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 1qgh_1_I DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.120 176.094 0.043 0.000 1.182 7 V CA 0.000 62.325 62.300 0.042 0.000 1.235 7 V CB 0.000 31.843 31.823 0.033 0.000 1.184 8 D N 0.122 120.558 120.400 0.061 0.000 2.419 8 D HA 0.379 5.085 4.640 0.110 0.000 0.234 8 D C 0.747 177.101 176.300 0.091 0.000 1.014 8 D CA 0.470 54.501 54.000 0.050 0.000 0.919 8 D CB 1.946 42.767 40.800 0.034 0.000 1.366 8 D HN 0.096 nan 8.370 nan 0.000 0.490 9 T N 1.090 115.680 114.554 0.060 0.000 2.624 9 T HA -0.209 4.207 4.350 0.110 0.000 0.268 9 T C 1.587 176.367 174.700 0.133 0.000 1.041 9 T CA 1.791 63.943 62.100 0.087 0.000 1.159 9 T CB -0.192 68.691 68.868 0.025 0.000 0.863 9 T HN 0.468 nan 8.240 nan 0.000 0.434 10 K N 0.596 121.038 120.400 0.070 0.000 2.020 10 K HA -0.180 4.206 4.320 0.110 0.000 0.212 10 K C 2.487 179.115 176.600 0.047 0.000 1.050 10 K CA 1.658 57.968 56.287 0.039 0.000 0.929 10 K CB -0.256 32.248 32.500 0.007 0.000 0.714 10 K HN 0.269 nan 8.250 nan 0.000 0.443 11 E N 0.278 120.522 120.200 0.073 0.000 2.077 11 E HA -0.164 4.252 4.350 0.110 0.000 0.193 11 E C 1.632 178.320 176.600 0.147 0.000 0.989 11 E CA 1.002 57.456 56.400 0.090 0.000 0.800 11 E CB -0.266 29.492 29.700 0.095 0.000 0.746 11 E HN 0.265 nan 8.360 nan 0.000 0.452 12 F N 0.224 120.207 119.950 0.054 0.000 2.102 12 F HA -0.201 4.393 4.527 0.111 0.000 0.298 12 F C 1.733 177.593 175.800 0.101 0.000 1.105 12 F CA 0.982 59.034 58.000 0.085 0.000 1.239 12 F CB -0.204 38.821 39.000 0.041 0.000 0.991 12 F HN 0.025 nan 8.300 nan 0.000 0.474 13 L N 0.963 122.275 121.223 0.148 0.000 2.012 13 L HA -0.253 4.153 4.340 0.110 0.000 0.210 13 L C 2.219 179.046 176.870 -0.073 0.000 1.073 13 L CA 1.724 56.575 54.840 0.018 0.000 0.748 13 L CB -1.714 40.393 42.059 0.080 0.000 0.891 13 L HN 0.226 nan 8.230 nan 0.000 0.431 14 N N -1.474 117.191 118.700 -0.059 0.000 2.244 14 N HA -0.221 4.585 4.740 0.110 0.000 0.183 14 N C 2.016 177.604 175.510 0.130 0.000 1.016 14 N CA 0.979 53.957 53.050 -0.120 0.000 0.866 14 N CB -0.178 38.039 38.487 -0.449 0.000 0.980 14 N HN 0.495 nan 8.380 nan 0.000 0.430 15 H N -0.099 118.984 119.070 0.021 0.000 2.387 15 H HA -0.035 4.587 4.556 0.111 0.000 0.299 15 H C 0.984 176.281 175.328 -0.053 0.000 1.090 15 H CA 1.144 57.226 56.048 0.057 0.000 1.332 15 H CB 0.481 30.212 29.762 -0.050 0.000 1.386 15 H HN 0.253 nan 8.280 nan 0.000 0.516 16 Q N 0.409 120.035 119.800 -0.291 0.000 2.230 16 Q HA -0.054 4.352 4.340 0.110 0.000 0.202 16 Q C 2.696 178.607 176.000 -0.148 0.000 0.963 16 Q CA 0.624 56.274 55.803 -0.256 0.000 0.866 16 Q CB -0.331 28.274 28.738 -0.222 0.000 0.931 16 Q HN 0.367 nan 8.270 nan 0.000 0.452 17 V N 1.456 121.321 119.914 -0.081 0.000 2.343 17 V HA -0.269 3.917 4.120 0.110 0.000 0.247 17 V C 2.383 178.344 176.094 -0.222 0.000 1.051 17 V CA 1.831 64.079 62.300 -0.087 0.000 1.036 17 V CB -1.097 30.749 31.823 0.037 0.000 0.654 17 V HN 0.325 nan 8.190 nan 0.000 0.451 18 A N 0.347 123.135 122.820 -0.054 0.000 1.858 18 A HA -0.225 4.161 4.320 0.110 0.000 0.216 18 A C 2.104 179.537 177.584 -0.252 0.000 1.190 18 A CA 2.014 53.981 52.037 -0.117 0.000 0.617 18 A CB -0.767 18.245 19.000 0.020 0.000 0.827 18 A HN 0.556 nan 8.150 nan 0.000 0.443 19 N N 0.026 118.557 118.700 -0.282 0.000 2.036 19 N HA -0.157 4.649 4.740 0.110 0.000 0.195 19 N C 1.494 176.906 175.510 -0.164 0.000 1.037 19 N CA 1.431 54.334 53.050 -0.245 0.000 0.855 19 N CB -0.585 37.731 38.487 -0.285 0.000 1.033 19 N HN 0.274 nan 8.380 nan 0.000 0.423 20 L N 1.900 123.034 121.223 -0.148 0.000 2.042 20 L HA -0.091 4.315 4.340 0.110 0.000 0.210 20 L C 1.866 178.628 176.870 -0.180 0.000 1.076 20 L CA 1.381 56.173 54.840 -0.081 0.000 0.749 20 L CB -1.245 40.776 42.059 -0.064 0.000 0.893 20 L HN 0.277 nan 8.230 nan 0.000 0.432 21 N N -0.681 117.805 118.700 -0.357 0.000 2.166 21 N HA -0.124 4.682 4.740 0.110 0.000 0.186 21 N C 1.830 177.229 175.510 -0.186 0.000 1.019 21 N CA 1.313 54.121 53.050 -0.404 0.000 0.856 21 N CB 0.165 38.091 38.487 -0.936 0.000 0.993 21 N HN 0.205 nan 8.380 nan 0.000 0.426 22 V N 1.011 120.850 119.914 -0.126 0.000 2.379 22 V HA -0.165 4.021 4.120 0.110 0.000 0.245 22 V C 2.035 178.137 176.094 0.013 0.000 1.044 22 V CA 1.053 63.336 62.300 -0.028 0.000 1.036 22 V CB -0.635 31.174 31.823 -0.024 0.000 0.664 22 V HN 0.159 nan 8.190 nan 0.000 0.453 23 F N 1.290 121.110 119.950 -0.218 0.000 2.134 23 F HA -0.165 4.432 4.527 0.116 0.000 0.299 23 F C 2.534 178.162 175.800 -0.287 0.000 1.097 23 F CA 2.124 59.962 58.000 -0.271 0.000 1.264 23 F CB -0.909 37.880 39.000 -0.352 0.000 1.001 23 F HN 0.105 nan 8.300 nan 0.000 0.479 24 T N -0.291 114.074 114.554 -0.316 0.000 2.746 24 T HA -0.115 4.301 4.350 0.110 0.000 0.267 24 T C 2.212 176.720 174.700 -0.320 0.000 1.039 24 T CA 1.585 63.364 62.100 -0.535 0.000 1.142 24 T CB -0.452 68.066 68.868 -0.584 0.000 0.866 24 T HN 0.078 nan 8.240 nan 0.000 0.444 25 V N 1.367 121.202 119.914 -0.132 0.000 2.515 25 V HA -0.089 4.097 4.120 0.110 0.000 0.250 25 V C 2.452 178.517 176.094 -0.048 0.000 1.058 25 V CA 1.692 63.986 62.300 -0.009 0.000 1.064 25 V CB -0.498 31.368 31.823 0.072 0.000 0.675 25 V HN 