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 1gbi_1_A DATA FIRST_RESID 15 DATA SEQUENCE NIVGGXXXXX XXXXXXIEYS INXNASLcSG FSVATKGFVT AGHcVNATXA DATA SEQUENCE RIGXXXXXXX XXXXXXGAVV GXTAARVXXF PXXXXGNDRA WVSLTSAQTL DATA SEQUENCE XXXXLTVRGS TXXXEAAVGA AVcRSGRTTX XXXXXXXXXX XGYQcGTITA DATA SEQUENCE KNVTANYXAE GAVRGLTQGN AXXXcAGRGD SGGSWISAXX XXGQAQGVMS DATA SEQUENCE GLNVNcGSQR SSLFERLQPI LSQYGLSLVT G 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.501 175.510 -0.014 0.000 1.280 15 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 15 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 16 I N 2.189 122.755 120.570 -0.006 0.000 2.322 16 I HA 0.353 4.522 4.170 -0.001 0.000 0.292 16 I C 0.116 176.206 176.117 -0.046 0.000 1.060 16 I CA -0.465 60.812 61.300 -0.037 0.000 1.309 16 I CB 0.294 38.309 38.000 0.024 0.000 1.415 16 I HN 0.158 nan 8.210 nan 0.000 0.492 17 V N 5.219 125.079 119.914 -0.089 0.000 2.656 17 V HA 0.615 4.735 4.120 -0.001 0.000 0.307 17 V C 0.675 176.682 176.094 -0.145 0.000 1.051 17 V CA -0.809 61.442 62.300 -0.081 0.000 0.893 17 V CB 2.217 34.002 31.823 -0.064 0.000 0.999 17 V HN 0.883 nan 8.190 nan 0.000 0.426 18 G N 2.179 110.888 108.800 -0.152 0.000 2.398 18 G HA2 0.541 4.500 3.960 -0.001 0.000 0.246 18 G HA3 0.541 4.500 3.960 -0.001 0.000 0.246 18 G C 0.362 175.143 174.900 -0.199 0.000 1.289 18 G CA 0.792 45.733 45.100 -0.264 0.000 0.869 18 G HN 1.672 nan 8.290 nan 0.000 0.543 32 E N 2.439 122.626 120.200 -0.022 0.000 2.366 32 E HA 0.447 4.796 4.350 -0.001 0.000 0.266 32 E C -1.844 174.803 176.600 0.079 0.000 1.051 32 E CA -0.269 56.120 56.400 -0.019 0.000 0.884 32 E CB 1.038 30.712 29.700 -0.043 0.000 1.006 32 E HN 0.555 nan 8.360 nan 0.000 0.417 33 Y N -0.079 120.191 120.300 -0.051 0.000 2.581 33 Y HA 0.471 5.020 4.550 -0.002 0.000 0.337 33 Y C -1.131 174.775 175.900 0.010 0.000 1.108 33 Y CA -1.141 56.955 58.100 -0.007 0.000 1.033 33 Y CB 0.810 39.291 38.460 0.036 0.000 1.318 33 Y HN 0.380 nan 8.280 nan 0.000 0.459 34 S N 2.067 117.787 115.700 0.033 0.000 2.638 34 S HA 0.828 5.297 4.470 -0.001 0.000 0.298 34 S C -1.099 173.532 174.600 0.052 0.000 1.111 34 S CA -0.653 57.515 58.200 -0.054 0.000 1.027 34 S CB 1.598 64.789 63.200 -0.015 0.000 1.064 34 S HN 0.565 nan 8.310 nan 0.000 0.525 35 I N 2.646 123.209 120.570 -0.012 0.000 2.382 35 I HA 0.456 4.625 4.170 -0.001 0.000 0.286 35 I C -0.088 176.036 176.117 0.012 0.000 1.002 35 I CA -0.009 61.315 61.300 0.040 0.000 1.135 35 I CB 0.610 38.620 38.000 0.016 0.000 1.288 35 I HN 0.744 nan 8.210 nan 0.000 0.448 39 A N -0.497 122.312 122.820 -0.019 0.000 1.702 39 A HA 0.463 4.782 4.320 -0.001 0.000 0.151 39 A C 0.374 177.933 177.584 -0.043 0.000 1.611 39 A CA 0.340 52.361 52.037 -0.026 0.000 1.414 39 A CB -0.059 18.930 19.000 -0.019 0.000 1.183 39 A HN 0.026 nan 8.150 nan 0.000 0.917 40 S N 0.188 115.855 115.700 -0.054 0.000 2.614 40 S HA 0.649 5.118 4.470 -0.001 0.000 0.265 40 S C -0.435 174.084 174.600 -0.136 0.000 1.303 40 S CA -0.047 58.105 58.200 -0.080 0.000 1.000 40 S CB 0.622 63.778 63.200 -0.074 0.000 0.935 40 S HN 0.385 nan 8.310 nan 0.000 0.551 41 L N 0.581 121.706 121.223 -0.163 0.000 2.354 41 L HA 0.686 5.025 4.340 -0.001 0.000 0.269 41 L C -0.531 176.158 176.870 -0.302 0.000 1.005 41 L CA -0.638 54.053 54.840 -0.249 0.000 0.819 41 L CB 1.722 43.681 42.059 -0.168 0.000 1.311 41 L HN 0.679 nan 8.230 nan 0.000 0.423 42 c N -0.449 117.842 118.600 -0.516 0.000 3.275 42 c HA 0.774 5.344 4.570 -0.001 0.000 0.373 42 c C 0.338 174.215 174.090 -0.355 0.000 1.934 42 c CA -0.216 55.859 56.329 -0.423 0.000 1.228 42 c CB 2.101 44.341 42.510 -0.450 0.000 2.317 42 c HN 0.966 nan 8.230 nan 0.000 0.437 43 S N -1.075 114.584 115.700 -0.068 0.000 4.163 43 S HA 0.774 5.243 4.470 -0.001 0.000 0.246 43 S C 0.569 175.263 174.600 0.157 0.000 1.069 43 S CA 0.442 58.664 58.200 0.037 0.000 1.544 43 S CB 0.772 63.947 63.200 -0.041 0.000 1.166 43 S HN 1.076 nan 8.310 nan 0.000 0.747 44 G N -0.412 108.233 108.800 -0.258 0.000 2.553 44 G HA2 0.539 4.498 3.960 -0.001 0.000 0.190 44 G HA3 0.539 4.498 3.960 -0.001 0.000 0.190 44 G C -1.019 173.310 174.900 -0.952 0.000 1.217 44 G CA -0.009 44.808 45.100 -0.471 0.000 0.654 44 G HN 0.380 nan 8.290 nan 0.000 0.727 45 F N 0.815 120.819 119.950 0.089 0.000 2.641 45 F HA 0.582 5.108 4.527 -0.000 0.000 0.308 45 F C -0.203 175.671 175.800 0.123 0.000 1.105 45 F CA -0.978 57.070 58.000 0.081 0.000 0.964 45 F CB 2.094 41.146 39.000 0.087 0.000 1.294 45 F HN -0.044 nan 8.300 nan 0.000 0.442 46 S N 1.928 117.788 115.700 0.266 0.000 2.528 46 S HA 0.664 5.134 4.470 -0.001 0.000 0.277 46 S C -0.300 174.414 174.600 0.189 0.000 1.297 46 S CA -0.594 57.731 58.200 0.209 0.000 1.052 46 S CB 0.898 64.181 63.200 0.139 0.000 0.917 46 S HN 0.607 nan 8.310 nan 0.000 0.492 47 V N -0.350 119.660 119.914 0.160 0.000 3.181 47 V HA 0.850 4.969 4.120 -0.001 0.000 0.308 47 V C 0.870 176.990 176.094 0.045 0.000 1.214 47 V CA -0.726 61.624 62.300 0.084 0.000 1.053 47 V CB 0.923 32.779 31.823 0.055 0.000 1.069 47 V HN 0.759 nan 8.190 nan 0.000 0.441 48 A N 0.166 122.996 122.820 0.018 0.000 2.266 48 A HA -0.012 4.307 4.320 -0.001 0.000 0.219 