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 3cx5_1_U DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGAG LVQPSQSLSL TcSVTGYSIT SGYYWNWIRL FPGNKLEWVG DATA SEQUENCE YISNVGDNNY NPSLKDRLSI TRDTSKNQFF LKLNSVTTED TATYYcARSE DATA SEQUENCE YYSVTGYAMD YWGQGTTVTV SSAWRHP 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.568 176.600 -0.054 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.717 29.700 0.029 0.000 0.812 2 V N 1.727 121.517 119.914 -0.208 0.000 2.461 2 V HA 0.427 4.547 4.120 0.000 0.000 0.275 2 V C -0.163 175.752 176.094 -0.298 0.000 1.047 2 V CA -0.298 61.778 62.300 -0.374 0.000 0.955 2 V CB 0.851 32.100 31.823 -0.957 0.000 0.988 2 V HN 0.480 nan 8.190 nan 0.000 0.471 3 K N 4.551 124.885 120.400 -0.110 0.000 2.443 3 K HA 0.599 4.919 4.320 0.000 0.000 0.252 3 K C -1.600 175.024 176.600 0.042 0.000 0.933 3 K CA -0.753 55.529 56.287 -0.008 0.000 0.792 3 K CB 2.561 35.072 32.500 0.018 0.000 1.185 3 K HN 0.379 nan 8.250 nan 0.000 0.425 4 L N 3.069 124.348 121.223 0.093 0.000 2.318 4 L HA 0.301 4.641 4.340 0.000 0.000 0.277 4 L C -0.226 176.694 176.870 0.084 0.000 1.008 4 L CA -0.277 54.626 54.840 0.105 0.000 0.846 4 L CB 1.426 43.583 42.059 0.163 0.000 1.220 4 L HN 0.252 nan 8.230 nan 0.000 0.423 5 Q N 3.376 123.204 119.800 0.046 0.000 2.347 5 Q HA 0.372 4.712 4.340 0.000 0.000 0.262 5 Q C -0.628 175.393 176.000 0.035 0.000 0.980 5 Q CA -0.281 55.551 55.803 0.048 0.000 0.867 5 Q CB 2.047 30.807 28.738 0.037 0.000 1.242 5 Q HN 0.555 nan 8.270 nan 0.000 0.453 6 E N 0.954 121.194 120.200 0.066 0.000 2.283 6 E HA 0.504 4.854 4.350 0.000 0.000 0.271 6 E C -0.385 176.260 176.600 0.075 0.000 1.031 6 E CA -0.328 56.126 56.400 0.091 0.000 0.868 6 E CB 1.348 31.137 29.700 0.149 0.000 1.094 6 E HN 0.636 nan 8.360 nan 0.000 0.401 7 S N 0.230 115.978 115.700 0.080 0.000 2.615 7 S HA 0.866 5.336 4.470 0.000 0.000 0.269 7 S C -0.334 174.283 174.600 0.028 0.000 1.161 7 S CA -0.342 57.886 58.200 0.045 0.000 0.817 7 S CB 2.023 65.248 63.200 0.040 0.000 1.131 7 S HN 0.909 nan 8.310 nan 0.000 0.467 8 G N -0.284 108.511 108.800 -0.008 0.000 2.375 8 G HA2 0.525 4.485 3.960 0.000 0.000 0.663 8 G HA3 0.525 4.485 3.960 0.000 0.000 0.663 8 G C -0.246 174.609 174.900 -0.074 0.000 1.391 8 G CA -0.335 44.738 45.100 -0.046 0.000 0.949 8 G HN 1.860 nan 8.290 nan 0.000 0.646 9 A N -0.104 122.658 122.820 -0.095 0.000 2.548 9 A HA 0.567 4.887 4.320 0.000 0.000 0.247 9 A C 1.543 179.053 177.584 -0.123 0.000 1.067 9 A CA 1.361 53.334 52.037 -0.105 0.000 0.757 9 A CB 0.358 19.290 19.000 -0.114 0.000 0.996 9 A HN 2.353 nan 8.150 nan 0.000 0.504 10 G N 1.204 109.943 108.800 -0.102 0.000 3.448 10 G HA2 0.425 4.385 3.960 0.000 0.000 0.261 10 G HA3 0.425 4.385 3.960 0.000 0.000 0.261 10 G C -0.292 174.554 174.900 -0.090 0.000 1.173 10 G CA 0.135 45.176 45.100 -0.100 0.000 0.835 10 G HN 0.683 nan 8.290 nan 0.000 0.534 11 L N 1.207 122.370 121.223 -0.101 0.000 2.541 11 L HA 0.582 4.922 4.340 0.000 0.000 0.266 11 L C -0.745 176.067 176.870 -0.097 0.000 0.966 11 L CA -1.008 53.779 54.840 -0.087 0.000 0.871 11 L CB 2.154 44.162 42.059 -0.086 0.000 1.232 11 L HN 0.002 nan 8.230 nan 0.000 0.408 12 V N 1.535 121.399 119.914 -0.084 0.000 2.656 12 V HA 0.630 4.750 4.120 0.000 0.000 0.307 12 V C -0.283 175.779 176.094 -0.053 0.000 1.051 12 V CA -0.792 61.459 62.300 -0.082 0.000 0.893 12 V CB 1.629 33.391 31.823 -0.103 0.000 0.999 12 V HN 0.780 nan 8.190 nan 0.000 0.426 13 Q N 4.456 124.228 119.800 -0.045 0.000 