.420 nan 0.000 0.264 95 P C -1.103 176.254 177.300 0.096 0.000 1.183 95 P CA 0.242 63.409 63.100 0.112 0.000 0.763 95 P CB 0.636 32.390 31.700 0.091 0.000 0.807 96 A N 2.312 125.172 122.820 0.067 0.000 2.606 96 A HA 0.887 5.206 4.320 -0.000 0.000 0.293 96 A C -0.537 177.068 177.584 0.035 0.000 1.082 96 A CA -0.096 51.973 52.037 0.054 0.000 0.685 96 A CB 1.885 20.924 19.000 0.064 0.000 1.284 96 A HN 0.645 nan 8.150 nan 0.000 0.408 97 G N -0.534 108.285 108.800 0.033 0.000 2.506 97 G HA2 0.545 4.505 3.960 -0.000 0.000 0.292 97 G HA3 0.545 4.505 3.960 -0.000 0.000 0.292 97 G C -1.384 173.538 174.900 0.036 0.000 1.425 97 G CA -0.798 44.318 45.100 0.027 0.000 0.788 97 G HN 0.780 nan 8.290 nan 0.000 0.490 98 L N 0.221 121.467 121.223 0.039 0.000 2.436 98 L HA 0.448 4.787 4.340 -0.000 0.000 0.265 98 L C 0.213 177.110 176.870 0.044 0.000 1.168 98 L CA -0.563 54.307 54.840 0.050 0.000 0.815 98 L CB 1.034 43.131 42.059 0.063 0.000 1.109 98 L HN 0.312 nan 8.230 nan 0.000 0.462 99 I N 1.699 122.298 120.570 0.048 0.000 2.325 99 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 99 I C -0.152 175.984 176.117 0.032 0.000 1.019 99 I CA -0.533 60.789 61.300 0.036 0.000 1.302 99 I CB 0.812 38.836 38.000 0.041 0.000 1.401 99 I HN 0.471 nan 8.210 nan 0.000 0.485 100 D N 5.500 125.913 120.400 0.022 0.000 2.362 100 D HA 0.071 4.711 4.640 -0.000 0.000 0.242 100 D C -0.292 176.017 176.300 0.015 0.000 1.132 100 D CA -0.114 53.899 54.000 0.020 0.000 0.907 100 D CB 0.732 41.541 40.800 0.015 0.000 1.195 100 D HN 0.358 nan 8.370 nan 0.000 0.429 101 D N 0.097 120.506 120.400 0.015 0.000 2.487 101 D HA 0.260 4.900 4.640 -0.000 0.000 0.243 101 D C 1.506 177.809 176.300 0.005 0.000 1.154 101 D CA 0.804 54.810 54.000 0.010 0.000 0.876 101 D CB 0.713 41.519 40.800 0.009 0.000 1.161 101 D HN 0.615 nan 8.370 nan 0.000 0.478 102 G N 2.512 111.313 108.800 0.002 0.000 2.179 102 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 102 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 102 G C 0.377 175.272 174.900 -0.007 0.000 0.977 102 G CA 0.376 45.474 45.100 -0.003 0.000 0.641 102 G HN 0.587 nan 8.290 nan 0.000 0.533 103 E N 1.510 121.705 120.200 -0.007 0.000 2.216 103 E HA 0.537 4.887 4.350 -0.000 0.000 0.279 103 E C 0.986 177.569 176.600 -0.029 0.000 0.997 103 E CA 0.064 56.456 56.400 -0.014 0.000 0.817 103 E CB 0.691 30.386 29.700 -0.007 0.000 1.096 103 E HN 0.352 nan 8.360 nan 0.000 0.393 104 T N 1.547 116.076 114.554 -0.042 0.000 2.868 104 T HA 0.205 4.554 4.350 -0.000 0.000 0.292 104 T C -1.916 172.728 174.700 -0.094 0.000 1.028 104 T CA -1.533 60.522 62.100 -0.075 0.000 1.059 104 T CB 1.180 70.005 68.868 -0.072 0.000 0.991 104 T HN 0.274 nan 8.240 nan 0.000 0.531 105 P HA -0.088 nan 4.420 nan 0.000 0.216 105 P C 1.288 178.527 177.300 -0.101 0.000 1.153 105 P CA 1.094 64.086 63.100 -0.181 0.000 0.858 105 P CB 0.064 31.490 31.700 -0.456 0.000 0.789 106 E N -0.275 119.864 120.200 -0.100 0.000 2.038 106 E HA -0.168 4.181 4.350 -0.000 0.000 0.195 106 E C 2.183 178.758 176.600 -0.041 0.000 1.000 106 E CA 1.715 58.078 56.400 -0.062 0.000 0.803 106 E CB -1.126 28.541 29.700 -0.056 0.000 0.750 106 E HN 0.136 nan 8.360 nan 0.000 0.448 107 A N 0.930 123.726 122.820 -0.039 0.000 1.933 107 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 107 A C 2.362 179.936 177.584 -0.017 0.000 1.175 107 A CA 1.833 53.855 52.037 -0.024 0.000 0.628 107 A CB -0.853 18.133 19.000 -0.022 0.000 0.814 107 A HN 0.290 nan 8.150 nan 0.000 0.444 108 A N -0.178 122.630 122.820 -0.019 0.000 1.933 108 A HA 0.170 4.490 4.320 -0.000 0.000 0.218 108 A C 2.483 180.066 177.584 -0.002 0.000 1.175 108 A CA 2.030 54.063 52.037 -0.006 0.000 0.628 108 A CB -0.928 18.071 19.000 -0.002 0.000 0.814 108 A HN 1.013 nan 8.150 nan 0.000 0.444 109 A N -0.232 122.582 122.820 -0.010 0.000 1.898 109 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 109 A C 2.170 179.752 177.584 -0.003 0.000 1.181 109 A CA 1.429 53.461 52.037 -0.009 0.000 0.620 109 A CB -0.578 