48 A C 1.104 178.712 177.584 0.039 0.000 1.178 48 A CA 1.953 54.005 52.037 0.025 0.000 0.678 48 A CB -1.262 17.753 19.000 0.024 0.000 0.789 48 A HN 1.066 nan 8.150 nan 0.000 0.486 49 T N 1.408 115.995 114.554 0.055 0.000 2.817 49 T HA 0.359 4.708 4.350 -0.001 0.000 0.293 49 T C 0.058 174.819 174.700 0.101 0.000 0.964 49 T CA -0.343 61.814 62.100 0.096 0.000 1.085 49 T CB 1.031 69.998 68.868 0.165 0.000 0.921 49 T HN 0.372 nan 8.240 nan 0.000 0.502 50 K N 1.689 122.152 120.400 0.105 0.000 2.185 50 K HA 0.642 4.961 4.320 -0.001 0.000 0.271 50 K C 0.491 177.193 176.600 0.170 0.000 1.013 50 K CA -0.642 55.711 56.287 0.109 0.000 0.943 50 K CB 1.148 33.699 32.500 0.086 0.000 0.998 50 K HN 0.781 nan 8.250 nan 0.000 0.468 51 G N 1.262 110.174 108.800 0.187 0.000 2.600 51 G HA2 0.612 4.571 3.960 -0.001 0.000 0.293 51 G HA3 0.612 4.571 3.960 -0.001 0.000 0.293 51 G C -1.884 173.182 174.900 0.276 0.000 1.408 51 G CA -0.860 44.385 45.100 0.241 0.000 0.782 51 G HN 0.484 nan 8.290 nan 0.000 0.482 52 F N -0.507 119.536 119.950 0.155 0.000 2.591 52 F HA 0.756 5.282 4.527 -0.002 0.000 0.309 52 F C -0.355 175.532 175.800 0.146 0.000 1.098 52 F CA -1.722 56.339 58.000 0.100 0.000 0.937 52 F CB 1.202 40.190 39.000 -0.020 0.000 1.250 52 F HN 0.632 nan 8.300 nan 0.000 0.447 53 V N 0.227 120.424 119.914 0.471 0.000 2.785 53 V HA 0.903 5.023 4.120 -0.001 0.000 0.300 53 V C -0.141 176.203 176.094 0.417 0.000 1.062 53 V CA 0.176 62.722 62.300 0.410 0.000 1.029 53 V CB 0.887 32.948 31.823 0.396 0.000 1.024 53 V HN 1.239 nan 8.190 nan 0.000 0.477 54 T N 1.279 116.038 114.554 0.342 0.000 2.637 54 T HA 0.702 5.051 4.350 -0.001 0.000 0.303 54 T C -0.752 174.074 174.700 0.210 0.000 1.288 54 T CA 0.067 62.345 62.100 0.296 0.000 1.040 54 T CB 1.403 70.525 68.868 0.424 0.000 1.644 54 T HN 1.532 nan 8.240 nan 0.000 0.480 55 A N 0.018 122.902 122.820 0.106 0.000 2.304 55 A HA 0.643 4.962 4.320 -0.001 0.000 0.301 55 A C 1.477 179.018 177.584 -0.072 0.000 1.132 55 A CA 0.279 52.306 52.037 -0.017 0.000 0.819 55 A CB 0.387 19.212 19.000 -0.292 0.000 1.094 55 A HN 1.064 nan 8.150 nan 0.000 0.492 56 G N 0.508 109.327 108.800 0.033 0.000 2.422 56 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 56 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 56 G C 1.158 176.023 174.900 -0.058 0.000 1.146 56 G CA 1.285 46.442 45.100 0.095 0.000 0.769 56 G HN 1.028 nan 8.290 nan 0.000 0.547 57 H N -1.071 117.770 119.070 -0.382 0.000 2.555 57 H HA 0.090 4.645 4.556 -0.001 0.000 0.269 57 H C 1.913 177.048 175.328 -0.322 0.000 0.988 57 H CA 0.783 56.385 56.048 -0.743 0.000 1.178 57 H CB -0.711 28.160 29.762 -1.485 0.000 1.373 57 H HN 0.290 nan 8.280 nan 0.000 0.588 58 c N 1.231 119.609 118.600 -0.371 0.000 2.464 58 c HA 0.120 4.689 4.570 -0.001 0.000 0.278 58 c C 1.260 175.317 174.090 -0.057 0.000 1.375 58 c CA -0.214 55.998 56.329 -0.194 0.000 1.761 58 c CB -0.191 42.242 42.510 -0.127 0.000 1.944 58 c HN 0.250 nan 8.230 nan 0.000 0.509 59 V N 2.224 122.115 119.914 -0.039 0.000 2.465 59 V HA 0.256 4.375 4.120 -0.001 0.000 0.279 59 V C 0.234 176.279 176.094 -0.082 0.000 1.045 59 V CA 0.214 62.462 62.300 -0.086 0.000 0.938 59 V CB 0.562 32.344 31.823 -0.068 0.000 0.986 59 V HN 0.712 nan 8.190 nan 0.000 0.467 60 N N 1.369 119.996 118.700 -0.121 0.000 2.948 60 N HA -0.161 4.578 4.740 -0.001 0.000 0.239 60 N C 0.341 175.802 175.510 -0.081 0.000 0.954 60 N CA 0.649 53.633 53.050 -0.109 0.000 0.941 60 N CB -0.886 37.553 38.487 -0.080 0.000 1.101 60 N HN 0.969 nan 8.380 nan 0.000 0.579 61 A N 0.314 123.093 122.820 -0.069 0.000 2.445 61 A HA 0.484 4.803 4.320 -0.001 0.000 0.242 61 A C 0.949 178.506 177.584 -0.045 0.000 1.075 61 A CA 0.554 52.568 52.037 -0.040 0.000 0.777 61 A CB 0.377 19.365 19.000 -0.019 0.000 1.013 61 A HN 0.209 nan 8.150 nan 0.000 0.493 65 R N 0.528 121.143 120.500 0.192 0.000 2.686 65 R HA 0.755 5.094 4.340 -0.001 0.000 0.283 65 R C -1.449 174.944 176.300 0.155 0.000 0.978 65 R CA -0.647 55.529 56.100 0.126 0.000 0.897 65 R CB 2.225 32.572 30.300 0.079 0.000 1.192 65 R HN 0.622 nan 8.270 nan 0.000 0.457 66 I N 2.384 123.018 120.570 0.106 0.000 2.476 66 I HA 0.356 4.525 4.170 -0.001 0.000 0.281 66 I C 0.391 176.536 176.117 0.048 0.000 1.040 66 I CA -0.147 61.206 61.300 0.088 0.000 1.094 66 I CB 1.864 39.910 38.000 0.076 0.000 1.219 66 I HN 0.900 nan 8.210 nan 0.000 0.450 82 A N 1.037 123.871 122.820 0.023 0.000 2.425 82 A HA 0.600 4.920 4.320 -0.001 0.000 0.249 82 A C 0.467 178.071 177.584 0.033 0.000 1.084 82 A CA -0.069 51.982 52.037 0.024 0.000 0.781 82 A CB 0.708 19.720 19.000 0.020 0.000 1.019 82 A HN 0.841 nan 8.150 nan 0.000 0.490 83 V N 3.663 123.591 119.914 0.024 0.000 2.479 83 V HA 0.132 4.252 4.120 -0.001 0.000 0.281 83 V C 1.375 177.483 176.094 0.022 0.000 1.031 83 V CA 0.836 63.150 62.300 0.023 0.000 1.038 83 V CB 0.757 32.585 31.823 0.007 0.000 0.981 83 V HN 0.979 nan 8.190 nan 0.000 0.478 84 V N 2.048 121.981 119.914 0.032 0.000 3.635 84 V HA 0.789 4.908 4.120 -0.001 0.000 0.266 84 V C 0.714 176.801 176.094 -0.011 0.000 1.316 84 V CA 0.888 63.206 62.300 0.032 0.000 1.060 84 V CB 0.106 31.979 31.823 0.082 0.000 0.820 84 V HN 1.053 