2.373 13 Q HA 0.321 4.661 4.340 0.000 0.000 0.255 13 Q C -2.289 173.698 176.000 -0.023 0.000 0.980 13 Q CA -1.512 54.277 55.803 -0.024 0.000 0.882 13 Q CB 0.882 29.610 28.738 -0.016 0.000 1.249 13 Q HN 0.620 nan 8.270 nan 0.000 0.438 14 P HA -0.164 nan 4.420 nan 0.000 0.267 14 P C 0.168 177.459 177.300 -0.014 0.000 1.200 14 P CA 0.616 63.710 63.100 -0.009 0.000 0.772 14 P CB 1.255 32.954 31.700 -0.000 0.000 0.855 15 S N -0.597 115.093 115.700 -0.017 0.000 2.524 15 S HA -0.143 4.327 4.470 0.000 0.000 0.254 15 S C 0.587 175.169 174.600 -0.030 0.000 1.258 15 S CA 1.060 59.248 58.200 -0.020 0.000 1.448 15 S CB -1.141 62.050 63.200 -0.015 0.000 1.806 15 S HN 0.634 nan 8.310 nan 0.000 0.630 16 Q N 1.082 120.859 119.800 -0.037 0.000 2.171 16 Q HA 0.622 4.962 4.340 0.000 0.000 0.217 16 Q C -0.015 175.945 176.000 -0.066 0.000 0.995 16 Q CA -0.099 55.674 55.803 -0.049 0.000 0.979 16 Q CB 1.057 29.764 28.738 -0.052 0.000 1.152 16 Q HN 0.413 nan 8.270 nan 0.000 0.525 17 S N 0.825 116.477 115.700 -0.080 0.000 2.480 17 S HA 0.372 4.842 4.470 0.000 0.000 0.286 17 S C -0.428 174.092 174.600 -0.133 0.000 1.180 17 S CA -0.632 57.506 58.200 -0.102 0.000 1.075 17 S CB 0.596 63.737 63.200 -0.098 0.000 0.996 17 S HN 0.353 nan 8.310 nan 0.000 0.487 18 L N 3.575 124.697 121.223 -0.169 0.000 2.305 18 L HA 0.564 4.904 4.340 0.000 0.000 0.281 18 L C -0.442 176.274 176.870 -0.257 0.000 1.085 18 L CA 0.485 55.184 54.840 -0.236 0.000 0.813 18 L CB 0.976 42.846 42.059 -0.316 0.000 1.157 18 L HN 0.534 nan 8.230 nan 0.000 0.436 19 S N 6.183 121.734 115.700 -0.248 0.000 2.707 19 S HA 0.731 5.201 4.470 0.000 0.000 0.303 19 S C -0.793 173.669 174.600 -0.230 0.000 1.132 19 S CA -0.522 57.543 58.200 -0.225 0.000 1.046 19 S CB 0.938 64.038 63.200 -0.166 0.000 1.004 19 S HN 0.559 nan 8.310 nan 0.000 0.483 20 L N 2.621 123.676 121.223 -0.280 0.000 2.370 20 L HA 0.757 5.097 4.340 0.000 0.000 0.266 20 L C -0.053 176.823 176.870 0.009 0.000 1.002 20 L CA -0.771 53.928 54.840 -0.234 0.000 0.818 20 L CB 2.492 44.231 42.059 -0.532 0.000 1.325 20 L HN 0.678 nan 8.230 nan 0.000 0.418 21 T N -1.692 112.972 114.554 0.183 0.000 2.861 21 T HA 0.422 4.772 4.350 0.000 0.000 0.287 21 T C -0.943 173.845 174.700 0.147 0.000 1.003 21 T CA -0.667 61.597 62.100 0.273 0.000 0.977 21 T CB 1.598 70.668 68.868 0.338 0.000 0.996 21 T HN 0.624 nan 8.240 nan 0.000 0.448 22 c N 3.495 121.999 118.600 -0.161 0.000 2.293 22 c HA 0.699 5.269 4.570 0.000 0.000 0.323 22 c C 0.257 174.157 174.090 -0.316 0.000 1.240 22 c CA -0.335 55.757 56.329 -0.396 0.000 1.497 22 c CB -0.526 41.275 42.510 -1.181 0.000 2.171 22 c HN 0.982 nan 8.230 nan 0.000 0.465 23 S N 4.478 120.100 115.700 -0.129 0.000 2.411 23 S HA 0.406 4.876 4.470 0.000 0.000 0.294 23 S C -0.130 174.443 174.600 -0.045 0.000 1.115 23 S CA -0.362 57.789 58.200 -0.081 0.000 1.071 23 S CB 0.723 63.905 63.200 -0.029 0.000 0.967 23 S HN 0.664 nan 8.310 nan 0.000 0.488 24 V N 4.464 124.343 119.914 -0.059 0.000 2.439 24 V HA 0.610 4.730 4.120 0.000 0.000 0.282 24 V C 0.532 176.601 176.094 -0.041 0.000 1.039 24 V CA -0.625 61.656 62.300 -0.032 0.000 0.913 24 V CB 1.461 33.220 31.823 -0.108 0.000 0.983 24 V HN 0.929 nan 8.190 nan 0.000 0.460 25 T N 0.107 114.657 114.554 -0.008 0.000 2.906 25 T HA 0.693 5.043 4.350 0.000 0.000 0.295 25 T C 0.690 175.399 174.700 0.014 0.000 1.061 25 T CA -0.011 62.085 62.100 -0.007 0.000 1.000 25 T CB 1.764 70.630 68.868 -0.004 0.000 1.103 25 T HN 1.676 nan 8.240 nan 0.000 