0.469 nan 8.190 nan 0.000 0.461 26 K N 0.189 120.550 120.400 -0.065 0.000 2.097 26 K HA -0.140 4.247 4.320 0.110 0.000 0.206 26 K C 2.074 178.588 176.600 -0.144 0.000 1.049 26 K CA 1.559 57.822 56.287 -0.040 0.000 0.933 26 K CB -0.195 32.329 32.500 0.040 0.000 0.717 26 K HN 0.429 nan 8.250 nan 0.000 0.442 27 I N 0.509 120.886 120.570 -0.321 0.000 2.226 27 I HA -0.283 3.953 4.170 0.110 0.000 0.245 27 I C 2.313 178.244 176.117 -0.309 0.000 1.100 27 I CA 1.037 62.105 61.300 -0.388 0.000 1.374 27 I CB -0.419 37.230 38.000 -0.585 0.000 1.057 27 I HN 0.276 nan 8.210 nan 0.000 0.413 28 H N 0.565 119.382 119.070 -0.421 0.000 2.352 28 H HA -0.224 4.397 4.556 0.108 0.000 0.299 28 H C 2.143 176.935 175.328 -0.893 0.000 1.097 28 H CA 1.722 57.232 56.048 -0.898 0.000 1.311 28 H CB -0.375 28.626 29.762 -1.268 0.000 1.377 28 H HN 0.437 nan 8.280 nan 0.000 0.504 29 Q N 0.455 120.096 119.800 -0.264 0.000 2.045 29 Q HA -0.151 4.255 4.340 0.110 0.000 0.206 29 Q C 2.337 178.403 176.000 0.110 0.000 0.991 29 Q CA 2.004 57.866 55.803 0.099 0.000 0.851 29 Q CB -0.226 28.628 28.738 0.194 0.000 0.911 29 Q HN 0.439 nan 8.270 nan 0.000 0.418 30 I N 0.054 120.632 120.570 0.012 0.000 2.163 30 I HA -0.307 3.929 4.170 0.110 0.000 0.243 30 I C 2.511 178.657 176.117 0.049 0.000 1.085 30 I CA 1.665 62.982 61.300 0.029 0.000 1.347 30 I CB -0.451 37.524 38.000 -0.040 0.000 1.044 30 I HN 0.436 nan 8.210 nan 0.000 0.408 31 H N -0.010 118.971 119.070 -0.148 0.000 2.387 31 H HA -0.218 4.394 4.556 0.094 0.000 0.299 31 H C 1.872 177.275 175.328 0.125 0.000 1.090 31 H CA 1.902 57.877 56.048 -0.122 0.000 1.332 31 H CB -0.031 29.517 29.762 -0.358 0.000 1.386 31 H HN 0.276 nan 8.280 nan 0.000 0.516 32 W N -0.506 120.718 121.300 -0.126 0.000 2.481 32 W HA -0.011 4.702 4.660 0.089 0.000 0.293 32 W C 1.440 177.724 176.519 -0.392 0.000 1.201 32 W CA 0.632 57.772 57.345 -0.341 0.000 1.328 32 W CB -1.042 28.110 29.460 -0.512 0.000 1.112 32 W HN 0.278 nan 8.180 nan 0.000 0.546 33 Y N 0.243 120.559 120.300 0.026 0.000 2.500 33 Y HA 0.094 4.716 4.550 0.120 0.000 0.270 33 Y C 1.601 177.440 175.900 -0.102 0.000 1.134 33 Y CA -0.035 57.928 58.100 -0.228 0.000 1.293 33 Y CB -0.790 37.157 38.460 -0.856 0.000 1.063 33 Y HN -0.220 nan 8.280 nan 0.000 0.534 34 M N 0.668 120.364 119.600 0.160 0.000 2.252 34 M HA 0.310 4.856 4.480 0.110 0.000 0.333 34 M C -0.498 175.941 176.300 0.232 0.000 1.111 34 M CA 0.833 56.255 55.300 0.204 0.000 1.140 34 M CB 0.730 33.451 32.600 0.201 0.000 1.538 34 M HN 0.000 nan 8.290 nan 0.000 0.448 35 R N 1.154 121.766 120.500 0.187 0.000 2.707 35 R HA 0.848 5.254 4.340 0.110 0.000 0.272 35 R C -0.813 175.569 176.300 0.137 0.000 1.011 35 R CA -0.446 55.706 56.100 0.086 0.000 0.893 35 R CB 2.431 32.747 30.300 0.028 0.000 1.233 35 R HN 1.159 nan 8.270 nan 0.000 0.464 36 G N -0.012 108.848 108.800 0.099 0.000 2.357 36 G HA2 -0.093 3.933 3.960 0.110 0.000 0.643 36 G HA3 -0.093 3.933 3.960 0.110 0.000 0.643 36 G C -0.001 175.018 174.900 0.200 0.000 1.358 36 G CA -0.876 44.336 45.100 0.186 0.000 0.986 36 G HN 0.757 nan 8.290 nan 0.000 0.620 37 H N 0.016 119.160 119.070 0.124 0.000 2.489 37 H HA -0.090 4.534 4.556 0.114 0.000 0.295 37 H C 2.062 177.510 175.328 0.200 0.000 1.082 37 H CA 1.712 57.849 56.048 0.148 0.000 1.295 37 H CB 0.291 30.124 29.762 0.118 0.000 1.380 37 H HN 0.456 nan 8.280 nan 0.000 0.548 38 N N 0.334 119.224 118.700 0.317 0.000 2.322 38 N HA -0.019 4.787 4.740 0.110 0.000 0.194 38 N C 1.187 176.814 175.510 0.196 0.000 1.126 38 N CA -0.227 52.993 53.050 0.283 0.000 0.845 38 N CB -0.043 38.661 38.487 0.363 0.000 0.976 38 N HN 0.170 nan 8.380 nan 0.000 0.475 39 F N 1.147 121.097 119.950 0.001 0.000 2.043 39 F HA -0.272 4.304 4.527 0.082 0.000 0.297 39 F C 1.418 177.133 175.800 -0.142 0.000 1.121 39 F CA 1.710 59.609 58.000 -0.168 0.000 1.199 39 F CB -0.291 38.444 39.000 -0.441 0.000 0.968 39 F HN -0.044 nan 8.300 nan 0.000 0.478 40 F N 0.156 120.137 119.950 0.051 0.000 2.095 40 F HA -0.217 4.352 4.527 0.070 0.000 0.298 40 F C 2.941 178.684 175.800 -0.095 0.000 1.104 40 F CA 1.950 59.907 58.000 -0.072 0.000 1.232 40 F CB -1.618 37.438 39.000 0.095 0.000 0.987 40 F HN 0.116 nan 8.300 nan 0.000 0.475 41 T N -0.340 114.308 114.554 0.156 0.000 2.701 41 T HA -0.128 4.288 4.350 0.110 0.000 0.263 41 T C 2.006 176.697 174.700 -0.015 0.000 1.040 41 T CA 1.192 63.336 62.100 0.074 0.000 1.147 41 T CB -0.340 68.584 68.868 0.093 0.000 0.865 41 T HN -0.004 nan 8.240 nan 0.000 0.426 42 L N 0.809 121.999 121.223 -0.055 0.000 2.141 42 L HA 0.099 4.505 4.340 0.110 0.000 0.209 42 L C 2.300 179.111 176.870 -0.097 0.000 1.094 42 L CA 1.704 56.491 54.840 -0.087 0.000 0.763 42 L CB -1.530 40.471 42.059 -0.097 0.000 0.908 42 L HN 0.524 nan 8.230 nan 0.000 0.437 43 H N 0.216 119.071 119.070 -0.358 0.000 2.319 43 H HA -0.162 4.436 4.556 0.071 0.000 0.299 43 H C 2.070 177.362 175.328 -0.060 0.000 1.092 43 H CA 2.204 58.023 56.048 -0.381 0.000 1.302 43 H CB 0.262 29.426 29.762 -0.997 0.000 1.373 43 H HN 0.441 nan 8.280 nan 0.000 0.497 44 E N -0.304 119.858 120.200 -0.063 0.000 2.107 44 E HA -0.136 4.280 4.350 0.110 0.000 0.191 44 E C 2.138 178.686 176.600 -0.087 0.000 0.982 44 E CA 0.922 