nan 8.190 nan 0.000 0.447 88 A N 1.091 123.454 122.820 -0.761 0.000 1.827 88 A HA 0.950 5.269 4.320 -0.001 0.000 0.196 88 A C 0.610 177.857 177.584 -0.562 0.000 1.833 88 A CA 1.123 52.657 52.037 -0.840 0.000 1.363 88 A CB 0.203 18.184 19.000 -1.699 0.000 1.439 88 A HN 1.930 nan 8.150 nan 0.000 0.391 89 A N -0.406 122.067 122.820 -0.578 0.000 2.608 89 A HA 0.798 5.117 4.320 -0.001 0.000 0.292 89 A C -1.049 176.441 177.584 -0.157 0.000 1.066 89 A CA -0.103 51.763 52.037 -0.286 0.000 0.676 89 A CB 1.082 19.882 19.000 -0.333 0.000 1.277 89 A HN 1.372 nan 8.150 nan 0.000 0.413 90 R N -1.023 119.512 120.500 0.058 0.000 2.728 90 R HA 0.842 5.181 4.340 -0.001 0.000 0.274 90 R C -1.667 174.777 176.300 0.239 0.000 1.032 90 R CA -0.562 55.638 56.100 0.167 0.000 0.866 90 R CB 0.747 31.110 30.300 0.104 0.000 1.263 90 R HN 1.102 nan 8.270 nan 0.000 0.475 101 N N 0.373 119.109 118.700 0.060 0.000 2.966 101 N HA 0.601 5.341 4.740 -0.001 0.000 0.314 101 N C -2.019 173.662 175.510 0.285 0.000 1.397 101 N CA -0.337 52.793 53.050 0.132 0.000 0.776 101 N CB 2.141 40.701 38.487 0.120 0.000 1.576 101 N HN 0.170 nan 8.380 nan 0.000 0.592 102 D N 0.266 120.867 120.400 0.335 0.000 2.381 102 D HA 0.253 4.892 4.640 -0.001 0.000 0.245 102 D C -1.193 175.297 176.300 0.316 0.000 1.297 102 D CA -0.368 53.913 54.000 0.469 0.000 0.931 102 D CB 0.457 41.602 40.800 0.575 0.000 1.334 102 D HN 0.555 nan 8.370 nan 0.000 0.535 103 R N 1.016 121.695 120.500 0.298 0.000 2.707 103 R HA 0.959 5.299 4.340 -0.001 0.000 0.272 103 R C -1.671 174.809 176.300 0.300 0.000 1.011 103 R CA -1.213 55.061 56.100 0.290 0.000 0.893 103 R CB 1.584 32.064 30.300 0.299 0.000 1.233 103 R HN 0.135 nan 8.270 nan 0.000 0.464 104 A N 1.778 124.771 122.820 0.289 0.000 2.608 104 A HA 0.671 4.991 4.320 -0.001 0.000 0.292 104 A C -2.087 175.627 177.584 0.216 0.000 1.066 104 A CA -0.847 51.306 52.037 0.193 0.000 0.676 104 A CB 1.527 20.573 19.000 0.076 0.000 1.277 104 A HN 0.800 nan 8.150 nan 0.000 0.413 105 W N 0.724 121.913 121.300 -0.185 0.000 2.950 105 W HA 0.715 5.375 4.660 -0.000 0.000 0.340 105 W C -2.132 174.173 176.519 -0.357 0.000 1.139 105 W CA -1.238 55.972 57.345 -0.224 0.000 1.188 105 W CB 0.962 30.303 29.460 -0.199 0.000 1.426 105 W HN 0.519 nan 8.180 nan 0.000 0.531 106 V N 3.661 123.267 119.914 -0.513 0.000 2.334 106 V HA 0.210 4.330 4.120 -0.001 0.000 0.281 106 V C 0.416 176.149 176.094 -0.602 0.000 1.016 106 V CA -0.587 61.226 62.300 -0.812 0.000 0.832 106 V CB 1.044 32.005 31.823 -1.436 0.000 0.999 106 V HN 0.548 nan 8.190 nan 0.000 0.439 107 S N 6.595 121.900 115.700 -0.658 0.000 2.523 107 S HA 0.714 5.183 4.470 -0.001 0.000 0.275 107 S C -0.480 173.991 174.600 -0.214 0.000 1.281 107 S CA -0.642 57.361 58.200 -0.327 0.000 1.050 107 S CB 0.853 63.791 63.200 -0.436 0.000 0.937 107 S HN 0.474 nan 8.310 nan 0.000 0.492 108 L N 2.486 123.666 121.223 -0.073 0.000 2.352 108 L HA 0.513 4.852 4.340 -0.001 0.000 0.269 108 L C 1.019 177.880 176.870 -0.015 0.000 1.034 108 L CA -0.985 53.830 54.840 -0.042 0.000 0.806 108 L CB 1.451 43.526 42.059 0.026 0.000 1.244 108 L HN 0.858 nan 8.230 nan 0.000 0.447 109 T N -2.636 111.911 114.554 -0.011 0.000 2.898 109 T HA 0.051 4.400 4.350 -0.001 0.000 0.301 109 T C 1.109 175.819 174.700 0.015 0.000 1.049 109 T CA -0.267 61.832 62.100 -0.001 0.000 1.095 109 T CB 1.027 69.893 68.868 -0.003 0.000 0.976 109 T HN 0.712 nan 8.240 nan 0.000 0.539 110 S N 0.867 116.577 115.700 0.017 0.000 2.547 110 S HA 0.019 4.488 4.470 -0.001 0.000 0.235 110 S C 2.112 176.725 174.600 0.021 0.000 0.980 110 S CA 0.161 58.375 58.200 0.023 0.000 0.941 110 S CB -0.778 62.433 63.200 0.020 0.000 0.763 110 S HN 0.974 nan 8.310 nan 0.000 0.532 111 A N 0.773 123.604 122.820 0.018 0.000 2.067 111 A HA 0.041 4.360 4.320 -0.001 0.000 0.219 111 A C 1.287 178.885 177.584 0.023 0.000 1.158 111 A CA 0.518 52.565 52.037 0.018 0.000 0.661 111 A CB -0.278 18.731 19.000 0.015 0.000 0.801 111 A HN 0.475 nan 8.150 nan 0.000 0.452 112 Q N 0.549 120.368 119.800 0.031 0.000 2.392 112 Q HA 0.259 4.599 4.340 -0.001 0.000 0.262 112 Q C -0.678 175.345 176.000 0.039 0.000 1.003 112 Q CA 0.567 56.394 55.803 0.040 0.000 0.888 112 Q CB 0.198 28.971 28.738 0.058 0.000 1.260 112 Q HN 0.223 nan 8.270 nan 0.000 0.435 113 T N 3.105 117.680 114.554 0.035 0.000 2.821 113 T HA 0.472 4.822 4.350 -0.001 0.000 0.307 113 T C 0.597 175.319 174.700 0.037 0.000 1.034 113 T CA -0.508 61.611 62.100 0.031 0.000 0.953 113 T CB 0.340 69.220 68.868 0.020 0.000 0.968 113 T HN 0.268 nan 8.240 nan 0.000 0.462 120 T N 1.018 115.585 114.554 0.021 0.000 2.867 120 T HA 0.564 4.913 4.350 -0.001 0.000 0.282 120 T C -0.595 174.137 174.700 0.053 0.000 1.000 120 T CA -0.425 61.694 62.100 0.032 0.000 1.042 120 T CB 1.976 70.855 68.868 0.018 0.000 0.973 120 T HN 0.202 nan 8.240 nan 0.000 0.465 121 V N 4.572 124.525 119.914 0.065 0.000 2.406 121 V HA 0.307 4.426 4.120 -0.001 0.000 0.272 121 V C 1.004 177.113 176.094 0.026 0.000 1.043 121 V CA -0.502 61.837 62.300 0.065 0.000 0.915 121 V CB 1.120 33.007 31.823 0.107 0.000 0.988 121 V HN 0.747 nan 8.190 nan 0.000 0.466 122 R N 2.971 123.477 120.500 0.009 0.000 2.195 122 R HA 