0.486 26 G N 0.046 108.858 108.800 0.020 0.000 2.159 26 G HA2 -0.200 3.760 3.960 0.000 0.000 0.256 26 G HA3 -0.200 3.760 3.960 0.000 0.000 0.256 26 G C -0.251 174.736 174.900 0.146 0.000 0.977 26 G CA 0.472 45.601 45.100 0.048 0.000 0.652 26 G HN 1.307 nan 8.290 nan 0.000 0.531 27 Y N 0.191 120.476 120.300 -0.024 0.000 2.393 27 Y HA 0.472 5.022 4.550 0.000 0.000 0.320 27 Y C -0.261 175.616 175.900 -0.038 0.000 1.241 27 Y CA -0.349 57.766 58.100 0.024 0.000 1.122 27 Y CB 1.089 39.625 38.460 0.127 0.000 1.322 27 Y HN 0.211 nan 8.280 nan 0.000 0.441 28 S N 6.107 121.583 115.700 -0.372 0.000 2.523 28 S HA 0.252 4.722 4.470 0.000 0.000 0.275 28 S C 1.159 175.645 174.600 -0.190 0.000 1.281 28 S CA -0.636 57.401 58.200 -0.270 0.000 1.050 28 S CB 0.686 63.719 63.200 -0.279 0.000 0.937 28 S HN 0.562 nan 8.310 nan 0.000 0.492 29 I N 2.853 123.196 120.570 -0.378 0.000 2.315 29 I HA -0.110 4.060 4.170 0.000 0.000 0.248 29 I C 2.646 178.632 176.117 -0.218 0.000 1.117 29 I CA 1.394 62.307 61.300 -0.645 0.000 1.404 29 I CB -1.734 35.800 38.000 -0.776 0.000 1.071 29 I HN 0.668 nan 8.210 nan 0.000 0.419 30 T N 0.083 114.536 114.554 -0.168 0.000 2.851 30 T HA 0.001 4.351 4.350 0.000 0.000 0.262 30 T C 1.178 175.827 174.700 -0.085 0.000 1.043 30 T CA 0.906 62.944 62.100 -0.102 0.000 1.140 30 T CB -0.033 68.775 68.868 -0.100 0.000 0.872 30 T HN 0.200 nan 8.240 nan 0.000 0.446 31 S N 1.349 116.977 115.700 -0.120 0.000 3.700 31 S HA 0.626 5.096 4.470 0.000 0.000 0.192 31 S C 0.359 174.887 174.600 -0.121 0.000 1.430 31 S CA -0.418 57.693 58.200 -0.149 0.000 0.999 31 S CB 0.434 63.512 63.200 -0.203 0.000 1.411 31 S HN 0.759 nan 8.310 nan 0.000 0.491 32 G N 0.582 109.379 108.800 -0.005 0.000 2.696 32 G HA2 0.495 4.455 3.960 0.000 0.000 0.151 32 G HA3 0.495 4.455 3.960 0.000 0.000 0.151 32 G C -1.015 173.716 174.900 -0.282 0.000 1.197 32 G CA -0.473 44.707 45.100 0.133 0.000 1.053 32 G HN 0.343 nan 8.290 nan 0.000 0.546 33 Y N -0.679 119.611 120.300 -0.017 0.000 3.252 33 Y HA 0.676 5.226 4.550 0.000 0.000 0.369 33 Y C -0.366 175.024 175.900 -0.850 0.000 1.223 33 Y CA -0.439 57.380 58.100 -0.470 0.000 1.036 33 Y CB 0.208 38.408 38.460 -0.433 0.000 1.152 33 Y HN 0.318 nan 8.280 nan 0.000 0.885 34 Y N -1.272 118.727 120.300 -0.501 0.000 2.364 34 Y HA 0.302 4.852 4.550 0.000 0.000 0.340 34 Y C -1.589 173.715 175.900 -0.993 0.000 0.975 34 Y CA -1.298 56.399 58.100 -0.671 0.000 1.089 34 Y CB 0.881 38.889 38.460 -0.753 0.000 1.192 34 Y HN 0.269 nan 8.280 nan 0.000 0.454 35 W N 4.068 125.201 121.300 -0.279 0.000 2.299 35 W HA 0.466 5.126 4.660 -0.000 0.000 0.319 35 W C -0.423 175.881 176.519 -0.358 0.000 1.008 35 W CA -0.592 56.373 57.345 -0.634 0.000 1.384 35 W CB 0.508 29.094 29.460 -1.456 0.000 1.220 35 W HN 0.433 nan 8.180 nan 0.000 0.402 36 N N 1.197 119.904 118.700 0.011 0.000 2.478 36 N HA 0.478 5.218 4.740 0.000 0.000 0.275 36 N C -1.274 174.313 175.510 0.128 0.000 1.221 36 N CA -0.549 52.644 53.050 0.238 0.000 0.979 36 N CB 1.495 40.171 38.487 0.315 0.000 1.202 36 N HN 0.340 nan 8.380 nan 0.000 0.564 37 W N 0.853 122.322 121.300 0.282 0.000 3.097 37 W HA 0.536 5.196 4.660 0.000 0.000 0.335 37 W C -0.353 176.231 176.519 0.108 0.000 1.114 37 W CA -0.674 56.805 57.345 0.223 0.000 1.231 37 W CB 1.167 30.748 29.460 0.201 0.000 1.388 37 W HN 0.365 nan 8.180 nan 0.000 0.485 38 I N 1.038 121.876 120.570 0.447 0.000 3.074 38 I HA 0.747 4.917 4.170 0.000 0.000 0.310 38 I C -0.897 175.310 176.117 0.149 0.000 1.153 