18.408 19.000 -0.023 0.000 0.819 109 A HN 0.462 nan 8.150 nan 0.000 0.442 110 L N -1.037 120.182 121.223 -0.006 0.000 2.056 110 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 110 L C 2.812 179.689 176.870 0.011 0.000 1.078 110 L CA 1.785 56.627 54.840 0.003 0.000 0.749 110 L CB -0.502 41.556 42.059 -0.001 0.000 0.901 110 L HN 0.484 nan 8.230 nan 0.000 0.433 111 R N 0.414 120.918 120.500 0.007 0.000 2.073 111 R HA -0.231 4.109 4.340 -0.000 0.000 0.234 111 R C 2.248 178.555 176.300 0.012 0.000 1.134 111 R CA 1.806 57.911 56.100 0.008 0.000 0.952 111 R CB -0.110 30.192 30.300 0.004 0.000 0.850 111 R HN 0.151 nan 8.270 nan 0.000 0.433 112 E N 0.683 120.891 120.200 0.013 0.000 2.085 112 E HA -0.200 4.149 4.350 -0.000 0.000 0.194 112 E C 1.844 178.460 176.600 0.027 0.000 0.994 112 E CA 1.205 57.615 56.400 0.017 0.000 0.801 112 E CB -0.334 29.378 29.700 0.019 0.000 0.743 112 E HN 0.313 nan 8.360 nan 0.000 0.453 113 L N 1.061 122.304 121.223 0.033 0.000 2.017 113 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 113 L C 2.241 179.149 176.870 0.065 0.000 1.073 113 L CA 2.315 57.189 54.840 0.056 0.000 0.745 113 L CB -0.702 41.391 42.059 0.056 0.000 0.894 113 L HN 0.261 nan 8.230 nan 0.000 0.432 114 E N -0.662 119.566 120.200 0.047 0.000 2.077 114 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 114 E C 1.984 178.589 176.600 0.009 0.000 0.989 114 E CA 1.403 57.823 56.400 0.034 0.000 0.800 114 E CB -0.083 29.632 29.700 0.024 0.000 0.746 114 E HN 0.659 nan 8.360 nan 0.000 0.452 115 E N 0.189 120.394 120.200 0.008 0.000 2.077 115 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 115 E C 2.019 178.615 176.600 -0.007 0.000 0.989 115 E CA 1.274 57.671 56.400 -0.005 0.000 0.800 115 E CB 0.010 29.707 29.700 -0.005 0.000 0.746 115 E HN 0.367 nan 8.360 nan 0.000 0.452 116 E N -0.644 119.561 120.200 0.008 0.000 2.190 116 E HA -0.063 4.286 4.350 -0.000 0.000 0.191 116 E C 1.940 178.549 176.600 0.015 0.000 0.978 116 E CA 1.456 57.865 56.400 0.014 0.000 0.839 116 E CB 0.341 30.060 29.700 0.032 0.000 0.787 116 E HN 0.274 nan 8.360 nan 0.000 0.473 117 T N -4.543 110.022 114.554 0.018 0.000 2.954 117 T HA 0.311 4.660 4.350 -0.000 0.000 0.252 117 T C 1.550 176.157 174.700 -0.154 0.000 0.983 117 T CA 0.616 62.710 62.100 -0.010 0.000 0.941 117 T CB 1.065 70.022 68.868 0.148 0.000 1.141 117 T HN 0.218 nan 8.240 nan 0.000 0.500 118 G N 0.609 109.352 108.800 -0.096 0.000 2.217 118 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 118 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 118 G C -0.157 174.667 174.900 -0.127 0.000 0.990 118 G CA 0.004 45.022 45.100 -0.138 0.000 0.627 118 G HN 0.594 nan 8.290 nan 0.000 0.522 119 Y N 1.350 121.651 120.300 0.001 0.000 2.411 119 Y HA 0.494 5.043 4.550 -0.001 0.000 0.333 119 Y C 1.137 177.036 175.900 -0.002 0.000 1.186 119 Y CA 0.096 58.196 58.100 -0.000 0.000 1.381 119 Y CB 0.727 39.187 38.460 0.000 0.000 1.273 119 Y HN 0.052 nan 8.280 nan 0.000 0.546 120 K N 2.512 123.022 120.400 0.184 0.000 2.316 120 K HA 0.543 4.863 4.320 -0.000 0.000 0.267 120 K C 0.203 176.847 176.600 0.073 0.000 1.025 120 K CA -0.443 55.902 56.287 0.095 0.000 0.896 120 K CB 1.223 33.760 32.500 0.062 0.000 1.124 120 K HN 0.852 nan 8.250 nan 0.000 0.451 121 G N 1.730 110.558 108.800 0.046 0.000 2.820 121 G HA2 0.405 4.365 3.960 -0.000 0.000 0.291 121 G HA3 0.405 4.365 3.960 -0.000 0.000 0.291 121 G C -1.043 173.858 174.900 0.003 0.000 1.323 121 G CA -0.497 44.612 45.100 0.014 0.000 1.055 121 G HN 0.488 nan 8.290 nan 0.000 0.520 122 D N -0.088 120.307 120.400 -0.009 0.000 2.619 122 D HA 0.251 4.891 4.640 -0.000 0.000 0.241 122 D C -0.158 176.131 176.300 -0.019 0.000 1.087 122 D CA -0.382 53.611 54.000 -0.011 0.000 0.851 122 D CB 2.494 43.288 40.800 -0.009 0.000 1.474 122 D HN 0.030 nan 8.370 nan 0.000 0.478 123 I N 1.755 122.313 120.570 -0.019 0.000 2.587 123 I HA 0.022 4.192 4.170 -0.000 0.000 0.284 123 I C 1.290 177.394 176.117 -0.022 0.000 1.134 123 I CA 0.296 61.581 