57.282 56.400 -0.067 0.000 0.809 44 E CB 0.050 29.760 29.700 0.017 0.000 0.756 44 E HN 0.211 nan 8.360 nan 0.000 0.459 45 K N 0.566 120.932 120.400 -0.057 0.000 2.152 45 K HA -0.123 4.263 4.320 0.110 0.000 0.206 45 K C 1.890 178.454 176.600 -0.060 0.000 1.048 45 K CA 1.188 57.459 56.287 -0.028 0.000 0.933 45 K CB 0.049 32.557 32.500 0.014 0.000 0.721 45 K HN 0.028 nan 8.250 nan 0.000 0.447 46 M N 0.744 120.269 119.600 -0.125 0.000 2.175 46 M HA -0.115 4.431 4.480 0.110 0.000 0.264 46 M C 1.298 177.399 176.300 -0.332 0.000 1.063 46 M CA 1.420 56.586 55.300 -0.224 0.000 1.119 46 M CB -0.843 31.635 32.600 -0.203 0.000 1.377 46 M HN 0.112 nan 8.290 nan 0.000 0.415 47 D N 0.970 121.137 120.400 -0.388 0.000 2.123 47 D HA -0.158 4.548 4.640 0.110 0.000 0.196 47 D C 1.512 177.714 176.300 -0.163 0.000 0.992 47 D CA 1.190 54.968 54.000 -0.370 0.000 0.833 47 D CB -0.123 40.489 40.800 -0.313 0.000 0.954 47 D HN 0.315 nan 8.370 nan 0.000 0.455 48 D N -0.106 120.227 120.400 -0.111 0.000 2.117 48 D HA -0.101 4.605 4.640 0.110 0.000 0.198 48 D C 2.183 178.456 176.300 -0.046 0.000 0.982 48 D CA 0.262 54.232 54.000 -0.050 0.000 0.828 48 D CB -0.236 40.557 40.800 -0.013 0.000 0.967 48 D HN 0.135 nan 8.370 nan 0.000 0.464 49 L N 0.049 121.231 121.223 -0.069 0.000 2.046 49 L HA -0.151 4.255 4.340 0.110 0.000 0.208 49 L C 2.243 179.057 176.870 -0.094 0.000 1.077 49 L CA 1.230 56.035 54.840 -0.058 0.000 0.747 49 L CB -0.867 41.075 42.059 -0.195 0.000 0.896 49 L HN 0.070 nan 8.230 nan 0.000 0.432 50 Y N -0.258 119.845 120.300 -0.327 0.000 2.097 50 Y HA -0.329 4.294 4.550 0.122 0.000 0.282 50 Y C 2.708 178.449 175.900 -0.266 0.000 1.152 50 Y CA 2.156 60.011 58.100 -0.407 0.000 1.136 50 Y CB -0.236 37.889 38.460 -0.559 0.000 0.975 50 Y HN 0.148 nan 8.280 nan 0.000 0.498 51 S N -0.257 115.425 115.700 -0.031 0.000 2.382 51 S HA -0.231 4.305 4.470 0.110 0.000 0.228 51 S C 1.919 176.417 174.600 -0.169 0.000 1.027 51 S CA 1.390 59.547 58.200 -0.072 0.000 0.991 51 S CB -0.395 62.795 63.200 -0.017 0.000 0.823 51 S HN 0.650 nan 8.310 nan 0.000 0.469 52 E N 0.405 120.497 120.200 -0.179 0.000 2.047 52 E HA -0.132 4.284 4.350 0.110 0.000 0.191 52 E C 1.443 177.747 176.600 -0.493 0.000 0.987 52 E CA 1.044 57.262 56.400 -0.303 0.000 0.799 52 E CB -0.205 29.309 29.700 -0.311 0.000 0.752 52 E HN 0.525 nan 8.360 nan 0.000 0.449 53 F N 0.478 120.249 119.950 -0.298 0.000 2.325 53 F HA 0.084 4.676 4.527 0.107 0.000 0.299 53 F C 2.312 177.896 175.800 -0.359 0.000 1.090 53 F CA 1.036 58.843 58.000 -0.322 0.000 1.392 53 F CB -0.426 38.376 39.000 -0.330 0.000 1.053 53 F HN 0.163 nan 8.300 nan 0.000 0.521 54 G N -0.381 108.227 108.800 -0.321 0.000 2.408 54 G HA2 -0.181 3.845 3.960 0.110 0.000 0.217 54 G HA3 -0.181 3.845 3.960 0.110 0.000 0.217 54 G C 1.545 176.316 174.900 -0.215 0.000 1.150 54 G CA 0.572 45.476 45.100 -0.328 0.000 0.776 54 G HN 0.338 nan 8.290 nan 0.000 0.542 55 E N -0.065 120.007 120.200 -0.213 0.000 2.152 55 E HA -0.066 4.350 4.350 0.110 0.000 0.192 55 E C 2.584 179.072 176.600 -0.187 0.000 0.983 55 E CA 0.407 56.712 56.400 -0.158 0.000 0.818 55 E CB -0.060 29.561 29.700 -0.132 0.000 0.758 55 E HN 0.480 nan 8.360 nan 0.000 0.467 56 Q N 0.159 119.751 119.800 -0.347 0.000 2.096 56 Q HA -0.182 4.224 4.340 0.110 0.000 0.204 56 Q C 2.259 178.119 176.000 -0.233 0.000 0.982 56 Q CA 1.097 56.569 55.803 -0.552 0.000 0.850 56 Q CB -0.088 28.162 28.738 -0.813 0.000 0.901 56 Q HN 0.288 nan 8.270 nan 0.000 0.422 57 M N 0.814 120.309 119.600 -0.174 0.000 2.065 57 M HA -0.222 4.324 4.480 0.110 0.000 0.259 57 M C 1.418 177.684 176.300 -0.057 0.000 1.069 57 M CA 1.899 57.134 55.300 -0.107 0.000 1.110 57 M CB -0.554 31.957 32.600 -0.148 0.000 1.328 57 M HN 0.104 nan 8.290 nan 0.000 0.405 58 D N -0.105 120.262 120.400 -0.054 0.000 2.182 58 D HA -0.168 4.538 4.640 0.110 0.000 0.201 58 D C 1.765 178.078 176.300 0.022 0.000 0.986 58 D CA 1.459 55.451 54.000 -0.013 0.000 0.847 58 D CB 0.086 40.877 40.800 -0.015 0.000 0.942 58 D HN 0.525 nan 8.370 nan 0.000 0.467 59 E N -0.626 119.602 120.200 0.047 0.000 2.072 59 E HA -0.100 4.316 4.350 0.110 0.000 0.190 59 E C 2.282 178.960 176.600 0.130 0.000 0.982 59 E CA 0.562 57.030 56.400 0.114 0.000 0.803 59 E CB 0.166 30.008 29.700 0.237 0.000 0.755 59 E HN 0.161 nan 8.360 nan 0.000 0.453 60 V N 1.524 121.527 119.914 0.149 0.000 2.295 60 V HA -0.274 3.912 4.120 0.110 0.000 0.246 60 V C 2.361 178.489 176.094 0.056 0.000 1.049 60 V CA 1.925 64.302 62.300 0.129 0.000 1.024 60 V CB -0.677 31.217 31.823 0.119 0.000 0.648 60 V HN 0.313 nan 8.190 nan 0.000 0.447 61 A N -0.440 122.401 122.820 0.034 0.000 1.908 61 A HA -0.261 4.125 4.320 0.110 0.000 0.218 61 A C 2.136 179.732 177.584 0.021 0.000 1.181 61 A CA 1.998 54.048 52.037 0.021 0.000 0.627 61 A CB -0.477 18.540 19.000 0.028 0.000 0.818 61 A HN 0.655 nan 8.150 nan 0.000 0.445 62 E N -1.155 119.062 120.200 0.028 0.000 2.152 62 E HA -0.167 4.249 4.350 0.110 0.000 0.192 62 E C 2.213 178.824 176.600 0.018 0.000 0.983 62 E CA 0.946 57.360 56.400 0.023 0.000 0.818 62 E CB -0.080 29.635 29.700 0.024 0.000 0.758 62 E HN 0.446 nan 8.360 nan 0.000 0.467 63 R N 1.195 121.709 120.500 0.024 0.000 2.115 63 R HA -0.099 