38 I CA -1.468 60.004 61.300 0.287 0.000 0.993 38 I CB 2.230 40.473 38.000 0.404 0.000 1.237 38 I HN 0.448 nan 8.210 nan 0.000 0.443 39 R N 3.788 124.218 120.500 -0.117 0.000 2.686 39 R HA 0.692 5.032 4.340 0.000 0.000 0.283 39 R C -2.162 173.915 176.300 -0.371 0.000 0.978 39 R CA -0.878 54.925 56.100 -0.495 0.000 0.897 39 R CB 2.201 31.812 30.300 -1.147 0.000 1.192 39 R HN 0.758 nan 8.270 nan 0.000 0.457 40 L N 3.535 124.597 121.223 -0.269 0.000 2.318 40 L HA 0.459 4.799 4.340 0.000 0.000 0.277 40 L C -1.363 175.393 176.870 -0.190 0.000 1.008 40 L CA -0.510 54.261 54.840 -0.115 0.000 0.846 40 L CB 0.679 42.831 42.059 0.154 0.000 1.220 40 L HN 0.620 nan 8.230 nan 0.000 0.423 41 F N 5.949 125.917 119.950 0.030 0.000 2.406 41 F HA 0.352 4.879 4.527 0.000 0.000 0.327 41 F C -0.784 175.037 175.800 0.036 0.000 1.153 41 F CA -1.010 57.005 58.000 0.025 0.000 1.218 41 F CB 0.194 39.204 39.000 0.017 0.000 1.215 41 F HN 0.496 nan 8.300 nan 0.000 0.570 42 P HA -0.121 nan 4.420 nan 0.000 0.221 42 P C 1.086 178.457 177.300 0.119 0.000 1.145 42 P CA 1.360 64.546 63.100 0.142 0.000 0.795 42 P CB -0.111 31.660 31.700 0.119 0.000 0.775 43 G N -0.199 108.684 108.800 0.138 0.000 3.279 43 G HA2 -0.050 3.910 3.960 0.000 0.000 0.230 43 G HA3 -0.050 3.910 3.960 0.000 0.000 0.230 43 G C 0.424 175.384 174.900 0.099 0.000 1.230 43 G CA -0.371 44.783 45.100 0.090 0.000 0.891 43 G HN 0.229 nan 8.290 nan 0.000 0.518 44 N N 0.094 118.865 118.700 0.118 0.000 2.714 44 N HA -0.151 4.589 4.740 0.000 0.000 0.252 44 N C -0.234 175.341 175.510 0.108 0.000 1.014 44 N CA 1.273 54.382 53.050 0.097 0.000 0.735 44 N CB -0.575 37.946 38.487 0.056 0.000 0.924 44 N HN 0.737 nan 8.380 nan 0.000 0.540 45 K N -0.015 120.493 120.400 0.179 0.000 2.527 45 K HA 0.454 4.774 4.320 0.000 0.000 0.240 45 K C 0.071 176.815 176.600 0.240 0.000 0.989 45 K CA -0.665 55.735 56.287 0.189 0.000 0.985 45 K CB 1.061 33.667 32.500 0.177 0.000 1.221 45 K HN 0.044 nan 8.250 nan 0.000 0.458 46 L N 2.395 123.704 121.223 0.143 0.000 2.485 46 L HA 0.129 4.469 4.340 0.000 0.000 0.275 46 L C 0.211 177.183 176.870 0.170 0.000 1.207 46 L CA 0.374 55.288 54.840 0.123 0.000 0.855 46 L CB 0.570 42.687 42.059 0.096 0.000 1.114 46 L HN 0.781 nan 8.230 nan 0.000 0.485 47 E N 2.553 122.842 120.200 0.149 0.000 2.275 47 E HA 0.140 4.490 4.350 0.000 0.000 0.270 47 E C -1.690 175.038 176.600 0.215 0.000 0.882 47 E CA -0.837 55.681 56.400 0.197 0.000 0.758 47 E CB 1.353 31.191 29.700 0.229 0.000 1.195 47 E HN 0.467 nan 8.360 nan 0.000 0.419 48 W N 6.478 127.833 121.300 0.092 0.000 2.388 48 W HA 0.247 4.907 4.660 0.000 0.000 0.308 48 W C -0.131 176.452 176.519 0.107 0.000 1.263 48 W CA -0.303 57.102 57.345 0.101 0.000 1.286 48 W CB 0.831 30.334 29.460 0.072 0.000 1.294 48 W HN 0.418 nan 8.180 nan 0.000 0.493 49 V N 6.131 125.799 119.914 -0.409 0.000 2.302 49 V HA 0.301 4.421 4.120 0.000 0.000 0.243 49 V C 1.342 176.915 176.094 -0.869 0.000 1.036 49 V CA 1.786 63.833 62.300 -0.421 0.000 1.020 49 V CB -1.152 30.606 31.823 -0.109 0.000 0.657 49 V HN 0.859 nan 8.190 nan 0.000 0.453 50 G N -1.584 106.531 108.800 -1.141 0.000 2.327 50 G HA2 0.410 4.370 3.960 0.000 0.000 0.291 50 G HA3 0.410 4.370 3.960 0.000 0.000 0.291 50 G C -1.646 173.222 174.900 -0.054 0.000 1.290 50 G CA -0.187 44.304 45.100 -1.014 0.000 0.857 50 G HN 0.510 nan 8.290 nan 0.000 0.520 51 Y N -1.990 118.444 120.300 0.223 0.000 2.744 51 Y HA 0.859 5.409 4.550 0.000 0.000 0.330 51 Y C -1.289 174.773 175.900 