61.300 -0.024 0.000 1.410 123 I CB 0.541 38.526 38.000 -0.025 0.000 1.392 123 I HN 0.517 nan 8.210 nan 0.000 0.545 124 A N 6.741 129.546 122.820 -0.026 0.000 1.942 124 A HA 0.151 4.471 4.320 -0.000 0.000 0.209 124 A C 0.527 178.101 177.584 -0.017 0.000 1.214 124 A CA 0.493 52.518 52.037 -0.020 0.000 0.686 124 A CB 0.304 19.291 19.000 -0.021 0.000 0.871 124 A HN 0.817 nan 8.150 nan 0.000 0.460 125 E N -2.761 117.426 120.200 -0.022 0.000 2.403 125 E HA 0.458 4.808 4.350 -0.000 0.000 0.280 125 E C -1.674 174.913 176.600 -0.021 0.000 1.101 125 E CA -0.912 55.477 56.400 -0.017 0.000 0.856 125 E CB 0.686 30.381 29.700 -0.008 0.000 1.303 125 E HN 0.222 nan 8.360 nan 0.000 0.441 126 C N 1.915 121.208 119.300 -0.010 0.000 2.535 126 C HA 0.705 5.164 4.460 -0.000 0.000 0.319 126 C C -0.040 174.970 174.990 0.035 0.000 1.171 126 C CA 0.182 59.200 59.018 -0.000 0.000 1.394 126 C CB 0.856 28.581 27.740 -0.024 0.000 1.990 126 C HN 0.779 nan 8.230 nan 0.000 0.466 127 S N 6.120 121.858 115.700 0.064 0.000 2.632 127 S HA 0.749 5.219 4.470 -0.000 0.000 0.267 127 S C -2.624 172.072 174.600 0.159 0.000 1.276 127 S CA -0.648 57.597 58.200 0.074 0.000 0.998 127 S CB 0.804 64.026 63.200 0.038 0.000 0.953 127 S HN 0.688 nan 8.310 nan 0.000 0.547 128 P HA 0.335 nan 4.420 nan 0.000 0.277 128 P C -0.849 176.390 177.300 -0.102 0.000 1.276 128 P CA -0.511 62.636 63.100 0.078 0.000 0.788 128 P CB 0.065 31.780 31.700 0.024 0.000 1.114 129 A N 0.449 123.107 122.820 -0.270 0.000 2.492 129 A HA 0.429 4.748 4.320 -0.000 0.000 0.254 129 A C 0.150 177.611 177.584 -0.205 0.000 1.091 129 A CA 0.025 51.794 52.037 -0.447 0.000 0.768 129 A CB -0.916 17.878 19.000 -0.343 0.000 1.028 129 A HN 0.383 nan 8.150 nan 0.000 0.498 130 V N 0.799 120.607 119.914 -0.177 0.000 2.769 130 V HA 0.657 4.777 4.120 -0.000 0.000 0.312 130 V C 0.242 176.293 176.094 -0.072 0.000 1.061 130 V CA -1.080 61.165 62.300 -0.091 0.000 0.931 130 V CB 0.533 32.325 31.823 -0.053 0.000 1.010 130 V HN 1.284 nan 8.190 nan 0.000 0.433 131 C N 4.519 123.789 119.300 -0.050 0.000 2.536 131 C HA 0.553 5.013 4.460 -0.000 0.000 0.396 131 C C 1.515 176.494 174.990 -0.018 0.000 1.279 131 C CA -0.698 58.297 59.018 -0.038 0.000 2.148 131 C CB 0.438 28.153 27.740 -0.043 0.000 2.584 131 C HN 0.944 nan 8.230 nan 0.000 0.579 132 M N 1.209 120.803 119.600 -0.010 0.000 2.287 132 M HA 0.116 4.596 4.480 -0.000 0.000 0.266 132 M C 0.400 176.705 176.300 0.008 0.000 1.079 132 M CA 1.449 56.752 55.300 0.005 0.000 1.146 132 M CB -0.726 31.879 32.600 0.009 0.000 1.374 132 M HN 0.937 nan 8.290 nan 0.000 0.435 133 D N -0.306 120.097 120.400 0.005 0.000 3.036 133 D HA 0.162 4.802 4.640 -0.000 0.000 0.244 133 D C -2.135 174.171 176.300 0.010 0.000 1.337 133 D CA -0.959 53.049 54.000 0.013 0.000 0.829 133 D CB 0.837 41.650 40.800 0.023 0.000 1.478 133 D HN -0.046 nan 8.370 nan 0.000 0.570 134 P HA -0.058 nan 4.420 nan 0.000 0.219 134 P C 1.385 178.651 177.300 -0.057 0.000 1.146 134 P CA 0.841 63.911 63.100 -0.050 0.000 0.808 134 P CB 0.268 31.924 31.700 -0.073 0.000 0.779 135 G N -0.908 107.894 108.800 0.005 0.000 2.598 135 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.215 135 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.215 135 G C 1.308 176.367 174.900 0.265 0.000 1.131 135 G CA 0.271 45.429 45.100 0.096 0.000 0.785 135 G HN 0.272 nan 8.290 nan 0.000 0.539 136 L N 0.012 121.333 121.223 0.163 0.000 2.614 136 L HA 0.428 4.768 4.340 -0.000 0.000 0.185 136 L C 1.167 178.120 176.870 0.139 0.000 1.098 136 L CA 1.266 56.214 54.840 0.180 0.000 0.852 136 L CB 0.353 42.474 42.059 0.103 0.000 1.213 136 L HN 0.173 nan 8.230 nan 0.000 0.491 137 S N -1.027 114.716 115.700 0.073 0.000 2.745 137 S HA 0.357 4.827 4.470 -0.000 0.000 0.306 137 S C 0.111 174.720 174.600 0.014 0.000 1.137 137 S CA -0.104 58.126 58.200 0.050 0.000 0.900 137 S CB 0.987 64.212 63.200 0.043 0.000 1.176 137 S HN 0.371 nan 8.310 nan 0.000 0.520 138 N N -0.699 118.008 118.700 0.011 0.000 2.268 138 N HA 0.108 4.847 