4.307 4.340 0.110 0.000 0.226 63 R C 2.049 178.354 176.300 0.007 0.000 1.100 63 R CA 0.761 56.869 56.100 0.013 0.000 0.980 63 R CB -0.570 29.739 30.300 0.015 0.000 0.875 63 R HN 0.179 nan 8.270 nan 0.000 0.445 64 L N -0.200 121.028 121.223 0.008 0.000 2.027 64 L HA -0.034 4.373 4.340 0.110 0.000 0.206 64 L C 1.804 178.668 176.870 -0.010 0.000 1.074 64 L CA 1.606 56.444 54.840 -0.004 0.000 0.745 64 L CB -0.866 41.181 42.059 -0.020 0.000 0.898 64 L HN 0.257 nan 8.230 nan 0.000 0.433 65 L N 0.110 121.329 121.223 -0.007 0.000 2.046 65 L HA -0.101 4.305 4.340 0.110 0.000 0.208 65 L C 2.573 179.440 176.870 -0.004 0.000 1.077 65 L CA 2.050 56.886 54.840 -0.006 0.000 0.747 65 L CB -1.418 40.642 42.059 0.002 0.000 0.896 65 L HN 0.383 nan 8.230 nan 0.000 0.432 66 A N -0.501 122.318 122.820 -0.002 0.000 2.067 66 A HA -0.084 4.302 4.320 0.110 0.000 0.219 66 A C 1.891 179.472 177.584 -0.005 0.000 1.158 66 A CA 1.413 53.449 52.037 -0.003 0.000 0.661 66 A CB -0.824 18.174 19.000 -0.002 0.000 0.801 66 A HN 0.589 nan 8.150 nan 0.000 0.452 67 I N -5.074 115.492 120.570 -0.006 0.000 3.855 67 I HA 0.510 4.746 4.170 0.110 0.000 0.327 67 I C 0.995 177.108 176.117 -0.008 0.000 1.359 67 I CA 0.439 61.734 61.300 -0.007 0.000 1.142 67 I CB -0.208 37.788 38.000 -0.007 0.000 1.041 67 I HN 0.271 nan 8.210 nan 0.000 0.403 68 G N 1.022 109.818 108.800 -0.008 0.000 2.131 68 G HA2 -0.179 3.847 3.960 0.110 0.000 0.223 68 G HA3 -0.179 3.847 3.960 0.110 0.000 0.223 68 G C 0.411 175.303 174.900 -0.014 0.000 0.990 68 G CA -0.221 44.874 45.100 -0.009 0.000 0.671 68 G HN 0.820 nan 8.290 nan 0.000 0.521 69 G N -0.858 107.930 108.800 -0.020 0.000 2.532 69 G HA2 0.666 4.692 3.960 0.110 0.000 0.291 69 G HA3 0.666 4.692 3.960 0.110 0.000 0.291 69 G C -0.168 174.706 174.900 -0.043 0.000 1.349 69 G CA 0.311 45.390 45.100 -0.036 0.000 1.038 69 G HN 0.999 nan 8.290 nan 0.000 0.518 70 S N 1.750 117.405 115.700 -0.075 0.000 2.721 70 S HA 0.436 4.972 4.470 0.110 0.000 0.264 70 S C -2.729 171.787 174.600 -0.138 0.000 1.161 70 S CA -0.610 57.547 58.200 -0.073 0.000 1.113 70 S CB 2.152 65.321 63.200 -0.052 0.000 1.079 70 S HN 0.558 nan 8.310 nan 0.000 0.479 71 P HA 0.281 nan 4.420 nan 0.000 0.272 71 P C -0.534 176.735 177.300 -0.053 0.000 1.223 71 P CA -0.439 62.590 63.100 -0.118 0.000 0.784 71 P CB 0.298 32.005 31.700 0.011 0.000 0.923 72 F N 0.686 120.722 119.950 0.144 0.000 2.545 72 F HA 0.135 4.728 4.527 0.109 0.000 0.348 72 F C 1.623 177.530 175.800 0.178 0.000 1.163 72 F CA 0.700 58.784 58.000 0.140 0.000 1.331 72 F CB -0.165 38.984 39.000 0.249 0.000 1.138 72 F HN 0.345 nan 8.300 nan 0.000 0.602 73 S N -1.114 114.673 115.700 0.145 0.000 2.924 73 S HA 0.342 4.879 4.470 0.110 0.000 0.244 73 S C -0.529 173.919 174.600 -0.253 0.000 0.842 73 S CA -0.137 58.077 58.200 0.024 0.000 1.086 73 S CB -0.351 62.906 63.200 0.095 0.000 1.295 73 S HN 0.796 nan 8.310 nan 0.000 0.500 74 T N -1.360 112.781 114.554 -0.689 0.000 2.923 74 T HA 0.616 5.032 4.350 0.110 0.000 0.311 74 T C 0.574 174.729 174.700 -0.909 0.000 1.183 74 T CA -0.866 60.908 62.100 -0.543 0.000 1.020 74 T CB 0.891 69.588 68.868 -0.285 0.000 1.165 74 T HN -0.060 nan 8.240 nan 0.000 0.482 75 L N 1.379 122.339 121.223 -0.439 0.000 2.081 75 L HA 0.016 4.422 4.340 0.110 0.000 0.212 75 L C 2.750 179.508 176.870 -0.186 0.000 1.080 75 L CA 1.881 56.607 54.840 -0.191 0.000 0.754 75 L CB -0.737 41.326 42.059 0.007 0.000 0.893 75 L HN 0.873 nan 8.230 nan 0.000 0.433 76 K N 0.041 120.325 120.400 -0.194 0.000 2.026 76 K HA -0.209 4.177 4.320 0.110 0.000 0.208 76 K C 2.007 178.490 176.600 -0.195 0.000 1.048 76 K CA 1.651 57.854 56.287 -0.140 0.000 0.929 76 K CB -0.058 32.375 32.500 -0.111 0.000 0.713 76 K HN 0.366 nan 8.250 nan 0.000 0.439 77 E N -0.344 119.673 120.200 -0.305 0.000 2.110 77 E HA -0.176 4.240 4.350 0.110 0.000 0.193 77 E C 1.929 178.303 176.600 -0.377 0.000 0.988 77 E CA 1.272 57.443 56.400 -0.382 0.000 0.804 77 E CB -0.152 29.334 29.700 -0.357 0.000 0.745 77 E HN 0.253 nan 8.360 nan 0.000 0.458 78 F N 0.886 120.711 119.950 -0.208 0.000 2.069 78 F HA -0.175 4.418 4.527 0.110 0.000 0.298 78 F C 2.230 177.936 175.800 -0.157 0.000 1.113 78 F CA 0.878 58.780 58.000 -0.164 0.000 1.214 78 F CB -1.106 37.861 39.000 -0.055 0.000 0.978 78 F HN 0.009 nan 8.300 nan 0.000 0.474 79 L N -0.134 121.130 121.223 0.068 0.000 2.043 79 L HA -0.252 4.154 4.340 0.110 0.000 0.212 79 L C 2.364 179.214 176.870 -0.033 0.000 1.075 79 L CA 1.670 56.520 54.840 0.016 0.000 0.752 79 L CB -0.652 41.411 42.059 0.006 0.000 0.891 79 L HN 0.225 nan 8.230 nan 0.000 0.432 80 E N -0.220 119.926 120.200 -0.090 0.000 2.150 80 E HA -0.185 4.231 4.350 0.110 0.000 0.193 80 E C 1.330 177.867 176.600 -0.105 0.000 0.985 80 E CA 1.359 57.698 56.400 -0.101 0.000 0.814 80 E CB -0.065 29.551 29.700 -0.140 0.000 0.752 80 E HN 0.591 nan 8.360 nan 0.000 0.466 81 N N -0.123 118.478 118.700 -0.165 0.000 2.220 81 N HA 0.128 4.934 4.740 0.110 0.000 0.195 81 N C -0.278 175.273 175.510 0.068 0.000 1.123 81 N CA 0.118 53.125 53.050 -0.072 0.000 0.874 81 N CB 0.788 39.132 38.487 -0.238 0.000 0.995 81 N HN 0.003 nan 8.380 nan 0.000 0.498 82 A N 0.523 123.337 122.820 -0.010 0.000 2.462 82 A