0.270 0.000 1.263 51 Y CA -1.606 56.680 58.100 0.311 0.000 1.065 51 Y CB 2.016 40.679 38.460 0.340 0.000 1.306 51 Y HN 0.825 nan 8.280 nan 0.000 0.459 52 I N 2.941 123.912 120.570 0.668 0.000 2.512 52 I HA 0.397 4.567 4.170 0.000 0.000 0.287 52 I C -0.499 175.846 176.117 0.379 0.000 1.069 52 I CA -0.570 61.013 61.300 0.473 0.000 1.056 52 I CB 1.829 40.022 38.000 0.323 0.000 1.229 52 I HN 0.934 nan 8.210 nan 0.000 0.429 53 S N 3.659 119.568 115.700 0.348 0.000 2.608 53 S HA 0.084 4.554 4.470 0.000 0.000 0.261 53 S C 1.014 175.633 174.600 0.031 0.000 1.314 53 S CA 0.279 58.520 58.200 0.068 0.000 0.992 53 S CB 0.690 63.943 63.200 0.088 0.000 0.935 53 S HN 0.864 nan 8.310 nan 0.000 0.564 54 N N -0.076 118.562 118.700 -0.103 0.000 2.453 54 N HA -0.107 4.633 4.740 0.000 0.000 0.183 54 N C 0.925 176.411 175.510 -0.040 0.000 1.041 54 N CA 1.036 54.075 53.050 -0.018 0.000 0.900 54 N CB -0.385 38.060 38.487 -0.069 0.000 0.961 54 N HN 0.358 nan 8.380 nan 0.000 0.443 55 V N -1.294 118.596 119.914 -0.039 0.000 3.052 55 V HA 0.352 4.472 4.120 0.000 0.000 0.254 55 V C 1.718 177.827 176.094 0.024 0.000 1.100 55 V CA 0.946 63.239 62.300 -0.011 0.000 1.112 55 V CB -0.390 31.431 31.823 -0.004 0.000 0.738 55 V HN 0.657 nan 8.190 nan 0.000 0.469 56 G N -0.075 108.758 108.800 0.055 0.000 2.192 56 G HA2 -0.155 3.805 3.960 0.000 0.000 0.193 56 G HA3 -0.155 3.805 3.960 0.000 0.000 0.193 56 G C -0.238 174.726 174.900 0.107 0.000 0.999 56 G CA -0.101 45.048 45.100 0.082 0.000 0.659 56 G HN 0.446 nan 8.290 nan 0.000 0.503 57 D N 0.873 121.346 120.400 0.121 0.000 2.372 57 D HA 0.390 5.030 4.640 0.000 0.000 0.243 57 D C 0.521 176.908 176.300 0.146 0.000 1.121 57 D CA 0.316 54.388 54.000 0.119 0.000 0.898 57 D CB 0.636 41.518 40.800 0.137 0.000 1.202 57 D HN 0.459 nan 8.370 nan 0.000 0.428 58 N N 0.978 119.666 118.700 -0.020 0.000 2.384 58 N HA 0.357 5.097 4.740 0.000 0.000 0.301 58 N C -0.572 174.676 175.510 -0.435 0.000 1.133 58 N CA -0.734 52.163 53.050 -0.256 0.000 0.853 58 N CB 1.355 39.493 38.487 -0.583 0.000 1.241 58 N HN 0.180 nan 8.380 nan 0.000 0.502 59 N N 1.744 120.038 118.700 -0.678 0.000 2.629 59 N HA 0.163 4.903 4.740 0.000 0.000 0.277 59 N C -1.914 173.334 175.510 -0.437 0.000 1.188 59 N CA -0.286 52.423 53.050 -0.569 0.000 0.835 59 N CB 0.397 38.437 38.487 -0.745 0.000 1.420 59 N HN 0.410 nan 8.380 nan 0.000 0.542 60 Y N 0.849 121.043 120.300 -0.177 0.000 2.387 60 Y HA 0.336 4.886 4.550 0.000 0.000 0.330 60 Y C 1.141 176.937 175.900 -0.173 0.000 1.133 60 Y CA -1.193 56.758 58.100 -0.249 0.000 1.152 60 Y CB 0.622 38.999 38.460 -0.139 0.000 1.215 60 Y HN 0.421 nan 8.280 nan 0.000 0.466 61 N N 4.751 123.374 118.700 -0.128 0.000 2.452 61 N HA 0.032 4.772 4.740 0.000 0.000 0.266 61 N C -1.565 173.986 175.510 0.068 0.000 1.209 61 N CA -1.143 51.928 53.050 0.034 0.000 0.929 61 N CB 0.887 39.353 38.487 -0.035 0.000 1.063 61 N HN 0.329 nan 8.380 nan 0.000 0.472 62 P HA -0.199 nan 4.420 nan 0.000 0.220 62 P C 0.988 178.319 177.300 0.052 0.000 1.144 62 P CA 1.010 64.155 63.100 0.075 0.000 0.800 62 P CB 0.156 31.901 31.700 0.074 0.000 0.772 63 S N -1.349 114.383 115.700 0.054 0.000 2.507 63 S HA -0.004 4.466 4.470 0.000 0.000 0.235 63 S C 1.439 176.052 174.600 0.022 0.000 0.988 63 S CA 0.566 58.792 58.200 0.043 0.000 0.944 63 S CB -0.614 62.623 63.200 0.062 0.000 0.762 63 S HN 0.116 nan 8.310 nan 0.000 0.526 64 L N 0.174 121.397 121.223 -0.000 0.000 3.515 64 L HA 0.239 4.579 4.340 0.000 0.000 0.322 64 L C 