0.438 4.777 4.340 -0.001 0.000 0.197 122 R C 0.761 177.050 176.300 -0.019 0.000 0.990 122 R CA 0.811 56.911 56.100 -0.001 0.000 1.048 122 R CB 0.819 31.121 30.300 0.004 0.000 0.997 122 R HN 0.838 nan 8.270 nan 0.000 0.502 123 G N -0.642 108.134 108.800 -0.040 0.000 2.348 123 G HA2 0.155 4.114 3.960 -0.001 0.000 0.296 123 G HA3 0.155 4.114 3.960 -0.001 0.000 0.296 123 G C -1.160 173.684 174.900 -0.094 0.000 1.258 123 G CA 0.069 45.135 45.100 -0.057 0.000 0.868 123 G HN 0.006 nan 8.290 nan 0.000 0.488 124 S N -0.399 115.250 115.700 -0.084 0.000 2.835 124 S HA 0.446 4.915 4.470 -0.001 0.000 0.248 124 S C 0.445 175.015 174.600 -0.049 0.000 1.070 124 S CA 0.283 58.424 58.200 -0.099 0.000 1.090 124 S CB 0.271 63.398 63.200 -0.122 0.000 0.978 124 S HN 0.724 nan 8.310 nan 0.000 0.510 130 A N 2.474 125.333 122.820 0.065 0.000 2.304 130 A HA 0.817 5.136 4.320 -0.001 0.000 0.271 130 A C 0.195 177.817 177.584 0.063 0.000 1.091 130 A CA 0.321 52.396 52.037 0.064 0.000 0.812 130 A CB 0.882 19.931 19.000 0.083 0.000 1.056 130 A HN 0.658 nan 8.150 nan 0.000 0.489 131 A N 0.511 123.360 122.820 0.049 0.000 2.257 131 A HA 0.578 4.897 4.320 -0.001 0.000 0.289 131 A C 0.182 177.792 177.584 0.043 0.000 1.095 131 A CA -0.443 51.616 52.037 0.036 0.000 0.836 131 A CB 0.100 19.116 19.000 0.026 0.000 1.111 131 A HN 1.048 nan 8.150 nan 0.000 0.497 132 V N 0.601 120.532 119.914 0.027 0.000 2.740 132 V HA 0.442 4.561 4.120 -0.001 0.000 0.303 132 V C 1.538 177.652 176.094 0.033 0.000 1.054 132 V CA 1.859 64.175 62.300 0.028 0.000 1.106 132 V CB 0.360 32.188 31.823 0.009 0.000 0.957 132 V HN 1.876 nan 8.190 nan 0.000 0.486 133 G N 3.467 112.293 108.800 0.043 0.000 2.284 133 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.216 133 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.216 133 G C 0.479 175.410 174.900 0.052 0.000 1.009 133 G CA 0.162 45.287 45.100 0.042 0.000 0.625 133 G HN 1.451 nan 8.290 nan 0.000 0.501 134 A N 0.691 123.548 122.820 0.061 0.000 2.386 134 A HA 0.824 5.143 4.320 -0.001 0.000 0.248 134 A C 0.846 178.481 177.584 0.085 0.000 1.082 134 A CA 1.135 53.213 52.037 0.068 0.000 0.789 134 A CB 0.513 19.556 19.000 0.071 0.000 1.025 134 A HN 2.103 nan 8.150 nan 0.000 0.490 135 A N 0.650 123.516 122.820 0.076 0.000 2.316 135 A HA 0.621 4.940 4.320 -0.001 0.000 0.284 135 A C -0.152 177.486 177.584 0.090 0.000 1.115 135 A CA -0.217 51.866 52.037 0.077 0.000 0.812 135 A CB 0.646 19.681 19.000 0.057 0.000 1.064 135 A HN 2.058 nan 8.150 nan 0.000 0.489 136 V N 1.481 121.453 119.914 0.096 0.000 3.204 136 V HA 0.574 4.693 4.120 -0.001 0.000 0.298 136 V C -0.972 175.126 176.094 0.007 0.000 1.328 136 V CA -0.459 61.905 62.300 0.106 0.000 1.035 136 V CB 1.788 33.742 31.823 0.218 0.000 1.095 136 V HN 1.233 nan 8.190 nan 0.000 0.442 137 c N 3.541 122.078 118.600 -0.106 0.000 3.044 137 c HA 1.006 5.575 4.570 -0.001 0.000 0.315 137 c C -0.490 173.261 174.090 -0.565 0.000 1.320 137 c CA -0.796 55.278 56.329 -0.424 0.000 1.582 137 c CB 2.107 44.273 42.510 -0.574 0.000 2.039 137 c HN 1.123 nan 8.230 nan 0.000 0.466 138 R N 0.168 120.144 120.500 -0.875 0.000 2.680 138 R HA 0.789 5.128 4.340 -0.001 0.000 0.269 138 R C -1.398 174.511 176.300 -0.651 0.000 1.026 138 R CA -0.243 55.315 56.100 -0.903 0.000 0.889 138 R CB 1.484 30.793 30.300 -1.653 0.000 1.241 138 R HN 0.549 nan 8.270 nan 0.000 0.463 139 S N -0.017 115.446 115.700 -0.394 0.000 2.532 139 S HA 0.887 5.356 4.470 -0.001 0.000 0.299 139 S C -0.975 173.525 174.600 -0.167 0.000 1.105 139 S CA -0.159 57.947 58.200 -0.158 0.000 1.018 139 S CB 1.700 64.901 63.200 0.002 0.000 1.021 139 S HN 0.944 nan 8.310 nan 0.000 0.483 140 G N 2.217 110.948 108.800 -0.115 0.000 2.646 140 G HA2 0.432 4.391 3.960 -0.001 0.000 0.291 140 G HA3 0.432 4.391 3.960 -0.001 0.000 0.291 140 G C -0.091 174.769 174.900 -0.067 0.000 1.445 140 G CA -0.855 44.189 45.100 -0.093 0.000 0.814 140 G HN 0.664 nan 8.290 nan 0.000 0.495 141 R N -0.890 119.572 120.500 -0.063 0.000 2.285 141 R HA 0.108 4.447 4.340 -0.001 0.000 0.213 141 R C 1.427 177.698 176.300 -0.048 0.000 1.068 141 R CA 2.179 58.246 56.100 -0.055 0.000 1.004 141 R CB -0.828 29.435 30.300 -0.062 0.000 0.873 141 R HN 0.358 nan 8.270 nan 0.000 0.467 142 T N -0.460 114.065 114.554 -0.048 0.000 2.980 142 T HA 0.048 4.398 4.350 -0.001 0.000 0.239 142 T C 0.833 175.511 174.700 -0.037 0.000 1.011 142 T CA 1.105 63.181 62.100 -0.040 0.000 1.171 142 T CB -0.106 68.741 68.868 -0.036 0.000 0.873 142 T HN 0.574 nan 8.240 nan 0.000 0.431 157 Y N 2.377 122.613 120.300 -0.108 0.000 2.341 157 Y HA 0.675 5.224 4.550 -0.001 0.000 0.340 157 Y C -0.240 175.586 175.900 -0.124 0.000 0.997 157 Y CA -0.268 57.757 58.100 -0.126 0.000 1.149 157 Y CB 1.094 39.497 38.460 -0.095 0.000 1.171 157 Y HN 0.281 nan 8.280 nan 0.000 0.494 158 Q N 5.098 124.591 119.800 -0.512 0.000 2.372 158 Q HA 0.512 4.851 4.340 -0.001 0.000 0.273 158 Q C -1.228 174.492 176.000 -0.467 0.000 1.078 158 Q CA -0.577 55.009 55.803 -0.361 0.000 0.806 158 Q CB 2.256 30.830 28.738 -0.272 0.000 1.332 158 Q HN 0.726 nan 8.270 nan 0.000 0.435 159 c N -0.002 118.436 118.600 -0.269 0.000 2.719 159 c HA 1.046 5.615 4.570 -0.001 0.000 0.327 159 c C 0.716 174.759 174.090 -0.078 0.000 1.238 159 c CA -0.279 55.931 56.329 -0.198 0.000 1.727 159 c CB 1.779 44.219 42.510 -0.117 0.000 2.256 159 c HN 1.033 nan 8.230 nan 0.000 0.489 160 G N 0.425 109.221 108.800 -0.006 0.000 2.435 160 G HA2 0.711 4.671 3.960 -0.001 0.000 0.296 160 G HA3 0.711 4.671 3.960 -0.001 0.000 0.296 160 G C -1.040 173.920 174.900 0.101 0.000 1.240 160 G CA 0.328 45.462 45.100 0.057 0.000 0.872 160 G HN 0.970 nan 8.290 nan 0.000 0.480 161 T N -1.921 112.709 114.554 0.126 0.000 2.901 161 T HA 0.713 5.062 4.350 -0.001 0.000 0.293 161 T C -0.373 174.423 174.700 0.161 0.000 1.084 161 T CA -0.668 61.509 62.100 0.129 0.000 1.008 161 T CB 1.768 70.688 68.868 0.086 0.000 1.170 161 T HN 0.557 nan 8.240 nan 0.000 0.509 162 I N 2.714 123.374 120.570 0.151 0.000 2.396 162 I HA 0.188 4.358 4.170 -0.001 0.000 0.289 162 I C 1.794 177.954 176.117 0.072 0.000 1.056 162 I CA -0.282 61.097 61.300 0.133 0.000 1.365 162 I CB 1.334 39.415 38.000 0.135 0.000 1.407 162 I HN 1.041 nan 8.210 nan 0.000 0.509 163 T N 2.330 116.914 114.554 0.050 0.000 3.039 163 T HA 0.488 4.837 4.350 -0.001 0.000 0.250 163 T C 0.522 175.219 174.700 -0.004 0.000 1.052 163 T CA 0.237 62.353 62.100 0.026 0.000 1.125 163 T CB 0.432 69.321 68.868 0.034 0.000 0.908 163 T HN 0.640 nan 8.240 nan 0.000 0.473 164 A N 0.049 122.847 122.820 -0.036 0.000 2.608 164 A HA 0.710 5.029 4.320 -0.001 0.000 0.292 164 A C -1.535 175.985 177.584 -0.107 0.000 1.066 164 A CA -1.113 50.889 52.037 -0.058 0.000 0.676 164 A CB 1.348 20.316 19.000 -0.053 0.000 1.277 164 A HN 0.225 nan 8.150 nan 0.000 0.413 165 K N 0.567 120.905 120.400 -0.102 0.000 2.350 165 K HA 0.553 4.873 4.320 -0.001 0.000 0.241 165 K C -0.273 176.255 176.600 -0.120 0.000 0.994 165 K CA -1.030 55.175 56.287 -0.137 0.000 0.839 165 K CB 1.293 33.729 32.500 -0.107 0.000 1.244 165 K HN 0.775 nan 8.250 nan 0.000 0.443 166 N N 0.650 119.268 118.700 -0.137 0.000 2.727 166 N HA -0.151 4.588 4.740 -0.001 0.000 0.251 166 N C -1.193 174.252 175.510 -0.109 0.000 1.040 166 N CA 0.211 53.194 53.050 -0.112 0.000 0.712 166 N CB -0.569 37.869 38.487 -0.082 0.000 0.912 166 N HN 0.205 nan 8.380 nan 0.000 0.545 167 V N 0.988 120.822 119.914 -0.132 0.000 2.567 167 V HA 0.296 4.415 4.120 -0.001 0.000 0.289 167 V C 0.977 176.994 176.094 -0.128 0.000 1.049 167 V CA -0.179 62.049 62.300 -0.120 0.000 0.969 167 V CB 1.882 33.628 31.823 -0.129 0.000 0.995 167 V HN 0.165 nan 8.190 nan 0.000 0.471 168 T N 4.120 118.601 114.554 -0.122 0.000 2.767 168 T HA 0.601 4.951 4.350 -0.001 0.000 0.288 168 T C 0.122 174.704 174.700 -0.196 0.000 0.963 168 T CA -0.142 61.870 62.100 -0.148 0.000 1.019 168 T CB 1.196 69.993 68.868 -0.118 0.000 0.923 168 T HN 0.933 nan 8.240 nan 0.000 0.468 169 A N 3.936 126.564 122.820 -0.320 0.000 2.301 169 A HA 0.586 4.906 4.320 -0.001 0.000 0.312 169 A C 0.193 177.475 177.584 -0.502 0.000 1.182 169 A CA -0.830 50.917 52.037 -0.483 0.000 0.826 169 A CB 0.412 18.848 19.000 -0.940 0.000 1.134 169 A HN 0.740 nan 8.150 nan 0.000 0.501 170 N N 2.095 120.615 118.700 -0.301 0.000 2.817 170 N HA 0.277 5.016 4.740 -0.001 0.000 0.234 170 N C -1.184 174.320 175.510 -0.010 0.000 1.066 170 N CA 0.088 53.043 53.050 -0.158 0.000 0.926 170 N CB 0.451 38.894 38.487 -0.074 0.000 1.176 170 N HN 0.570 nan 8.380 nan 0.000 0.506 174 E N 0.230 120.502 120.200 0.119 0.000 2.442 174 E HA 0.448 4.798 4.350 -0.001 0.000 0.195 174 E C 0.872 177.456 176.600 -0.027 0.000 1.030 174 E CA 1.085 57.519 56.400 0.056 0.000 0.869 174 E CB 0.603 30.353 29.700 0.083 0.000 0.857 174 E HN 1.171 nan 8.360 nan 0.000 0.505 175 G N -0.333 108.457 108.800 -0.017 0.000 2.353 175 G HA2 0.371 4.330 3.960 -0.001 0.000 0.308 175 G HA3 0.371 4.330 3.960 -0.001 0.000 0.308 175 G C -1.214 173.635 174.900 -0.086 0.000 1.418 175 G CA -0.679 44.376 45.100 -0.075 0.000 0.966 175 G HN 0.222 nan 8.290 nan 0.000 0.638 176 A N -0.750 122.003 122.820 -0.112 0.000 2.407 176 A HA 0.711 5.030 4.320 -0.001 0.000 0.248 176 A C 0.192 177.673 177.584 -0.171 0.000 1.082 176 A CA -0.084 51.861 52.037 -0.154 0.000 0.785 176 A CB 0.963 19.891 19.000 -0.120 0.000 1.020 176 A HN 1.740 nan 8.150 nan 0.000 0.489 177 V N 3.591 123.376 119.914 -0.215 0.000 2.531 177 V HA 0.423 4.543 4.120 -0.001 0.000 0.301 177 V C 0.211 176.227 176.094 -0.131 0.000 1.034 177 V CA -0.561 61.668 62.300 -0.119 0.000 0.865 177 V CB 1.479 33.293 31.823 -0.015 0.000 0.995 177 V HN 1.028 nan 8.190 nan 0.000 0.424 178 R N 2.275 122.725 120.500 -0.083 0.000 2.782 178 R HA 0.673 5.012 4.340 -0.001 0.000 0.258 178 R C 1.062 177.318 176.300 -0.074 0.000 1.055 178 R CA -0.165 55.883 56.100 -0.086 0.000 1.065 178 R CB 1.316 31.573 30.300 -0.070 0.000 1.172 178 R HN 1.031 nan 8.270 nan 0.000 0.510 179 G N 0.675 109.423 108.800 -0.087 0.000 2.153 179 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.252 179 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.252 179 G C 0.020 174.841 174.900 -0.132 0.000 0.994 179 G CA 0.039 45.084 45.100 -0.092 0.000 0.698 179 G HN 0.294 nan 8.290 nan 0.000 0.521 180 L N 0.574 121.701 121.223 -0.159 0.000 2.418 180 L HA 0.488 4.827 4.340 -0.001 0.000 