HA 0.284 4.670 4.320 0.110 0.000 0.243 82 A C 1.257 178.874 177.584 0.056 0.000 1.076 82 A CA -0.079 51.926 52.037 -0.053 0.000 0.773 82 A CB 0.209 19.171 19.000 -0.063 0.000 1.010 82 A HN 0.327 nan 8.150 nan 0.000 0.493 83 S N 1.285 117.035 115.700 0.083 0.000 2.486 83 S HA 0.073 4.609 4.470 0.110 0.000 0.220 83 S C 0.521 175.125 174.600 0.007 0.000 1.011 83 S CA 0.360 58.637 58.200 0.128 0.000 0.921 83 S CB -0.427 62.928 63.200 0.257 0.000 0.785 83 S HN 0.467 nan 8.310 nan 0.000 0.517 84 V N 3.415 123.291 119.914 -0.063 0.000 2.572 84 V HA 0.222 4.408 4.120 0.110 0.000 0.291 84 V C 0.264 176.329 176.094 -0.049 0.000 1.039 84 V CA 0.013 62.257 62.300 -0.093 0.000 1.055 84 V CB 0.666 32.402 31.823 -0.145 0.000 0.969 84 V HN 0.386 nan 8.190 nan 0.000 0.482 85 E N 4.078 124.252 120.200 -0.043 0.000 2.242 85 E HA 0.494 4.911 4.350 0.110 0.000 0.275 85 E C -0.235 176.361 176.600 -0.006 0.000 1.002 85 E CA -0.404 55.986 56.400 -0.018 0.000 0.841 85 E CB 2.045 31.736 29.700 -0.016 0.000 1.109 85 E HN 0.908 nan 8.360 nan 0.000 0.394 86 E N -0.198 120.009 120.200 0.011 0.000 2.392 86 E HA 0.846 5.262 4.350 0.110 0.000 0.269 86 E C -1.451 175.169 176.600 0.032 0.000 0.924 86 E CA -1.324 55.093 56.400 0.030 0.000 0.784 86 E CB 1.993 31.720 29.700 0.045 0.000 1.292 86 E HN 0.344 nan 8.360 nan 0.000 0.447 87 A N 1.530 124.378 122.820 0.047 0.000 2.555 87 A HA 0.533 4.919 4.320 0.110 0.000 0.297 87 A C -2.753 174.868 177.584 0.062 0.000 1.060 87 A CA -1.322 50.738 52.037 0.039 0.000 0.710 87 A CB 0.972 19.981 19.000 0.014 0.000 1.282 87 A HN 0.577 nan 8.150 nan 0.000 0.399 88 P HA 0.060 nan 4.420 nan 0.000 0.267 88 P C -1.035 176.289 177.300 0.041 0.000 1.200 88 P CA 0.379 63.521 63.100 0.071 0.000 0.772 88 P CB 0.245 31.972 31.700 0.045 0.000 0.855 89 Y N 1.898 122.119 120.300 -0.131 0.000 2.454 89 Y HA 0.215 4.835 4.550 0.117 0.000 0.345 89 Y C 1.357 177.097 175.900 -0.266 0.000 0.970 89 Y CA 0.314 58.240 58.100 -0.290 0.000 1.204 89 Y CB 0.719 38.762 38.460 -0.694 0.000 1.122 89 Y HN 0.472 nan 8.280 nan 0.000 0.514 90 T N 1.640 115.950 114.554 -0.407 0.000 3.234 90 T HA 0.163 4.580 4.350 0.110 0.000 0.235 90 T C 0.578 175.045 174.700 -0.389 0.000 0.971 90 T CA -0.192 61.744 62.100 -0.273 0.000 1.292 90 T CB -0.194 68.573 68.868 -0.168 0.000 0.994 90 T HN 0.372 nan 8.240 nan 0.000 0.412 91 K N 3.121 123.254 120.400 -0.445 0.000 2.202 91 K HA 0.335 4.721 4.320 0.110 0.000 0.264 91 K C -2.863 173.319 176.600 -0.695 0.000 1.010 91 K CA -1.998 54.060 56.287 -0.382 0.000 0.940 91 K CB 0.602 32.949 32.500 -0.255 0.000 0.983 91 K HN 0.095 nan 8.250 nan 0.000 0.475 92 P HA 0.276 nan 4.420 nan 0.000 0.293 92 P C -1.333 175.925 177.300 -0.069 0.000 1.300 92 P CA -0.413 62.622 63.100 -0.108 0.000 0.792 92 P CB 1.184 32.922 31.700 0.063 0.000 0.925 93 K N 0.984 121.428 120.400 0.072 0.000 2.245 93 K HA 0.603 4.989 4.320 0.110 0.000 0.234 93 K C 0.227 176.921 176.600 0.155 0.000 1.021 93 K CA -0.601 55.742 56.287 0.093 0.000 0.898 93 K CB 0.714 33.283 32.500 0.114 0.000 1.163 93 K HN 0.252 nan 8.250 nan 0.000 0.459 94 T N 1.347 115.973 114.554 0.120 0.000 2.913 94 T HA 0.056 4.473 4.350 0.110 0.000 0.287 94 T C 1.130 175.924 174.700 0.156 0.000 1.008 94 T CA -0.490 61.685 62.100 0.125 0.000 1.067 94 T CB 0.841 69.766 68.868 0.095 0.000 0.996 94 T HN 0.537 nan 8.240 nan 0.000 0.513 95 M N 1.918 121.624 119.600 0.178 0.000 2.089 95 M HA -0.155 4.391 4.480 0.110 0.000 0.257 95 M C 1.432 177.876 176.300 0.240 0.000 1.071 95 M CA 1.967 57.399 55.300 0.219 0.000 1.096 95 M CB -0.648 32.122 32.600 0.283 0.000 1.330 95 M HN 0.562 nan 8.290 nan 0.000 0.403 96 D N -0.501 120.035 120.400 0.227 0.000 2.123 96 D HA -0.180 4.526 4.640 0.110 0.000 0.196 96 D C 2.078 178.466 176.300 0.147 0.000 0.992 96 D CA 1.444 55.568 54.000 0.207 0.000 0.833 96 D CB -0.339 40.534 40.800 0.121 0.000 0.954 96 D HN 0.590 nan 8.370 nan 0.000 0.455 97 Q N -0.164 119.706 119.800 0.117 0.000 2.084 97 Q HA -0.072 4.334 4.340 0.110 0.000 0.202 97 Q C 2.458 178.511 176.000 0.088 0.000 0.978 97 Q CA 0.698 56.553 55.803 0.087 0.000 0.844 97 Q CB -0.086 28.697 28.738 0.076 0.000 0.898 97 Q HN 0.336 nan 8.270 nan 0.000 0.426 98 L N -0.168 121.121 121.223 0.111 0.000 2.017 98 L HA -0.189 4.217 4.340 0.110 0.000 0.208 98 L C 2.453 179.341 176.870 0.030 0.000 1.073 98 L CA 0.736 55.628 54.840 0.087 0.000 0.745 98 L CB -0.407 41.717 42.059 0.110 0.000 0.894 98 L HN 0.339 nan 8.230 nan 0.000 0.432 99 M N -0.408 119.230 119.600 0.064 0.000 2.159 99 M HA -0.193 4.353 4.480 0.110 0.000 0.263 99 M C 2.078 178.389 176.300 0.020 0.000 1.063 99 M CA 1.601 56.916 55.300 0.024 0.000 1.110 99 M CB -1.052 31.671 32.600 0.205 0.000 1.374 99 M HN 0.255 nan 8.290 nan 0.000 0.411 100 E N -0.073 120.165 120.200 0.064 0.000 2.150 100 E HA -0.206 4.210 4.350 0.110 0.000 0.193 100 E C 1.684 178.283 176.600 -0.002 0.000 0.985 100 E CA 1.114 57.538 56.400 0.041 0.000 0.814 100 E CB -0.051 29.680 29.700 0.053 0.000 0.752 100 E HN 0.415 nan 8.360 nan 0.000 0.466 101 D N 0.859 121.256 120.400 -0.006 0.000 2.097 101 D HA -0.140 4.566 4.640 0.110 0.000 0.197 101 D C 1.942 178.202 176.300 -0.068 0.000 0.984 101 D CA 0.640 54.625 54.000 -0.025 0.000 0.826 101 D CB -0.149 40.653 40.800 0.003 0.000 0.973 101 D HN 0.094 nan 8.370 nan 0.000 0.460 102 L N 0.224 121.389 121.223 -0.096 0.000 1.990 102 L HA -0.197 4.209 4.340 0.110 0.000 0.213 102 L C 2.455 179.206 176.870 -0.198 0.000 1.072 102 L CA 1.317 56.062 54.840 -0.160 0.000 0.755 102 L CB -0.434 41.417 42.059 -0.347 0.000 0.889 102 L HN 0.014 nan 8.230 nan 0.000 0.432 103 V N 0.020 119.837 119.914 -0.162 0.000 2.407 103 V HA -0.227 3.959 4.120 0.110 0.000 0.248 103 V C 2.629 178.662 176.094 -0.102 0.000 1.055 103 V CA 1.761 64.004 62.300 -0.096 0.000 1.049 103 V CB -1.105 30.723 31.823 0.009 0.000 0.662 103 V HN 0.669 nan 8.190 nan 0.000 0.455 104 G N -0.610 108.131 108.800 -0.097 0.000 2.418 104 G HA2 -0.227 3.799 3.960 0.110 0.000 0.217 104 G HA3 -0.227 3.799 3.960 0.110 0.000 0.217 104 G C 1.686 176.483 174.900 -0.171 0.000 1.158 104 G CA 1.454 46.496 45.100 -0.096 0.000 0.771 104 G HN 0.470 nan 8.290 nan 0.000 0.545 105 T N 1.328 115.732 114.554 -0.251 0.000 2.821 105 T HA 0.006 4.422 4.350 0.110 0.000 0.267 105 T C 2.418 176.775 174.700 -0.573 0.000 1.046 105 T CA 0.705 62.542 62.100 -0.439 0.000 1.139 105 T CB -0.141 68.377 68.868 -0.585 0.000 0.871 105 T HN 0.141 nan 8.240 nan 0.000 0.454 106 L N 0.599 121.537 121.223 -0.475 0.000 2.056 106 L HA -0.081 4.325 4.340 0.110 0.000 0.207 106 L C 2.713 179.439 176.870 -0.240 0.000 1.078 106 L CA 1.400 56.005 54.840 -0.391 0.000 0.749 106 L CB -0.505 41.444 42.059 -0.184 0.000 0.901 106 L HN 0.293 nan 8.230 nan 0.000 0.433 107 E N 0.123 120.229 120.200 -0.157 0.000 2.110 107 E HA -0.265 4.151 4.350 0.110 0.000 0.193 107 E C 2.230 178.766 176.600 -0.107 0.000 0.988 107 E CA 1.126 57.472 56.400 -0.089 0.000 0.804 107 E CB -0.141 29.531 29.700 -0.047 0.000 0.745 107 E HN 0.425 nan 8.360 nan 0.000 0.458 108 L N 0.777 121.907 121.223 -0.155 0.000 2.046 108 L HA -0.198 4.208 4.340 0.110 0.000 0.208 108 L C 2.154 178.941 176.870 -0.137 0.000 1.077 108 L CA 1.159 55.922 54.840 -0.127 0.000 0.747 108 L CB -0.072 41.896 42.059 -0.152 0.000 0.896 108 L HN 0.156 nan 8.230 nan 0.000 0.432 109 L N -0.350 120.708 121.223 -0.276 0.000 2.046 109 L HA -0.232 4.174 4.340 0.110 0.000 0.208 109 L C 2.875 179.531 176.870 -0.356 0.000 1.077 109 L CA 1.453 56.072 54.840 -0.369 0.000 0.747 109 L CB -0.648 41.068 42.059 -0.572 0.000 0.896 109 L HN 0.338 nan 8.230 nan 0.000 0.432 110 R N 0.398 120.757 120.500 -0.235 0.000 2.094 110 R HA -0.212 4.194 4.340 0.110 0.000 0.239 110 R C 1.899 178.218 176.300 0.031 0.000 1.137 110 R CA 2.276 58.321 56.100 -0.093 0.000 0.943 110 R CB -0.280 30.005 30.300 -0.026 0.000 0.850 110 R HN 0.349 nan 8.270 nan 0.000 0.433 111 D N 0.277 120.692 120.400 0.026 0.000 2.117 111 D HA -0.152 4.555 4.640 0.110 0.000 0.197 111 D C 1.834 178.229 176.300 0.158 0.000 0.987 111 D CA 1.339 55.385 54.000 0.077 0.000 0.829 111 D CB -0.205 40.622 40.800 0.046 0.000 0.961 111 D HN 0.477 nan 8.370 nan 0.000 0.460 112 E N -0.312 120.010 120.200 0.204 0.000 2.106 112 E HA -0.156 4.260 4.350 0.110 0.000 0.192 112 E C 2.057 179.035 176.600 0.629 0.000 0.984 112 E CA 0.514 57.144 56.400 0.384 0.000 0.806 112 E CB -0.133 29.791 29.700 0.372 0.000 0.750 112 E HN 0.323 nan 8.360 nan 0.000 0.458 113 Y N 1.519 122.015 120.300 0.326 0.000 2.165 113 Y HA -0.208 4.408 4.550 0.110 0.000 0.286 113 Y C 2.385 178.363 175.900 0.129 0.000 1.155 113 Y CA 1.026 59.335 58.100 0.348 0.000 1.164 113 Y CB -0.552 38.075 38.460 0.278 0.000 0.978 113 Y HN -0.071 nan 8.280 nan 0.000 0.513 114 K N 0.635 121.197 120.400 0.270 0.000 2.074 114 K HA -0.196 4.190 4.320 0.110 0.000 0.209 114 K C 1.769 178.390 176.600 0.036 0.000 1.048 114 K CA 1.653 58.012 56.287 0.120 0.000 0.926 114 K CB -0.331 32.229 32.500 0.100 0.000 0.713 114 K HN 0.246 nan 8.250 nan 0.000 0.444 115 Q N -0.619 119.220 119.800 0.065 0.000 2.050 115 Q HA -0.029 4.378 4.340 0.110 0.000 0.202 115 Q C 2.263 178.111 176.000 -0.252 0.000 0.980 115 Q CA 1.853 57.646 55.803 -0.018 0.000 0.840 115 Q CB -1.122 27.668 28.738 0.087 0.000 0.898 115 Q HN 0.494 nan 8.270 nan 0.000 0.424 116 G N 1.185 109.635 108.800 -0.584 0.000 2.422 116 G HA2 -0.195 3.832 3.960 0.110 0.000 0.218 116 G HA3 -0.195 3.832 3.960 0.110 0.000 0.218 116 G C 1.619 176.148 174.900 -0.619 0.000 1.146 116 G CA 0.644 44.889 45.100 -1.425 0.000 0.769 116 G HN 0.285 nan 8.290 nan 0.000 0.547 117 I N 0.474 120.855 120.570 -0.316 0.000 2.127 117 I HA -0.203 4.034 4.170 0.110 0.000 0.241 117 I C 2.799 178.819 176.117 -0.160 0.000 1.075 117 I CA 1.518 62.709 61.300 -0.181 0.000 1.334 117 I CB -0.335 37.622 38.000 -0.070 0.000 1.040 117 I HN 0.259 nan 8.210 nan 0.000 0.405 118 E N 0.430 120.550 120.200 -0.134 0.000 2.097 118 E HA -0.289 4.127 4.350 0.110 0.000 0.196 118 E C 2.084 178.617 176.600 -0.112 0.000 1.000 118 E CA 1.445 57.786 56.400 -0.099 0.000 0.804 118 E CB -0.238 29.424 29.700 -0.063 0.000 0.740 118 E HN 0.306 nan 8.360 nan 0.000 0.454 119 L N 0.828 121.955 121.223 -0.161 0.000 1.976 119 L HA -0.171 4.235 4.340 0.110 0.000 0.209 119 L C 2.339 179.133 176.870 -0.126 0.000 1.071 119 L CA 2.098 56.851 54.840 -0.146 0.000 0.746 119 L CB -1.022 40.905 42.059 -0.220 0.000 0.890 119 