1.703 178.525 176.870 -0.079 0.000 1.225 64 L CA -0.106 54.710 54.840 -0.040 0.000 1.104 64 L CB 0.025 42.046 42.059 -0.063 0.000 1.506 64 L HN 0.166 nan 8.230 nan 0.000 0.624 65 K N 0.898 121.283 120.400 -0.026 0.000 2.077 65 K HA -0.261 4.059 4.320 0.000 0.000 0.213 65 K C 1.092 177.672 176.600 -0.033 0.000 1.051 65 K CA 2.310 58.603 56.287 0.010 0.000 0.929 65 K CB -0.611 31.943 32.500 0.089 0.000 0.715 65 K HN 0.432 nan 8.250 nan 0.000 0.451 66 D N 0.387 120.773 120.400 -0.022 0.000 2.363 66 D HA -0.096 4.544 4.640 0.000 0.000 0.226 66 D C 1.379 177.646 176.300 -0.056 0.000 1.020 66 D CA 0.508 54.494 54.000 -0.023 0.000 0.892 66 D CB 0.121 40.917 40.800 -0.006 0.000 0.900 66 D HN 0.442 nan 8.370 nan 0.000 0.531 67 R N -0.454 119.988 120.500 -0.097 0.000 2.243 67 R HA 0.171 4.511 4.340 0.000 0.000 0.193 67 R C 0.473 176.671 176.300 -0.170 0.000 0.933 67 R CA -0.332 55.704 56.100 -0.107 0.000 1.105 67 R CB 0.046 30.298 30.300 -0.079 0.000 1.169 67 R HN 0.077 nan 8.270 nan 0.000 0.599 68 L N -0.680 120.378 121.223 -0.274 0.000 2.475 68 L HA 0.502 4.842 4.340 0.000 0.000 0.253 68 L C 0.087 176.673 176.870 -0.474 0.000 1.198 68 L CA -0.562 54.051 54.840 -0.378 0.000 0.814 68 L CB 0.778 42.566 42.059 -0.453 0.000 1.134 68 L HN -0.116 nan 8.230 nan 0.000 0.478 69 S N 0.655 116.153 115.700 -0.337 0.000 2.446 69 S HA 0.545 5.015 4.470 0.000 0.000 0.230 69 S C -0.936 173.697 174.600 0.055 0.000 1.051 69 S CA -0.520 57.603 58.200 -0.127 0.000 1.113 69 S CB -0.312 62.865 63.200 -0.037 0.000 1.184 69 S HN 0.569 nan 8.310 nan 0.000 0.435 70 I N 5.418 126.142 120.570 0.258 0.000 2.291 70 I HA 0.278 4.448 4.170 0.000 0.000 0.292 70 I C 1.027 177.397 176.117 0.421 0.000 1.064 70 I CA -0.142 61.406 61.300 0.413 0.000 1.269 70 I CB 0.922 39.280 38.000 0.595 0.000 1.418 70 I HN 0.652 nan 8.210 nan 0.000 0.485 71 T N 4.040 118.843 114.554 0.415 0.000 2.870 71 T HA 0.831 5.181 4.350 0.000 0.000 0.277 71 T C -0.216 174.754 174.700 0.451 0.000 1.000 71 T CA -0.924 61.414 62.100 0.397 0.000 0.982 71 T CB 2.075 71.153 68.868 0.351 0.000 1.249 71 T HN 0.731 nan 8.240 nan 0.000 0.589 72 R N -0.805 119.921 120.500 0.376 0.000 2.752 72 R HA 0.620 4.960 4.340 0.000 0.000 0.271 72 R C -2.129 174.327 176.300 0.260 0.000 1.026 72 R CA -0.938 55.280 56.100 0.197 0.000 0.901 72 R CB 1.345 31.704 30.300 0.099 0.000 1.243 72 R HN 0.617 nan 8.270 nan 0.000 0.463 73 D N 0.800 121.272 120.400 0.120 0.000 2.421 73 D HA 0.180 4.820 4.640 0.000 0.000 0.254 73 D C -0.020 176.298 176.300 0.029 0.000 1.238 73 D CA -0.392 53.708 54.000 0.166 0.000 0.919 73 D CB 2.086 43.080 40.800 0.323 0.000 1.152 73 D HN 0.603 nan 8.370 nan 0.000 0.552 74 T N 1.107 115.669 114.554 0.013 0.000 2.699 74 T HA -0.140 4.210 4.350 0.000 0.000 0.268 74 T C 1.907 176.588 174.700 -0.032 0.000 1.036 74 T CA 1.389 63.469 62.100 -0.033 0.000 1.147 74 T CB 0.176 69.029 68.868 -0.025 0.000 0.862 74 T HN 0.302 nan 8.240 nan 0.000 0.446 75 S N 1.268 116.967 115.700 -0.001 0.000 2.359 75 S HA -0.083 4.387 4.470 0.000 0.000 0.224 75 S C 1.905 176.501 174.600 -0.006 0.000 1.035 75 S CA 1.125 59.324 58.200 -0.002 0.000 1.018 75 S CB -0.171 63.039 63.200 0.016 0.000 0.876 75 S HN 0.566 nan 8.310 nan 0.000 0.448 76 K N 1.089 121.494 120.400 0.008 0.000 2.393 76 K HA 0.171 4.491 4.320 0.000 0.000 0.193 76 K C 0.190 176.765 176.600 -0.042 0.000 1.026 76 K CA -0.079 56.210 56.287 0.003 0.000 1.064 76 K CB -0.085 32.446 32.500 0.052 0.000 0.833 76 K HN 0.321 nan 