4.740 -0.000 0.000 0.204 138 N C -0.258 175.248 175.510 -0.007 0.000 1.124 138 N CA -0.266 52.778 53.050 -0.009 0.000 0.838 138 N CB -1.038 37.445 38.487 -0.005 0.000 0.994 138 N HN 0.479 nan 8.380 nan 0.000 0.489 139 C N 1.938 121.240 119.300 0.003 0.000 2.634 139 C HA 0.420 4.880 4.460 -0.000 0.000 0.418 139 C C 1.080 176.062 174.990 -0.014 0.000 1.373 139 C CA -0.239 58.782 59.018 0.004 0.000 1.756 139 C CB -0.977 26.771 27.740 0.014 0.000 2.589 139 C HN 0.585 nan 8.230 nan 0.000 0.602 140 T N 1.901 116.441 114.554 -0.023 0.000 2.901 140 T HA 0.850 5.199 4.350 -0.000 0.000 0.293 140 T C -0.728 173.936 174.700 -0.060 0.000 1.084 140 T CA -0.685 61.381 62.100 -0.056 0.000 1.008 140 T CB 1.513 70.328 68.868 -0.088 0.000 1.170 140 T HN 0.809 nan 8.240 nan 0.000 0.509 141 I N -2.147 118.363 120.570 -0.100 0.000 3.102 141 I HA 0.590 4.759 4.170 -0.000 0.000 0.310 141 I C -1.229 174.773 176.117 -0.190 0.000 1.246 141 I CA -1.392 59.862 61.300 -0.078 0.000 0.979 141 I CB 2.348 40.345 38.000 -0.005 0.000 1.267 141 I HN 0.651 nan 8.210 nan 0.000 0.451 142 H N 3.501 122.567 119.070 -0.007 0.000 2.488 142 H HA 0.527 5.083 4.556 -0.000 0.000 0.322 142 H C -0.730 174.577 175.328 -0.035 0.000 1.078 142 H CA -0.394 55.643 56.048 -0.018 0.000 1.260 142 H CB 2.301 32.053 29.762 -0.018 0.000 1.425 142 H HN 0.432 nan 8.280 nan 0.000 0.471 143 I N 4.268 124.864 120.570 0.044 0.000 2.322 143 I HA 0.044 4.213 4.170 -0.000 0.000 0.292 143 I C -0.006 176.083 176.117 -0.046 0.000 1.060 143 I CA -0.429 60.848 61.300 -0.037 0.000 1.309 143 I CB 0.701 38.659 38.000 -0.070 0.000 1.415 143 I HN 0.136 nan 8.210 nan 0.000 0.492 144 V N 5.493 125.359 119.914 -0.079 0.000 2.347 144 V HA 0.217 4.337 4.120 -0.000 0.000 0.280 144 V C 0.356 176.373 176.094 -0.129 0.000 1.021 144 V CA -0.565 61.690 62.300 -0.075 0.000 0.847 144 V CB 1.362 33.155 31.823 -0.050 0.000 0.990 144 V HN 0.671 nan 8.190 nan 0.000 0.444 145 T N 5.134 119.622 114.554 -0.109 0.000 2.761 145 T HA 0.462 4.812 4.350 -0.000 0.000 0.296 145 T C -0.118 174.532 174.700 -0.083 0.000 0.934 145 T CA -0.087 61.942 62.100 -0.119 0.000 1.091 145 T CB 0.954 69.777 68.868 -0.076 0.000 0.896 145 T HN 0.385 nan 8.240 nan 0.000 0.515 146 V N 4.316 124.176 119.914 -0.091 0.000 2.531 146 V HA 0.497 4.616 4.120 -0.000 0.000 0.301 146 V C 0.511 176.568 176.094 -0.063 0.000 1.034 146 V CA -1.085 61.177 62.300 -0.063 0.000 0.865 146 V CB 2.078 33.869 31.823 -0.054 0.000 0.995 146 V HN 1.053 nan 8.190 nan 0.000 0.424 147 T N 3.036 117.561 114.554 -0.047 0.000 2.882 147 T HA 0.801 5.151 4.350 -0.000 0.000 0.287 147 T C -0.539 174.127 174.700 -0.058 0.000 0.992 147 T CA -0.459 61.611 62.100 -0.050 0.000 1.076 147 T CB 1.191 70.041 68.868 -0.031 0.000 0.961 147 T HN 0.388 nan 8.240 nan 0.000 0.490 148 I N 2.941 123.457 120.570 -0.090 0.000 2.410 148 I HA 0.284 4.454 4.170 -0.000 0.000 0.286 148 I C 0.030 176.099 176.117 -0.081 0.000 1.009 148 I CA -1.004 60.232 61.300 -0.107 0.000 1.111 148 I CB 1.635 39.477 38.000 -0.264 0.000 1.262 148 I HN 0.609 nan 8.210 nan 0.000 0.443 149 N N 4.972 123.655 118.700 -0.029 0.000 2.421 149 N HA 0.086 4.826 4.740 -0.000 0.000 0.260 149 N C 1.089 176.604 175.510 0.009 0.000 1.173 149 N CA 0.088 53.133 53.050 -0.007 0.000 0.960 149 N CB 1.271 39.763 38.487 0.008 0.000 1.273 149 N HN 0.848 nan 8.380 nan 0.000 0.497 150 G N 2.098 110.894 108.800 -0.007 0.000 2.598 150 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 150 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 150 G C 0.865 175.799 174.900 0.057 0.000 1.131 150 G CA 0.170 45.285 45.100 0.026 0.000 0.785 150 G HN 0.495 nan 8.290 nan 0.000 0.539 151 D N 0.172 120.598 120.400 0.045 0.000 2.271 151 D HA 0.009 4.649 4.640 -0.000 0.000 0.206 151 D C 0.744 177.069 176.300 0.041 0.000 0.967 151 D CA -0.008 54.019 54.000 0.046 0.000 0.867 151 D CB 0.010 40.832 40.800 0.037 0.000 0.960 151 D HN 0.154 nan 8.370 nan 0.000 0.509 152 D N 0.583 121.007 120.400 0.040 0.000 2.493 152 D HA -0.003 4.636 4.640 -0.000 0.000 0.240 152 D C 1.201 177.526 176.300 0.042 0.000 1.142 152 D CA 0.048 54.070 54.000 0.037 0.000 0.872 152 D CB 1.289 42.111 40.800 0.037 0.000 1.173 152 D HN 0.004 nan 8.370 nan 0.000 0.467 153 A N 4.366 127.204 122.820 0.031 0.000 2.032 153 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 153 A C 1.899 179.500 177.584 0.028 0.000 1.165 153 A CA 2.015 54.069 52.037 0.027 0.000 0.645 153 A CB -0.526 18.485 19.000 0.019 0.000 0.807 153 A HN 0.831 nan 8.150 nan 0.000 0.453 154 E N -0.774 119.444 120.200 0.031 0.000 2.150 154 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 154 E C 0.948 177.571 176.600 0.039 0.000 0.985 154 E CA 1.214 57.630 56.400 0.028 0.000 0.814 154 E CB -0.309 29.408 29.700 0.029 0.000 0.752 154 E HN 0.486 nan 8.360 nan 0.000 0.466 155 N N 0.353 119.098 118.700 0.075 0.000 2.280 155 N HA 0.171 4.911 4.740 -0.000 0.000 0.192 155 N C 1.206 176.792 175.510 0.127 0.000 1.109 155 N CA 0.689 53.824 53.050 0.143 0.000 0.855 155 N CB 0.747 39.380 38.487 0.243 0.000 0.974 155 N HN 0.304 nan 8.380 nan 0.000 0.482 156 A N 1.212 124.073 122.820 0.067 0.000 1.902 156 A HA -0.039 4.280 4.320 -0.000 0.000 0.217 156 A C 1.061 178.657 177.584 0.021 0.000 1.181 156 A CA 1.067 53.135 52.037 0.052 0.000 0.623 156 A CB 0.033 19.054 19.000 0.035 0.000 0.818 156 A HN 0.185 nan 8.150 nan 0.000 0.443 157 R N 0.169 120.663 120.500 -0.011 0.000 2.587 157 R HA 0.320 4.660 4.340 -0.000 0.000 0.283 157 R C -2.952 173.290 176.300 -0.097 0.000 1.472 157 R CA -1.746 54.328 56.100 -0.043 0.000 1.578 157 R CB 0.328 30.613 30.300 -0.027 0.000 1.130 157 R HN 0.170 nan 8.270 nan 0.000 0.602 158 P HA -0.055 nan 4.420 nan 0.000 0.262 158 P C -0.826 176.343 177.300 -0.218 0.000 1.199 158 P CA 0.104 63.003 63.100 -0.335 0.000 0.763 158 P CB 0.482 31.718 31.700 -0.774 0.000 0.790 159 K N 3.958 124.265 120.400 -0.155 0.000 2.521 159 K HA 0.532 4.852 4.320 -0.000 0.000 0.248 159 K C -2.871 173.678 176.600 -0.085 0.000 0.978 159 K CA -1.971 54.256 56.287 -0.099 0.000 0.947 159 K CB 1.092 33.554 32.500 -0.063 0.000 1.165 159 K HN 0.132 nan 8.250 nan 0.000 0.445 160 P HA 0.209 nan 4.420 nan 0.000 0.286 160 P C -0.773 176.504 177.300 -0.039 0.000 1.293 160 P CA -0.702 62.364 63.100 -0.057 0.000 0.770 160 P CB 0.439 32.110 31.700 -0.047 0.000 1.206 161 K N -0.092 120.289 120.400 -0.033 0.000 2.956 161 K HA 0.296 4.616 4.320 -0.000 0.000 0.239 161 K C -2.733 173.843 176.600 -0.040 0.000 1.253 161 K CA -1.230 55.038 56.287 -0.032 0.000 0.963 161 K CB 0.308 32.792 32.500 -0.026 0.000 1.297 161 K HN 0.288 nan 8.250 nan 0.000 0.566 162 P HA 0.034 nan 4.420 nan 0.000 0.270 162 P C 1.013 178.255 177.300 -0.097 0.000 1.227 162 P CA 0.027 63.076 63.100 -0.086 0.000 0.788 162 P CB 0.757 32.380 31.700 -0.129 0.000 0.926 163 G N 0.263 108.998 108.800 -0.108 0.000 2.713 163 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.170 163 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.170 163 G C 0.868 175.697 174.900 -0.118 0.000 1.724 163 G CA 0.923 45.968 45.100 -0.091 0.000 0.892 163 G HN 0.538 nan 8.290 nan 0.000 0.376 164 D N -0.572 119.749 120.400 -0.131 0.000 2.429 164 D HA 0.155 4.795 4.640 -0.000 0.000 0.242 164 D C 1.537 177.683 176.300 -0.257 0.000 1.076 164 D CA 1.036 54.960 54.000 -0.126 0.000 0.955 164 D CB -0.378 40.388 40.800 -0.058 0.000 1.076 164 D HN 0.367 nan 8.370 nan 0.000 0.448 165 G N 0.477 109.092 108.800 -0.307 0.000 4.487 165 G HA2 0.315 4.275 3.960 -0.000 0.000 0.339 165 G HA3 0.315 4.275 3.960 -0.000 0.000 0.339 165 G C 0.241 174.707 174.900 -0.722 0.000 1.482 165 G CA -0.343 44.411 45.100 -0.576 0.000 1.069 165 G HN 0.157 nan 8.290 nan 0.000 0.515 166 E N 0.717 120.338 120.200 -0.965 0.000 2.134 166 E HA 0.183 4.533 4.350 -0.000 0.000 0.194 166 E C -0.176 176.247 176.600 -0.294 0.000 0.937 166 E CA -0.286 55.841 56.400 -0.456 0.000 0.874 166 E CB 0.099 29.644 29.700 -0.258 0.000 0.853 166 E HN 0.409 nan 8.360 nan 0.000 0.471 167 F N 0.736 120.707 119.950 