L HN -0.005 nan 8.230 nan 0.000 0.432 120 T N -0.609 113.842 114.554 -0.171 0.000 2.803 120 T HA -0.198 4.218 4.350 0.110 0.000 0.269 120 T C 1.627 176.269 174.700 -0.096 0.000 1.052 120 T CA 1.529 63.549 62.100 -0.133 0.000 1.136 120 T CB -0.344 68.419 68.868 -0.175 0.000 0.864 120 T HN 0.526 nan 8.240 nan 0.000 0.467 121 D N 0.544 120.886 120.400 -0.097 0.000 2.103 121 D HA -0.033 4.674 4.640 0.110 0.000 0.199 121 D C 2.229 178.495 176.300 -0.056 0.000 0.978 121 D CA 1.056 55.014 54.000 -0.070 0.000 0.829 121 D CB -0.005 40.756 40.800 -0.065 0.000 0.981 121 D HN 0.290 nan 8.370 nan 0.000 0.464 122 K N 0.285 120.651 120.400 -0.057 0.000 2.057 122 K HA -0.096 4.290 4.320 0.110 0.000 0.207 122 K C 1.950 178.526 176.600 -0.039 0.000 1.049 122 K CA 0.942 57.204 56.287 -0.042 0.000 0.931 122 K CB 0.037 32.513 32.500 -0.039 0.000 0.714 122 K HN 0.234 nan 8.250 nan 0.000 0.440 123 E N -0.694 119.479 120.200 -0.046 0.000 2.515 123 E HA -0.068 4.348 4.350 0.110 0.000 0.201 123 E C 0.889 177.469 176.600 -0.034 0.000 1.071 123 E CA 0.470 56.848 56.400 -0.037 0.000 0.880 123 E CB 0.091 29.769 29.700 -0.036 0.000 0.828 123 E HN 0.547 nan 8.360 nan 0.000 0.540 124 G N 2.356 111.133 108.800 -0.038 0.000 2.179 124 G HA2 -0.271 3.755 3.960 0.110 0.000 0.260 124 G HA3 -0.271 3.755 3.960 0.110 0.000 0.260 124 G C 0.099 174.977 174.900 -0.037 0.000 0.977 124 G CA 0.298 45.378 45.100 -0.034 0.000 0.641 124 G HN 0.320 nan 8.290 nan 0.000 0.533 125 D N 1.265 121.639 120.400 -0.044 0.000 2.517 125 D HA 0.279 4.986 4.640 0.110 0.000 0.220 125 D C 1.419 177.687 176.300 -0.055 0.000 1.158 125 D CA -0.174 53.799 54.000 -0.045 0.000 0.992 125 D CB -0.129 40.643 40.800 -0.045 0.000 1.058 125 D HN 0.361 nan 8.370 nan 0.000 0.516 126 D N 2.024 122.395 120.400 -0.049 0.000 2.123 126 D HA -0.147 4.559 4.640 0.110 0.000 0.196 126 D C 1.985 178.248 176.300 -0.062 0.000 0.992 126 D CA 0.808 54.776 54.000 -0.053 0.000 0.833 126 D CB 0.404 41.179 40.800 -0.042 0.000 0.954 126 D HN 0.285 nan 8.370 nan 0.000 0.455 127 V N 1.548 121.428 119.914 -0.057 0.000 2.261 127 V HA -0.231 3.955 4.120 0.110 0.000 0.246 127 V C 2.645 178.687 176.094 -0.088 0.000 1.047 127 V CA 2.084 64.345 62.300 -0.065 0.000 1.015 127 V CB -0.868 30.925 31.823 -0.050 0.000 0.642 127 V HN 0.223 nan 8.190 nan 0.000 0.446 128 T N 0.015 114.521 114.554 -0.080 0.000 2.803 128 T HA -0.224 4.192 4.350 0.110 0.000 0.269 128 T C 1.862 176.482 174.700 -0.134 0.000 1.052 128 T CA 1.632 63.674 62.100 -0.097 0.000 1.136 128 T CB -0.531 68.299 68.868 -0.063 0.000 0.864 128 T HN 0.555 nan 8.240 nan 0.000 0.467 129 N N 1.040 119.669 118.700 -0.118 0.000 2.043 129 N HA -0.188 4.619 4.740 0.110 0.000 0.193 129 N C 1.392 176.824 175.510 -0.130 0.000 1.037 129 N CA 1.726 54.702 53.050 -0.123 0.000 0.851 129 N CB -0.165 38.266 38.487 -0.094 0.000 1.027 129 N HN 0.198 nan 8.380 nan 0.000 0.422 130 D N 0.516 120.844 120.400 -0.120 0.000 2.149 130 D HA -0.107 4.599 4.640 0.110 0.000 0.198 130 D C 2.132 178.309 176.300 -0.205 0.000 0.990 130 D CA 0.758 54.682 54.000 -0.127 0.000 0.839 130 D CB -0.161 40.580 40.800 -0.098 0.000 0.948 130 D HN 0.356 nan 8.370 nan 0.000 0.460 131 M N -0.396 119.033 119.600 -0.285 0.000 2.065 131 M HA -0.178 4.368 4.480 0.110 0.000 0.259 131 M C 1.776 177.614 176.300 -0.770 0.000 1.069 131 M CA 0.941 55.911 55.300 -0.551 0.000 1.110 131 M CB -0.173 32.087 32.600 -0.566 0.000 1.328 131 M HN 0.091 nan 8.290 nan 0.000 0.405 132 L N 0.349 121.292 121.223 -0.467 0.000 2.046 132 L HA -0.178 4.228 4.340 0.110 0.000 0.208 132 L C 2.236 179.074 176.870 -0.053 0.000 1.077 132 L CA 1.768 56.442 54.840 -0.277 0.000 0.747 132 L CB -1.027 40.919 42.059 -0.188 0.000 0.896 132 L HN 0.309 nan 8.230 nan 0.000 0.432 133 I N -0.871 119.650 120.570 -0.081 0.000 2.163 133 I HA -0.331 3.905 4.170 0.110 0.000 0.243 133 I C 2.549 178.689 176.117 0.040 0.000 1.085 133 I CA 1.281 62.583 61.300 0.003 0.000 1.347 133 I CB -0.523 37.460 38.000 -0.028 0.000 1.044 133 I HN 0.226 nan 8.210 nan 0.000 0.408 134 A N 0.916 123.713 122.820 -0.039 0.000 1.902 134 A HA -0.185 4.201 4.320 0.110 0.000 0.217 134 A C 2.056 179.770 177.584 0.216 0.000 1.181 134 A CA 1.420 53.477 52.037 0.033 0.000 0.623 134 A CB -0.793 18.186 19.000 -0.035 0.000 0.818 134 A HN 0.311 nan 8.150 nan 0.000 0.443 135 F N 0.270 120.299 119.950 0.131 0.000 2.171 135 F HA -0.091 4.503 4.527 0.113 0.000 0.300 135 F C 2.165 178.111 175.800 0.243 0.000 1.090 135 F CA 1.190 59.315 58.000 0.207 0.000 1.293 135 F CB -0.844 38.393 39.000 0.395 0.000 1.013 135 F HN 0.266 nan 8.300 nan 0.000 0.486 136 K N 0.414 121.090 120.400 0.460 0.000 2.057 136 K HA -0.142 4.244 4.320 0.110 0.000 0.207 136 K C 2.304 179.026 176.600 0.204 0.000 1.049 136 K CA 1.229 57.705 56.287 0.315 0.000 0.931 136 K CB -0.280 32.382 32.500 0.270 0.000 0.714 136 K HN 0.134 nan 8.250 nan 0.000 0.440 137 A N 0.530 123.449 122.820 0.166 0.000 1.917 137 A HA -0.234 4.153 4.320 0.110 0.000 0.219 137 A C 2.180 179.825 177.584 0.103 0.000 1.182 137 A CA 2.405 54.508 52.037 0.109 0.000 0.633 137 A CB -1.003 18.044 19.000 0.079 0.000 0.819 137 A HN 0.478 nan 8.150 nan 0.000 0.448 138 S N -0.640 115.132 115.700 