0.265 180 L C 0.867 177.519 176.870 -0.364 0.000 1.143 180 L CA -0.337 54.357 54.840 -0.243 0.000 0.809 180 L CB 1.059 43.010 42.059 -0.180 0.000 1.124 180 L HN 0.120 nan 8.230 nan 0.000 0.456 181 T N 1.551 115.704 114.554 -0.669 0.000 2.875 181 T HA 0.255 4.604 4.350 -0.001 0.000 0.284 181 T C -0.357 173.908 174.700 -0.726 0.000 0.995 181 T CA -0.452 61.197 62.100 -0.751 0.000 1.060 181 T CB 1.630 69.825 68.868 -1.121 0.000 0.967 181 T HN 0.479 nan 8.240 nan 0.000 0.476 182 Q N 1.015 120.586 119.800 -0.381 0.000 2.282 182 Q HA 0.631 4.971 4.340 -0.001 0.000 0.260 182 Q C -0.412 175.537 176.000 -0.086 0.000 0.964 182 Q CA -0.692 54.989 55.803 -0.203 0.000 0.880 182 Q CB 1.223 29.901 28.738 -0.100 0.000 1.286 182 Q HN 0.890 nan 8.270 nan 0.000 0.445 183 G N 1.595 110.418 108.800 0.039 0.000 2.714 183 G HA2 0.314 4.273 3.960 -0.001 0.000 0.292 183 G HA3 0.314 4.273 3.960 -0.001 0.000 0.292 183 G C -0.573 174.485 174.900 0.264 0.000 1.308 183 G CA -0.787 44.449 45.100 0.227 0.000 0.964 183 G HN 0.789 nan 8.290 nan 0.000 0.484 184 N N -1.079 117.770 118.700 0.250 0.000 2.291 184 N HA 0.407 5.147 4.740 -0.001 0.000 0.244 184 N C 0.500 176.104 175.510 0.158 0.000 1.216 184 N CA 0.138 53.296 53.050 0.181 0.000 0.879 184 N CB 0.722 39.275 38.487 0.111 0.000 1.167 184 N HN 0.617 nan 8.380 nan 0.000 0.515 190 A N 0.628 123.449 122.820 0.002 0.000 2.568 190 A HA 1.073 5.393 4.320 -0.001 0.000 0.291 190 A C -0.288 177.304 177.584 0.015 0.000 1.159 190 A CA 0.060 52.093 52.037 -0.006 0.000 0.679 190 A CB 1.077 20.111 19.000 0.057 0.000 1.285 190 A HN 2.926 nan 8.150 nan 0.000 0.428 191 G N -0.685 108.121 108.800 0.010 0.000 2.682 191 G HA2 0.573 4.532 3.960 -0.001 0.000 0.290 191 G HA3 0.573 4.532 3.960 -0.001 0.000 0.290 191 G C -1.238 173.667 174.900 0.007 0.000 1.425 191 G CA -0.975 44.129 45.100 0.007 0.000 0.807 191 G HN 0.739 nan 8.290 nan 0.000 0.482 192 R N -0.347 120.152 120.500 -0.002 0.000 2.502 192 R HA 0.386 4.725 4.340 -0.001 0.000 0.292 192 R C 1.278 177.566 176.300 -0.020 0.000 0.998 192 R CA 1.586 57.680 56.100 -0.010 0.000 1.056 192 R CB 0.566 30.855 30.300 -0.020 0.000 0.939 192 R HN 1.412 nan 8.270 nan 0.000 0.411 193 G N 2.492 111.278 108.800 -0.024 0.000 2.352 193 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.204 193 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.204 193 G C 0.510 175.381 174.900 -0.048 0.000 1.004 193 G CA -0.042 45.028 45.100 -0.050 0.000 0.648 193 G HN 0.590 nan 8.290 nan 0.000 0.491 194 D N 1.536 121.925 120.400 -0.018 0.000 2.347 194 D HA 0.187 4.826 4.640 -0.001 0.000 0.215 194 D C 1.391 177.711 176.300 0.034 0.000 0.976 194 D CA 0.852 54.846 54.000 -0.011 0.000 0.884 194 D CB 0.024 40.818 40.800 -0.011 0.000 0.915 194 D HN 0.390 nan 8.370 nan 0.000 0.526 195 S N -0.588 115.150 115.700 0.064 0.000 2.552 195 S HA 0.310 4.780 4.470 -0.001 0.000 0.289 195 S C 1.591 176.222 174.600 0.051 0.000 1.304 195 S CA 0.641 58.906 58.200 0.107 0.000 1.063 195 S CB 1.028 64.300 63.200 0.119 0.000 0.848 195 S HN 0.451 nan 8.310 nan 0.000 0.499 196 G N 2.088 110.951 108.800 0.105 0.000 2.225 196 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.254 196 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.254 196 G C 0.438 175.396 174.900 0.096 0.000 0.988 196 G CA -0.101 45.074 45.100 0.124 0.000 0.625 196 G HN 1.138 nan 8.290 nan 0.000 0.527 197 G N 0.308 109.140 108.800 0.053 0.000 2.606 197 G HA2 0.522 4.482 3.960 -0.001 0.000 0.252 197 G HA3 0.522 4.482 3.960 -0.001 0.000 0.252 197 G C 0.497 175.355 174.900 -0.069 0.000 1.206 197 G CA 0.768 45.830 45.100 -0.063 0.000 0.861 197 G HN 1.131 nan 8.290 nan 0.000 0.561 198 S N -0.495 115.048 115.700 -0.262 0.000 2.549 198 S HA 0.229 4.699 4.470 -0.001 0.000 0.279 198 S C -1.046 173.517 174.600 -0.063 0.000 1.321 198 S CA -0.114 57.900 58.200 -0.310 0.000 1.054 198 S CB 0.738 63.605 63.200 -0.556 0.000 0.899 198 S HN 0.475 nan 8.310 nan 0.000 0.497 199 W N 2.209 123.473 121.300 -0.061 0.000 2.529 199 W HA 0.780 5.439 4.660 -0.001 0.000 0.321 199 W C 0.237 176.736 176.519 -0.034 0.000 1.047 199 W CA -0.455 56.750 57.345 -0.233 0.000 1.216 199 W CB 0.816 29.810 29.460 -0.776 0.000 1.357 199 W HN 0.587 nan 8.180 nan 0.000 0.489 200 I N 0.766 121.429 120.570 0.156 0.000 3.537 200 I HA 0.202 4.371 4.170 -0.001 0.000 0.312 200 I C 0.787 176.970 176.117 0.109 0.000 1.251 200 I CA -0.466 60.933 61.300 0.166 0.000 1.078 200 I CB 1.040 39.192 38.000 0.254 0.000 1.268 200 I HN 0.306 nan 8.210 nan 0.000 0.436 201 S N 0.879 116.635 115.700 0.094 0.000 2.497 201 S HA 0.449 4.919 4.470 -0.001 0.000 0.221 201 S C 0.759 175.398 174.600 0.065 0.000 1.037 201 S CA 0.202 58.459 58.200 0.096 0.000 0.920 201 S CB 0.069 63.321 63.200 0.085 0.000 0.800 201 S HN 0.679 nan 8.310 nan 0.000 0.505 208 Q N 1.263 121.079 119.800 0.027 0.000 2.331 208 Q HA 0.615 4.954 4.340 -0.001 0.000 0.257 208 Q C 0.269 176.256 176.000 -0.020 0.000 0.957 208 Q CA -0.295 55.503 55.803 -0.008 0.000 0.923 208 Q CB 1.804 30.543 28.738 0.002 0.000 1.212 208 Q HN 0.399 nan 8.270 nan 0.000 0.443 209 A N 3.374 126.115 122.820 -0.132 0.000 2.491 209 A HA 0.075 4.395 4.320 -0.001 