8.250 nan 0.000 0.521 77 N N 2.436 121.091 118.700 -0.076 0.000 2.708 77 N HA -0.188 4.552 4.740 0.000 0.000 0.255 77 N C -1.386 174.024 175.510 -0.166 0.000 1.046 77 N CA 0.513 53.479 53.050 -0.140 0.000 0.715 77 N CB -0.581 37.826 38.487 -0.133 0.000 0.895 77 N HN 0.482 nan 8.380 nan 0.000 0.545 78 Q N 0.249 119.934 119.800 -0.193 0.000 2.377 78 Q HA 0.579 4.919 4.340 0.000 0.000 0.279 78 Q C -0.963 174.764 176.000 -0.454 0.000 1.049 78 Q CA -1.057 54.577 55.803 -0.281 0.000 0.825 78 Q CB 1.122 29.683 28.738 -0.295 0.000 1.401 78 Q HN 0.246 nan 8.270 nan 0.000 0.404 79 F N -0.380 119.216 119.950 -0.590 0.000 2.522 79 F HA 0.851 5.378 4.527 0.000 0.000 0.324 79 F C -1.367 174.216 175.800 -0.363 0.000 1.077 79 F CA -1.158 56.547 58.000 -0.492 0.000 0.944 79 F CB 1.128 40.056 39.000 -0.119 0.000 1.175 79 F HN 0.436 nan 8.300 nan 0.000 0.468 80 F N 2.205 122.377 119.950 0.370 0.000 2.541 80 F HA 0.734 5.261 4.527 0.000 0.000 0.331 80 F C -0.795 175.139 175.800 0.223 0.000 1.057 80 F CA -1.331 56.817 58.000 0.246 0.000 0.975 80 F CB 1.713 40.768 39.000 0.090 0.000 1.246 80 F HN 0.530 nan 8.300 nan 0.000 0.484 81 L N 2.101 123.305 121.223 -0.031 0.000 2.385 81 L HA 0.558 4.898 4.340 0.000 0.000 0.273 81 L C -1.179 175.504 176.870 -0.312 0.000 0.990 81 L CA -0.741 53.822 54.840 -0.462 0.000 0.821 81 L CB 1.726 42.880 42.059 -1.508 0.000 1.279 81 L HN 0.666 nan 8.230 nan 0.000 0.412 82 K N 5.078 125.343 120.400 -0.225 0.000 2.640 82 K HA 0.489 4.809 4.320 0.000 0.000 0.245 82 K C -1.976 174.506 176.600 -0.198 0.000 0.962 82 K CA -0.644 55.527 56.287 -0.194 0.000 0.896 82 K CB 1.308 33.734 32.500 -0.123 0.000 1.147 82 K HN 0.618 nan 8.250 nan 0.000 0.445 83 L N 4.920 126.019 121.223 -0.206 0.000 2.277 83 L HA 0.413 4.753 4.340 0.000 0.000 0.284 83 L C -0.766 176.029 176.870 -0.126 0.000 1.028 83 L CA -0.303 54.441 54.840 -0.161 0.000 0.835 83 L CB 0.736 42.713 42.059 -0.137 0.000 1.215 83 L HN 0.573 nan 8.230 nan 0.000 0.425 84 N N 2.076 120.713 118.700 -0.106 0.000 2.444 84 N HA 0.117 4.857 4.740 0.000 0.000 0.255 84 N C 0.196 175.669 175.510 -0.061 0.000 1.255 84 N CA 0.647 53.648 53.050 -0.081 0.000 0.933 84 N CB 0.770 39.214 38.487 -0.071 0.000 1.143 84 N HN 0.684 nan 8.380 nan 0.000 0.453 85 S N -2.032 113.638 115.700 -0.051 0.000 3.231 85 S HA -0.149 4.321 4.470 0.000 0.000 0.334 85 S C 0.341 174.925 174.600 -0.028 0.000 0.910 85 S CA 0.247 58.425 58.200 -0.036 0.000 1.342 85 S CB -2.445 60.739 63.200 -0.028 0.000 0.950 85 S HN 0.504 nan 8.310 nan 0.000 0.526 86 V N -0.345 119.550 119.914 -0.032 0.000 3.096 86 V HA 0.817 4.937 4.120 0.000 0.000 0.306 86 V C 0.691 176.785 176.094 0.000 0.000 1.088 86 V CA 0.114 62.405 62.300 -0.015 0.000 1.129 86 V CB 1.086 32.891 31.823 -0.030 0.000 1.014 86 V HN 0.808 nan 8.190 nan 0.000 0.486 87 T N 1.344 115.911 114.554 0.021 0.000 2.841 87 T HA 0.408 4.758 4.350 0.000 0.000 0.296 87 T C 1.123 175.850 174.700 0.045 0.000 1.166 87 T CA 0.198 62.313 62.100 0.025 0.000 1.007 87 T CB 1.581 70.461 68.868 0.021 0.000 1.253 87 T HN 1.042 nan 8.240 nan 0.000 0.511 88 T N -0.981 113.596 114.554 0.039 0.000 2.946 88 T HA -0.100 4.250 4.350 0.000 0.000 0.271 88 T C 1.181 175.927 174.700 0.077 0.000 1.104 88 T CA 1.327 63.458 62.100 0.052 0.000 1.114 88 T CB -0.364 68.524 68.868 0.034 0.000 0.867 88 T HN 0.665 nan 8.240 nan 0.000 0.513 89 E N 1.094 121.335 120.200 0.067 0.000 2.347 89 E HA -0.058 4.292 4.350 0.000 0.000 0.196 89 E C 1.166 177.904 176.600 