0.120 0.000 2.368 138 S HA -0.093 4.443 4.470 0.110 0.000 0.224 138 S C 1.915 176.577 174.600 0.103 0.000 1.029 138 S CA 1.282 59.510 58.200 0.046 0.000 0.988 138 S CB -0.533 62.702 63.200 0.058 0.000 0.838 138 S HN 0.474 nan 8.310 nan 0.000 0.462 139 I N 1.690 122.419 120.570 0.264 0.000 2.226 139 I HA -0.174 4.062 4.170 0.110 0.000 0.245 139 I C 2.118 178.385 176.117 0.250 0.000 1.100 139 I CA 1.470 62.978 61.300 0.346 0.000 1.374 139 I CB -0.404 37.724 38.000 0.213 0.000 1.057 139 I HN 0.269 nan 8.210 nan 0.000 0.413 140 D N 0.741 121.247 120.400 0.177 0.000 2.149 140 D HA -0.216 4.490 4.640 0.110 0.000 0.198 140 D C 2.079 178.508 176.300 0.216 0.000 0.990 140 D CA 1.159 55.259 54.000 0.167 0.000 0.839 140 D CB -0.201 40.672 40.800 0.122 0.000 0.948 140 D HN 0.304 nan 8.370 nan 0.000 0.460 141 K N -0.075 120.426 120.400 0.169 0.000 2.057 141 K HA -0.153 4.234 4.320 0.110 0.000 0.206 141 K C 2.021 178.762 176.600 0.234 0.000 1.050 141 K CA 0.973 57.400 56.287 0.234 0.000 0.935 141 K CB 0.035 32.587 32.500 0.088 0.000 0.715 141 K HN 0.186 nan 8.250 nan 0.000 0.439 142 H N 0.715 119.939 119.070 0.257 0.000 2.387 142 H HA -0.098 4.524 4.556 0.110 0.000 0.299 142 H C 2.221 177.732 175.328 0.305 0.000 1.090 142 H CA 1.535 57.751 56.048 0.280 0.000 1.332 142 H CB -0.192 29.799 29.762 0.382 0.000 1.386 142 H HN 0.241 nan 8.280 nan 0.000 0.516 143 I N -0.182 120.624 120.570 0.394 0.000 2.226 143 I HA -0.283 3.953 4.170 0.110 0.000 0.245 143 I C 2.649 178.942 176.117 0.294 0.000 1.100 143 I CA 1.212 62.693 61.300 0.301 0.000 1.374 143 I CB -0.269 37.860 38.000 0.215 0.000 1.057 143 I HN 0.292 nan 8.210 nan 0.000 0.413 144 W N 1.855 123.235 121.300 0.133 0.000 2.355 144 W HA -0.216 4.512 4.660 0.114 0.000 0.309 144 W C 2.246 178.816 176.519 0.085 0.000 1.206 144 W CA 1.432 58.831 57.345 0.090 0.000 1.284 144 W CB -0.449 29.043 29.460 0.052 0.000 1.145 144 W HN -0.010 nan 8.180 nan 0.000 0.502 145 M N -0.713 118.601 119.600 -0.477 0.000 2.132 145 M HA -0.113 4.433 4.480 0.110 0.000 0.263 145 M C 2.081 178.116 176.300 -0.442 0.000 1.065 145 M CA 1.678 56.500 55.300 -0.796 0.000 1.122 145 M CB -0.957 31.177 32.600 -0.777 0.000 1.365 145 M HN -0.068 nan 8.290 nan 0.000 0.411 146 F N 0.850 120.756 119.950 -0.073 0.000 2.186 146 F HA -0.115 4.476 4.527 0.106 0.000 0.299 146 F C 2.427 178.286 175.800 0.100 0.000 1.090 146 F CA 1.244 59.251 58.000 0.012 0.000 1.307 146 F CB -0.464 38.532 39.000 -0.006 0.000 1.019 146 F HN 0.010 nan 8.300 nan 0.000 0.489 147 K N 0.096 120.620 120.400 0.207 0.000 2.057 147 K HA -0.128 4.258 4.320 0.110 0.000 0.207 147 K C 2.327 178.994 176.600 0.113 0.000 1.049 147 K CA 1.210 57.597 56.287 0.166 0.000 0.931 147 K CB -0.571 32.027 32.500 0.163 0.000 0.714 147 K HN 0.246 nan 8.250 nan 0.000 0.440 148 A N 1.149 123.983 122.820 0.023 0.000 1.933 148 A HA -0.179 4.207 4.320 0.110 0.000 0.218 148 A C 1.969 179.570 177.584 0.029 0.000 1.175 148 A CA 1.151 53.187 52.037 -0.001 0.000 0.628 148 A CB -0.670 18.247 19.000 -0.138 0.000 0.814 148 A HN 0.384 nan 8.150 nan 0.000 0.444 149 F N 0.434 120.326 119.950 -0.097 0.000 2.171 149 F HA -0.064 4.531 4.527 0.113 0.000 0.300 149 F C 1.559 177.367 175.800 0.012 0.000 1.090 149 F CA 1.513 59.481 58.000 -0.053 0.000 1.293 149 F CB -0.141 38.830 39.000 -0.048 0.000 1.013 149 F HN 0.109 nan 8.300 nan 0.000 0.486 150 L N 0.150 121.426 121.223 0.089 0.000 2.610 150 L HA 0.174 4.580 4.340 0.110 0.000 0.232 150 L C 1.714 178.556 176.870 -0.048 0.000 1.149 150 L CA 0.675 55.510 54.840 -0.007 0.000 0.872 150 L CB -1.002 41.150 42.059 0.155 0.000 0.992 150 L HN 0.498 nan 8.230 nan 0.000 0.447 151 G N -0.229 108.544 108.800 -0.044 0.000 2.148 151 G HA2 -0.231 3.796 3.960 0.110 0.000 0.254 151 G HA3 -0.231 3.796 3.960 0.110 0.000 0.254 151 G C 0.258 175.171 174.900 0.021 0.000 0.981 151 G CA 0.063 45.149 45.100 -0.023 0.000 0.670 151 G HN 0.194 nan 8.290 nan 0.000 0.528 152 K N 0.001 120.431 120.400 0.051 0.000 2.211 152 K HA 0.847 5.233 4.320 0.110 0.000 0.237 152 K C 0.616 177.276 176.600 0.100 0.000 1.002 152 K CA -0.020 56.309 56.287 0.069 0.000 0.885 152 K CB 1.516 34.060 32.500 0.074 0.000 1.136 152 K HN 0.593 nan 8.250 nan 0.000 0.448 153 A N 1.537 124.416 122.820 0.099 0.000 2.304 153 A HA 0.383 4.769 4.320 0.110 0.000 0.271 153 A C -1.654 176.016 177.584 0.144 0.000 1.091 153 A CA -1.147 50.965 52.037 0.125 0.000 0.812 153 A CB -0.108 18.946 19.000 0.089 0.000 1.056 153 A HN 0.357 nan 8.150 nan 0.000 0.489 154 P HA -0.110 nan 4.420 nan 0.000 0.214 154 P C 0.724 178.102 177.300 0.129 0.000 1.163 154 P CA 1.169 64.387 63.100 0.197 0.000 0.883 154 P CB -0.016 31.819 31.700 0.225 0.000 0.788 155 L N -1.336 119.945 121.223 0.096 0.000 2.672 155 L HA 0.131 4.537 4.340 0.110 0.000 0.236 155 L C 1.087 177.993 176.870 0.060 0.000 1.186 155 L CA -0.300 54.582 54.840 0.070 0.000 0.977 155 L CB -0.958 41.133 42.059 0.053 0.000 1.203 155 L HN -0.011 nan 8.230 nan 0.000 0.448 156 E N 0.000 120.242 120.200 0.070 0.000 2.725 156 E HA 0.000 4.416 4.350 0.110 0.000 0.291 156 E CA 0.000 56.435 56.400 0.058 0.000 0.976 156 E CB 0.000 29.740 29.700 0.067 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440