0.000 0.261 209 A C 0.830 178.312 177.584 -0.170 0.000 1.101 209 A CA 0.023 51.878 52.037 -0.304 0.000 0.772 209 A CB 0.321 18.770 19.000 -0.919 0.000 1.043 209 A HN 0.600 nan 8.150 nan 0.000 0.501 210 Q N 1.745 121.529 119.800 -0.028 0.000 2.387 210 Q HA 0.302 4.642 4.340 -0.001 0.000 0.212 210 Q C 0.982 177.061 176.000 0.132 0.000 0.925 210 Q CA 1.275 57.101 55.803 0.038 0.000 0.901 210 Q CB 0.457 29.159 28.738 -0.059 0.000 1.020 210 Q HN 1.084 nan 8.270 nan 0.000 0.545 211 G N -0.101 108.797 108.800 0.162 0.000 2.335 211 G HA2 0.395 4.355 3.960 -0.001 0.000 0.291 211 G HA3 0.395 4.355 3.960 -0.001 0.000 0.291 211 G C -1.682 173.493 174.900 0.459 0.000 1.261 211 G CA -0.146 45.164 45.100 0.350 0.000 0.871 211 G HN 0.171 nan 8.290 nan 0.000 0.491 212 V N -2.823 117.354 119.914 0.438 0.000 2.656 212 V HA 0.814 4.933 4.120 -0.001 0.000 0.307 212 V C 0.235 176.601 176.094 0.454 0.000 1.051 212 V CA -0.941 61.610 62.300 0.418 0.000 0.893 212 V CB 1.594 33.609 31.823 0.320 0.000 0.999 212 V HN 1.149 nan 8.190 nan 0.000 0.426 213 M N 3.999 123.928 119.600 0.548 0.000 2.408 213 M HA 0.175 4.654 4.480 -0.001 0.000 0.363 213 M C 1.153 177.693 176.300 0.399 0.000 1.636 213 M CA 1.344 56.994 55.300 0.583 0.000 1.029 213 M CB 0.722 33.597 32.600 0.458 0.000 2.068 213 M HN 1.120 nan 8.290 nan 0.000 0.466 214 S N 2.945 118.879 115.700 0.391 0.000 2.433 214 S HA 0.598 5.067 4.470 -0.001 0.000 0.216 214 S C 0.569 175.378 174.600 0.348 0.000 1.031 214 S CA 0.486 58.925 58.200 0.399 0.000 0.931 214 S CB -0.014 63.414 63.200 0.380 0.000 0.875 214 S HN 0.921 nan 8.310 nan 0.000 0.553 215 G N 0.175 109.172 108.800 0.327 0.000 2.645 215 G HA2 0.604 4.563 3.960 -0.001 0.000 0.292 215 G HA3 0.604 4.563 3.960 -0.001 0.000 0.292 215 G C -1.739 173.306 174.900 0.242 0.000 1.415 215 G CA -0.388 44.854 45.100 0.238 0.000 0.785 215 G HN 1.008 nan 8.290 nan 0.000 0.483 216 L N -2.569 118.765 121.223 0.184 0.000 2.720 216 L HA 0.646 4.986 4.340 -0.001 0.000 0.261 216 L C -1.051 175.892 176.870 0.123 0.000 1.046 216 L CA -1.403 53.532 54.840 0.159 0.000 0.886 216 L CB 2.237 44.383 42.059 0.145 0.000 1.493 216 L HN 0.529 nan 8.230 nan 0.000 0.407 217 N N 1.492 120.253 118.700 0.101 0.000 2.807 217 N HA 0.156 4.895 4.740 -0.001 0.000 0.259 217 N C -0.481 175.064 175.510 0.058 0.000 1.149 217 N CA -0.270 52.826 53.050 0.076 0.000 1.042 217 N CB 1.193 39.719 38.487 0.066 0.000 1.367 217 N HN 0.598 nan 8.380 nan 0.000 0.516 218 V N 2.571 122.515 119.914 0.051 0.000 3.083 218 V HA 0.074 4.194 4.120 -0.001 0.000 0.306 218 V C 1.193 177.304 176.094 0.027 0.000 1.077 218 V CA -0.335 61.986 62.300 0.035 0.000 1.073 218 V CB 0.326 32.164 31.823 0.024 0.000 1.081 218 V HN 0.868 nan 8.190 nan 0.000 0.474 219 N N 2.359 121.063 118.700 0.007 0.000 2.294 219 N HA -0.157 4.582 4.740 -0.001 0.000 0.218 219 N C 0.923 176.445 175.510 0.020 0.000 1.183 219 N CA 1.610 54.667 53.050 0.012 0.000 0.830 219 N CB -0.955 37.534 38.487 0.002 0.000 0.841 219 N HN 0.997 nan 8.380 nan 0.000 0.340 220 c N -4.528 114.079 118.600 0.012 0.000 5.319 220 c HA -0.038 4.532 4.570 -0.001 0.000 0.239 220 c C 1.330 175.424 174.090 0.007 0.000 1.472 220 c CA 0.429 56.762 56.329 0.006 0.000 1.403 220 c CB -2.369 40.138 42.510 -0.005 0.000 2.126 220 c HN 1.012 nan 8.230 nan 0.000 0.613 221 G N 0.436 109.242 108.800 0.009 0.000 3.782 221 G HA2 0.445 4.404 3.960 -0.001 0.000 0.288 221 G HA3 0.445 4.404 3.960 -0.001 0.000 0.288 221 G C 0.870 175.777 174.900 0.012 0.000 1.300 221 G CA 1.230 46.335 45.100 0.009 0.000 1.261 221 G HN 1.664 nan 8.290 nan 0.000 0.591 222 S N -0.601 115.119 115.700 0.032 0.000 2.474 222 S HA -0.460 4.010 4.470 -0.001 0.000 0.267 222 S C 1.482 176.100 174.600 0.030 0.000 1.360 222 S CA 2.321 60.539 58.200 0.030 0.000 1.530 222 S CB -0.930 62.284 63.200 0.023 0.000 2.034 222 S HN 0.563 nan 8.310 nan 0.000 0.755 223 Q N 0.517 120.336 119.800 0.032 0.000 2.282 223 Q HA 0.261 4.600 4.340 -0.001 0.000 0.206 223 Q C 0.453 176.477 176.000 0.041 0.000 0.878 223 Q CA -0.125 55.697 55.803 0.032 0.000 0.944 223 Q CB 0.392 29.146 28.738 0.027 0.000 1.100 223 Q HN 0.606 nan 8.270 nan 0.000 0.509 224 R N 0.530 121.060 120.500 0.051 0.000 2.357 224 R HA 0.307 4.647 4.340 -0.001 0.000 0.296 224 R C -0.377 175.970 176.300 0.079 0.000 1.052 224 R CA -0.073 56.068 56.100 0.068 0.000 0.988 224 R CB 1.386 31.733 30.300 0.080 0.000 1.025 224 R HN -0.145 nan 8.270 nan 0.000 0.469 225 S N 1.657 117.409 115.700 0.086 0.000 2.653 225 S HA 0.269 4.739 4.470 -0.001 0.000 0.272 225 S C -1.053 173.623 174.600 0.126 0.000 1.221 225 S CA -0.591 57.659 58.200 0.083 0.000 1.149 225 S CB 0.668 63.901 63.200 0.055 0.000 1.029 225 S HN 0.519 nan 8.310 nan 0.000 0.481 226 S N 5.409 121.220 115.700 0.185 0.000 2.456 226 S HA 0.610 5.080 4.470 -0.001 0.000 0.316 226 S C -0.509 174.219 174.600 0.212 0.000 1.089 226 S CA -0.712 57.663 58.200 0.292 0.000 1.101 226 S CB 0.802 64.280 63.200 0.464 0.000 0.995 226 S HN 0.721 nan 8.310 nan 0.000 0.468 227 L N 3.907 125.229 121.223 0.165 0.000 2.334 227 L HA 0.787 5.126 4.340 -0.001 0.000 0.273 227 L C -0.755 176.122 176.870 0.011 0.000 1.013 227 L CA -1.030 53.795 