0.034 0.000 2.576 167 F HA -0.167 4.360 4.527 -0.000 0.000 0.316 167 F C -0.777 175.069 175.800 0.075 0.000 1.063 167 F CA -0.464 57.568 58.000 0.053 0.000 1.093 167 F CB -1.658 37.380 39.000 0.062 0.000 1.399 167 F HN -0.152 nan 8.300 nan 0.000 0.819 168 V N 1.402 121.404 119.914 0.147 0.000 2.459 168 V HA 0.410 4.530 4.120 -0.000 0.000 0.295 168 V C 0.219 176.378 176.094 0.107 0.000 1.029 168 V CA -0.819 61.553 62.300 0.121 0.000 0.874 168 V CB 1.931 33.791 31.823 0.063 0.000 0.985 168 V HN 0.469 nan 8.190 nan 0.000 0.438 169 E N 3.700 123.968 120.200 0.114 0.000 2.191 169 E HA 0.576 4.925 4.350 -0.000 0.000 0.278 169 E C -1.426 175.214 176.600 0.067 0.000 0.972 169 E CA -0.541 55.908 56.400 0.081 0.000 0.804 169 E CB 1.967 31.713 29.700 0.077 0.000 1.110 169 E HN 0.470 nan 8.360 nan 0.000 0.394 170 V N 6.110 126.055 119.914 0.053 0.000 2.439 170 V HA 0.392 4.512 4.120 -0.000 0.000 0.282 170 V C 0.056 176.187 176.094 0.061 0.000 1.039 170 V CA -0.446 61.892 62.300 0.063 0.000 0.913 170 V CB 1.094 32.955 31.823 0.063 0.000 0.983 170 V HN 0.625 nan 8.190 nan 0.000 0.460 171 I N 3.396 124.005 120.570 0.065 0.000 2.497 171 I HA 0.329 4.499 4.170 -0.000 0.000 0.284 171 I C -0.196 175.954 176.117 0.055 0.000 1.060 171 I CA -0.062 61.269 61.300 0.051 0.000 1.071 171 I CB 2.023 40.042 38.000 0.032 0.000 1.216 171 I HN 0.495 nan 8.210 nan 0.000 0.442 172 S N 7.033 122.767 115.700 0.056 0.000 2.480 172 S HA 0.704 5.174 4.470 -0.000 0.000 0.286 172 S C -0.389 174.230 174.600 0.031 0.000 1.180 172 S CA -0.491 57.736 58.200 0.045 0.000 1.075 172 S CB 1.046 64.273 63.200 0.045 0.000 0.996 172 S HN 0.342 nan 8.310 nan 0.000 0.487 173 L N 4.006 125.247 121.223 0.030 0.000 2.386 173 L HA 0.483 4.822 4.340 -0.000 0.000 0.271 173 L C -2.611 174.282 176.870 0.037 0.000 0.993 173 L CA -2.718 52.138 54.840 0.028 0.000 0.819 173 L CB 2.101 44.169 42.059 0.015 0.000 1.294 173 L HN 0.338 nan 8.230 nan 0.000 0.414 174 P HA 0.016 nan 4.420 nan 0.000 0.264 174 P C 0.100 177.413 177.300 0.023 0.000 1.193 174 P CA 0.027 63.157 63.100 0.049 0.000 0.763 174 P CB 0.740 32.463 31.700 0.038 0.000 0.810 175 K N 3.548 123.970 120.400 0.038 0.000 2.147 175 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 175 K C 1.289 177.871 176.600 -0.030 0.000 1.049 175 K CA 1.527 57.834 56.287 0.034 0.000 0.936 175 K CB -0.156 32.381 32.500 0.060 0.000 0.722 175 K HN 0.480 nan 8.250 nan 0.000 0.446 176 N N -0.222 118.430 118.700 -0.080 0.000 2.521 176 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 176 N C -0.050 175.383 175.510 -0.129 0.000 1.146 176 N CA 0.968 53.934 53.050 -0.139 0.000 0.893 176 N CB 0.364 38.694 38.487 -0.262 0.000 0.975 176 N HN 0.090 nan 8.380 nan 0.000 0.451 177 D N -1.397 118.946 120.400 -0.095 0.000 2.740 177 D HA 0.096 4.736 4.640 -0.000 0.000 0.305 177 D C 0.871 177.130 176.300 -0.068 0.000 1.583 177 D CA -0.344 53.607 54.000 -0.082 0.000 0.790 177 D CB -0.100 40.657 40.800 -0.072 0.000 1.187 177 D HN 0.013 nan 8.370 nan 0.000 0.447 178 L N 0.607 121.788 121.223 -0.069 0.000 1.989 178 L HA -0.003 4.336 4.340 -0.000 0.000 0.211 178 L C 1.972 178.771 176.870 -0.119 0.000 1.071 178 L CA 1.754 56.556 54.840 -0.064 0.000 0.749 178 L CB -0.690 41.352 42.059 -0.028 0.000 0.890 178 L HN 0.355 nan 8.230 nan 0.000 0.431 179 L N -1.119 119.996 121.223 -0.180 0.000 1.989 179 L HA -0.324 4.016 4.340 -0.000 0.000 0.211 179 L C 2.565 179.347 176.870 -0.145 0.000 1.071 179 L CA 1.627 56.306 54.840 -0.269 0.000 0.749 179 L CB -0.288 41.593 42.059 -0.296 0.000 0.890 179 L HN 0.350 nan 8.230 nan 0.000 0.431 180 Q N -0.437 119.310 119.800 -0.088 0.000 2.096 180 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 180 Q C 2.238 178.224 176.000 -0.023 0.000 0.982 180 Q CA 1.586 57.365 55.803 -0.039 0.000 0.850 180 Q CB -0.206 28.513 28.738 -0.033 0.000 0.901 180 Q HN 0.337 nan 8.270 nan 0.000 0.422 181 R N 0.017 120.497 120.500 -0.033 0.000 2.115 181 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 181 R C 