54.840 -0.026 0.000 0.816 227 L CB 1.102 43.166 42.059 0.007 0.000 1.278 227 L HN 0.705 nan 8.230 nan 0.000 0.431 228 F N -0.817 118.941 119.950 -0.320 0.000 2.613 228 F HA 0.666 5.193 4.527 -0.001 0.000 0.310 228 F C -0.501 175.205 175.800 -0.156 0.000 1.085 228 F CA -1.267 56.549 58.000 -0.307 0.000 0.945 228 F CB 1.451 39.871 39.000 -0.966 0.000 1.298 228 F HN 0.418 nan 8.300 nan 0.000 0.455 229 E N 2.179 122.480 120.200 0.168 0.000 2.289 229 E HA 0.314 4.663 4.350 -0.001 0.000 0.278 229 E C -0.597 176.147 176.600 0.238 0.000 1.032 229 E CA -0.311 56.171 56.400 0.136 0.000 0.854 229 E CB 0.712 30.535 29.700 0.205 0.000 1.046 229 E HN 0.646 nan 8.360 nan 0.000 0.409 230 R N 3.788 124.354 120.500 0.111 0.000 2.522 230 R HA 0.017 4.356 4.340 -0.001 0.000 0.284 230 R C 0.912 177.306 176.300 0.157 0.000 1.032 230 R CA -0.302 55.892 56.100 0.156 0.000 1.049 230 R CB 0.388 30.712 30.300 0.040 0.000 0.956 230 R HN 0.632 nan 8.270 nan 0.000 0.422 231 L N 3.614 124.931 121.223 0.158 0.000 2.072 231 L HA -0.168 4.171 4.340 -0.001 0.000 0.205 231 L C 1.925 178.823 176.870 0.047 0.000 1.079 231 L CA 1.805 56.710 54.840 0.108 0.000 0.752 231 L CB -0.310 41.761 42.059 0.020 0.000 0.906 231 L HN 0.630 nan 8.230 nan 0.000 0.436 232 Q N 0.049 119.860 119.800 0.018 0.000 2.045 232 Q HA -0.196 4.144 4.340 -0.001 0.000 0.206 232 Q C -0.469 175.521 176.000 -0.017 0.000 0.991 232 Q CA 2.611 58.409 55.803 -0.009 0.000 0.851 232 Q CB -1.364 27.367 28.738 -0.011 0.000 0.911 232 Q HN 0.474 nan 8.270 nan 0.000 0.418 233 P HA -0.176 nan 4.420 nan 0.000 0.216 233 P C 1.117 178.372 177.300 -0.075 0.000 1.150 233 P CA 1.358 64.434 63.100 -0.041 0.000 0.837 233 P CB -0.120 31.564 31.700 -0.026 0.000 0.786 234 I N -0.547 120.010 120.570 -0.023 0.000 2.202 234 I HA -0.212 3.957 4.170 -0.001 0.000 0.242 234 I C 2.734 178.819 176.117 -0.054 0.000 1.091 234 I CA 1.207 62.495 61.300 -0.020 0.000 1.368 234 I CB -0.835 37.254 38.000 0.148 0.000 1.058 234 I HN -0.168 nan 8.210 nan 0.000 0.410 235 L N 0.593 121.808 121.223 -0.013 0.000 2.079 235 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 235 L C 2.760 179.586 176.870 -0.073 0.000 1.081 235 L CA 1.912 56.732 54.840 -0.033 0.000 0.752 235 L CB -0.678 41.361 42.059 -0.033 0.000 0.896 235 L HN 0.415 nan 8.230 nan 0.000 0.433 236 S N -1.482 114.165 115.700 -0.088 0.000 2.421 236 S HA -0.185 4.284 4.470 -0.001 0.000 0.224 236 S C 1.874 176.396 174.600 -0.130 0.000 1.035 236 S CA 0.397 58.544 58.200 -0.088 0.000 0.953 236 S CB -0.216 62.943 63.200 -0.070 0.000 0.810 236 S HN 0.405 nan 8.310 nan 0.000 0.497 237 Q N -0.127 119.540 119.800 -0.222 0.000 2.135 237 Q HA -0.144 4.196 4.340 -0.001 0.000 0.204 237 Q C 0.858 176.618 176.000 -0.400 0.000 0.981 237 Q CA 1.549 57.136 55.803 -0.361 0.000 0.856 237 Q CB -0.151 28.240 28.738 -0.578 0.000 0.902 237 Q HN 0.738 nan 8.270 nan 0.000 0.425 238 Y N -1.402 118.859 120.300 -0.064 0.000 2.458 238 Y HA 0.322 4.872 4.550 -0.000 0.000 0.256 238 Y C 1.152 176.929 175.900 -0.205 0.000 1.159 238 Y CA 0.183 58.203 58.100 -0.134 0.000 1.261 238 Y CB 0.803 39.083 38.460 -0.299 0.000 1.119 238 Y HN 0.211 nan 8.280 nan 0.000 0.524 239 G N 1.172 109.942 108.800 -0.050 0.000 2.225 239 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.264 239 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.264 239 G C -0.181 174.642 174.900 -0.129 0.000 1.060 239 G CA 0.013 45.069 45.100 -0.073 0.000 0.833 239 G HN 0.263 nan 8.290 nan 0.000 0.498 240 L N 0.169 121.302 121.223 -0.150 0.000 2.357 240 L HA 0.650 4.989 4.340 -0.001 0.000 0.273 240 L C 0.528 177.337 176.870 -0.102 0.000 1.080 240 L CA -0.588 54.142 54.840 -0.182 0.000 0.803 240 L CB 1.759 43.700 42.059 -0.197 0.000 1.174 240 L HN 0.164 nan 8.230 nan 0.000 0.443 241 S N 2.454 118.103 115.700 -0.085 0.000 2.502 241 S HA 0.441 4.911 4.470 -0.001 0.000 0.304 241 S C -0.599 173.984 174.600 -0.027 0.000 1.097 241 S CA -0.571 57.599 58.200 -0.050 0.000 1.045 241 S CB 1.785 64.961 63.200 -0.041 0.000 1.019 241 S HN 0.345 nan 8.310 nan 0.000 0.481 242 L N 4.444 125.651 121.223 -0.026 0.000 2.410 242 L HA 0.331 4.671 4.340 -0.001 0.000 0.273 242 L C -0.496 176.378 176.870 0.007 0.000 1.152 242 L CA 0.115 54.950 54.840 -0.009 0.000 0.855 242 L CB 0.512 42.535 42.059 -0.061 0.000 1.129 242 L HN 0.463 nan 8.230 nan 0.000 0.463 243 V N 4.878 124.816 119.914 0.041 0.000 2.479 243 V HA 0.337 4.456 4.120 -0.001 0.000 0.281 243 V C 0.603 176.720 176.094 0.039 0.000 1.031 243 V CA 0.197 62.522 62.300 0.042 0.000 1.038 243 V CB 0.403 32.265 31.823 0.064 0.000 0.981 243 V HN 0.983 nan 8.190 nan 0.000 0.478 244 T N 2.212 116.779 114.554 0.023 0.000 2.916 244 T HA 0.886 5.235 4.350 -0.001 0.000 0.292 244 T C -0.099 174.612 174.700 0.018 0.000 1.055 244 T CA -0.214 61.897 62.100 0.018 0.000 1.009 244 T CB 2.208 71.077 68.868 0.002 0.000 1.118 244 T HN 0.885 nan 8.240 nan 0.000 0.497 245 G N 0.000 108.811 108.800 0.018 0.000 5.446 245 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 245 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 245 G CA 0.000 45.109 45.100 0.015 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925