2.200 178.495 176.300 -0.009 0.000 1.111 181 R CA 0.896 56.987 56.100 -0.016 0.000 0.976 181 R CB -0.598 29.693 30.300 -0.016 0.000 0.870 181 R HN 0.342 nan 8.270 nan 0.000 0.445 182 L N 0.586 121.795 121.223 -0.024 0.000 2.056 182 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 182 L C 1.861 178.768 176.870 0.062 0.000 1.078 182 L CA 1.203 56.047 54.840 0.007 0.000 0.749 182 L CB -0.459 41.583 42.059 -0.028 0.000 0.901 182 L HN 0.037 nan 8.230 nan 0.000 0.433 183 D N 0.330 120.774 120.400 0.073 0.000 2.123 183 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 183 D C 2.211 178.540 176.300 0.048 0.000 0.992 183 D CA 1.554 55.609 54.000 0.091 0.000 0.833 183 D CB -0.075 40.776 40.800 0.085 0.000 0.954 183 D HN 0.313 nan 8.370 nan 0.000 0.455 184 A N 0.586 123.425 122.820 0.030 0.000 1.883 184 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 184 A C 2.408 180.006 177.584 0.022 0.000 1.186 184 A CA 1.046 53.096 52.037 0.022 0.000 0.624 184 A CB -0.841 18.168 19.000 0.014 0.000 0.822 184 A HN 0.234 nan 8.150 nan 0.000 0.444 185 L N -0.499 120.737 121.223 0.021 0.000 2.083 185 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 185 L C 2.477 179.358 176.870 0.020 0.000 1.083 185 L CA 0.946 55.796 54.840 0.018 0.000 0.752 185 L CB -0.531 41.537 42.059 0.014 0.000 0.899 185 L HN 0.252 nan 8.230 nan 0.000 0.433 186 V N -0.060 119.867 119.914 0.021 0.000 2.358 186 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 186 V C 2.680 178.778 176.094 0.006 0.000 1.047 186 V CA 1.807 64.108 62.300 0.002 0.000 1.035 186 V CB -0.772 31.051 31.823 -0.000 0.000 0.658 186 V HN 0.473 nan 8.190 nan 0.000 0.452 187 A N -0.250 122.583 122.820 0.021 0.000 1.929 187 A HA -0.150 4.169 4.320 -0.000 0.000 0.216 187 A C 2.154 179.764 177.584 0.044 0.000 1.176 187 A CA 1.515 53.571 52.037 0.031 0.000 0.628 187 A CB -0.292 18.725 19.000 0.027 0.000 0.816 187 A HN 0.619 nan 8.150 nan 0.000 0.444 188 E N -0.447 119.774 120.200 0.036 0.000 2.122 188 E HA -0.068 4.281 4.350 -0.000 0.000 0.190 188 E C 1.390 178.016 176.600 0.043 0.000 0.977 188 E CA 0.986 57.406 56.400 0.033 0.000 0.820 188 E CB 0.026 29.738 29.700 0.020 0.000 0.770 188 E HN 0.533 nan 8.360 nan 0.000 0.462 189 E N -0.284 119.945 120.200 0.048 0.000 2.460 189 E HA -0.028 4.322 4.350 -0.000 0.000 0.200 189 E C -0.039 176.642 176.600 0.135 0.000 1.011 189 E CA 0.062 56.494 56.400 0.052 0.000 0.912 189 E CB 0.304 30.014 29.700 0.017 0.000 0.953 189 E HN 0.294 nan 8.360 nan 0.000 0.494 190 H N 0.329 119.406 119.070 0.013 0.000 2.826 190 H HA -0.158 4.398 4.556 -0.000 0.000 0.306 190 H C -0.674 174.680 175.328 0.042 0.000 1.235 190 H CA 0.299 56.362 56.048 0.025 0.000 1.150 190 H CB -1.573 28.206 29.762 0.029 0.000 1.409 190 H HN 0.101 nan 8.280 nan 0.000 0.420 191 L N 0.409 121.627 121.223 -0.008 0.000 2.431 191 L HA 0.382 4.721 4.340 -0.000 0.000 0.260 191 L C 0.817 177.645 176.870 -0.070 0.000 1.098 191 L CA -0.319 54.524 54.840 0.006 0.000 0.800 191 L CB 1.419 43.498 42.059 0.033 0.000 1.210 191 L HN 0.168 nan 8.230 nan 0.000 0.465 192 T N 0.801 115.331 114.554 -0.040 0.000 2.791 192 T HA 0.403 4.753 4.350 -0.000 0.000 0.288 192 T C -0.398 174.278 174.700 -0.040 0.000 0.999 192 T CA -0.436 61.624 62.100 -0.066 0.000 0.952 192 T CB 1.401 70.222 68.868 -0.080 0.000 0.938 192 T HN 0.130 nan 8.240 nan 0.000 0.444 193 V N 3.243 123.137 119.914 -0.032 0.000 2.649 193 V HA 0.184 4.304 4.120 -0.000 0.000 0.292 193 V C 0.683 176.760 176.094 -0.028 0.000 1.055 193 V CA -0.642 61.653 62.300 -0.009 0.000 1.023 193 V CB 1.228 33.101 31.823 0.083 0.000 0.992 193 V HN 0.865 nan 8.190 nan 0.000 0.480 194 D N 2.813 123.181 120.400 -0.054 0.000 2.399 194 D HA 0.309 4.948 4.640 -0.000 0.000 0.241 194 D C 1.032 177.325 176.300 -0.011 0.000 1.133 194 D CA 0.545 54.513 54.000 -0.055 0.000 0.890 194 D CB 1.499 42.239 40.800 -0.099 0.000 1.201 194 D HN 0.624 nan 8.370 nan 0.000 0.432 195 A N 3.672 126.496 122.820 0.006 0.000 1.972 195 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 195 A C 2.083 179.725 177.584 0.097 0.000 1.169 195 A CA 1.262 53.325 52.037 0.043 0.000 0.635 195 A CB -0.280 18.734 19.000 0.024 0.000 0.810 195 A HN 0.686 nan 8.150 nan 0.000 0.446 196 R N -0.857 119.699 120.500 0.093 0.000 2.075 196 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 196 R C 2.018 178.439 176.300 0.202 0.000 1.126 196 R CA 1.336 57.547 56.100 0.186 0.000 0.963 196 R CB -0.524 29.929 30.300 0.255 0.000 0.858 196 R HN 0.345 nan 8.270 nan 0.000 0.435 197 V N -0.119 119.730 119.914 -0.109 0.000 2.332 197 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 197 V C 1.806 177.890 176.094 -0.016 0.000 1.055 197 V CA 1.773 63.836 62.300 -0.396 0.000 1.038 197 V CB -0.502 30.948 31.823 -0.623 0.000 0.651 197 V HN 0.322 nan 8.190 nan 0.000 0.450 198 Y N 0.643 120.913 120.300 -0.051 0.000 2.263 198 Y HA -0.174 4.376 4.550 -0.000 0.000 0.292 198 Y C 2.782 178.699 175.900 0.028 0.000 1.130 198 Y CA 1.655 59.747 58.100 -0.014 0.000 1.179 198 Y CB 0.004 38.446 38.460 -0.029 0.000 0.998 198 Y HN 0.197 nan 8.280 nan 0.000 0.532 199 S N -0.680 115.163 115.700 0.239 0.000 2.382 199 S HA -0.252 4.218 4.470 -0.000 0.000 0.228 199 S C 1.668 176.348 174.600 0.133 0.000 1.027 199 S CA 1.494 59.801 58.200 0.179 0.000 0.991 199 S CB -0.711 62.593 63.200 0.174 0.000 0.823 199 S HN 0.628 nan 8.310 nan 0.000 0.469 200 Y N 2.192 122.534 120.300 0.071 0.000 2.145 200 Y HA -0.130 4.419 4.550 -0.001 0.000 0.286 200 Y C 2.452 178.330 175.900 -0.036 0.000 1.145 200 Y CA 1.092 59.237 58.100 0.074 0.000 1.148 200 Y CB -0.704 37.906 38.460 0.250 0.000 0.981 200 Y HN 0.225 nan 8.280 nan 0.000 0.507 201 A N -0.027 122.795 122.820 0.003 0.000 1.933 201 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 201 A C 2.279 179.667 177.584 -0.327 0.000 1.175 201 A CA 1.699 53.620 52.037 -0.194 0.000 0.628 201 A CB -1.100 17.702 19.000 -0.329 0.000 0.814 201 A HN 0.558 nan 8.150 nan 0.000 0.444 202 L N -0.900 120.121 121.223 -0.338 0.000 2.046 202 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 202 L C 3.081 179.571 176.870 -0.633 0.000 1.077 202 L CA 1.092 55.649 54.840 -0.472 0.000 0.747 202 L CB -0.416 41.506 42.059 -0.229 0.000 0.896 202 L HN 0.451 nan 8.230 nan 0.000 0.432 203 A N -0.178 122.446 122.820 -0.328 0.000 1.930 203 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 203 A C 2.214 179.654 177.584 -0.240 0.000 1.175 203 A CA 1.096 53.005 52.037 -0.215 0.000 0.627 203 A CB -0.601 18.303 19.000 -0.158 0.000 0.815 203 A HN 0.343 nan 8.150 nan 0.000 0.443 204 L N -0.436 120.596 121.223 -0.318 0.000 2.042 204 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 204 L C 2.669 179.427 176.870 -0.186 0.000 1.076 204 L CA 2.103 56.789 54.840 -0.257 0.000 0.749 204 L CB -0.452 41.452 42.059 -0.259 0.000 0.893 204 L HN 0.516 nan 8.230 nan 0.000 0.432 205 K N -0.173 120.085 120.400 -0.236 0.000 2.025 205 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 205 K C 2.002 178.560 176.600 -0.070 0.000 1.049 205 K CA 1.467 57.647 56.287 -0.179 0.000 0.933 205 K CB -0.168 32.188 32.500 -0.241 0.000 0.714 205 K HN 0.434 nan 8.250 nan 0.000 0.438 206 H N -0.800 118.231 119.070 -0.064 0.000 2.456 206 H HA -0.032 4.524 4.556 -0.000 0.000 0.296 206 H C 1.837 177.136 175.328 -0.049 0.000 1.079 206 H CA 0.631 56.651 56.048 -0.047 0.000 1.322 206 H CB 0.164 29.903 29.762 -0.039 0.000 1.388 206 H HN 0.373 nan 8.280 nan 0.000 0.538 207 A N 0.208 123.051 122.820 0.039 0.000 2.021 207 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 207 A C 0.486 178.061 177.584 -0.014 0.000 1.163 207 A CA 0.118 52.155 52.037 -0.001 0.000 0.676 207 A CB 0.223 19.200 19.000 -0.038 0.000 0.818 207 A HN 0.435 nan 8.150 nan 0.000 0.453 208 N N 0.000 118.684 118.700 -0.026 0.000 1.763 208 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 208 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 208 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 208 N HN 0.000 nan 8.380 nan 0.000 0.667