0.230 0.000 1.008 89 E CA 0.769 57.211 56.400 0.069 0.000 0.852 89 E CB 0.018 29.726 29.700 0.014 0.000 0.783 89 E HN 0.610 nan 8.360 nan 0.000 0.505 90 D N 0.585 121.118 120.400 0.222 0.000 2.339 90 D HA -0.002 4.638 4.640 0.000 0.000 0.217 90 D C -0.040 176.451 176.300 0.318 0.000 1.050 90 D CA 0.355 54.533 54.000 0.297 0.000 0.856 90 D CB 0.378 41.292 40.800 0.191 0.000 0.922 90 D HN -0.063 nan 8.370 nan 0.000 0.518 91 T N 1.560 116.274 114.554 0.268 0.000 2.752 91 T HA 0.494 4.844 4.350 0.000 0.000 0.295 91 T C 0.179 175.027 174.700 0.246 0.000 0.923 91 T CA -0.060 62.171 62.100 0.218 0.000 1.112 91 T CB 0.945 69.903 68.868 0.150 0.000 0.884 91 T HN 0.157 nan 8.240 nan 0.000 0.525 92 A N 2.913 125.845 122.820 0.187 0.000 2.490 92 A HA 0.666 4.986 4.320 0.000 0.000 0.292 92 A C -0.115 177.516 177.584 0.079 0.000 1.047 92 A CA -1.079 50.970 52.037 0.019 0.000 0.632 92 A CB 0.462 19.200 19.000 -0.437 0.000 1.323 92 A HN 0.696 nan 8.150 nan 0.000 0.448 93 T N -0.435 114.098 114.554 -0.035 0.000 2.727 93 T HA 0.604 4.954 4.350 0.000 0.000 0.298 93 T C -0.771 173.834 174.700 -0.158 0.000 0.942 93 T CA -0.026 62.032 62.100 -0.070 0.000 0.997 93 T CB -0.359 68.433 68.868 -0.126 0.000 0.917 93 T HN 0.401 nan 8.240 nan 0.000 0.487 94 Y N 2.713 122.877 120.300 -0.227 0.000 2.299 94 Y HA 0.487 5.037 4.550 0.000 0.000 0.326 94 Y C -0.110 175.755 175.900 -0.058 0.000 1.164 94 Y CA -1.064 57.002 58.100 -0.056 0.000 1.234 94 Y CB 0.742 39.193 38.460 -0.016 0.000 1.219 94 Y HN 0.619 nan 8.280 nan 0.000 0.497 95 Y N 1.028 121.617 120.300 0.481 0.000 2.477 95 Y HA 0.520 5.070 4.550 0.000 0.000 0.347 95 Y C -0.201 175.921 175.900 0.371 0.000 0.981 95 Y CA -1.438 56.937 58.100 0.457 0.000 1.033 95 Y CB 1.474 40.252 38.460 0.529 0.000 1.245 95 Y HN 0.726 nan 8.280 nan 0.000 0.455 96 c N 0.901 119.604 118.600 0.171 0.000 2.391 96 c HA 1.033 5.603 4.570 0.000 0.000 0.339 96 c C -0.091 173.921 174.090 -0.130 0.000 1.205 96 c CA -0.654 55.419 56.329 -0.427 0.000 1.937 96 c CB 0.245 42.006 42.510 -1.249 0.000 2.341 96 c HN 1.055 nan 8.230 nan 0.000 0.516 97 A N 2.644 125.348 122.820 -0.192 0.000 2.604 97 A HA 0.804 5.124 4.320 0.000 0.000 0.295 97 A C -0.914 176.473 177.584 -0.328 0.000 1.067 97 A CA -0.638 51.156 52.037 -0.405 0.000 0.683 97 A CB 1.143 19.392 19.000 -1.252 0.000 1.281 97 A HN 1.080 nan 8.150 nan 0.000 0.407 98 R N 1.016 121.283 120.500 -0.388 0.000 2.312 98 R HA 0.583 4.923 4.340 0.000 0.000 0.311 98 R C -0.387 175.585 176.300 -0.547 0.000 1.004 98 R CA 0.305 56.007 56.100 -0.664 0.000 0.902 98 R CB 0.906 30.720 30.300 -0.809 0.000 1.073 98 R HN 0.934 nan 8.270 nan 0.000 0.457 99 S N 3.337 118.737 115.700 -0.499 0.000 2.456 99 S HA 0.314 4.784 4.470 0.000 0.000 0.316 99 S C -0.329 174.122 174.600 -0.248 0.000 1.089 99 S CA -1.047 56.982 58.200 -0.285 0.000 1.101 99 S CB 1.794 64.908 63.200 -0.144 0.000 0.995 99 S HN 0.567 nan 8.310 nan 0.000 0.468 100 E N 1.571 121.578 120.200 -0.322 0.000 2.409 100 E HA 0.222 4.572 4.350 0.000 0.000 0.257 100 E C -1.202 175.352 176.600 -0.077 0.000 1.150 100 E CA -0.035 56.068 56.400 -0.496 0.000 0.942 100 E CB 0.627 30.102 29.700 -0.375 0.000 0.979 100 E HN 0.827 nan 8.360 nan 0.000 0.447 101 Y N 0.891 121.033 120.300 -0.264 0.000 2.323 101 Y HA 0.252 4.802 4.550 -0.000 0.000 0.322 101 Y C -1.919 173.773 175.900 -0.347 0.000 1.133 101 Y CA -0.561 57.387 58.100 -0.252 0.000 1.093 101 Y CB 0.777 39.152 38.460 -0.142 0.000 1.203 101 Y HN 0.373 nan 8.280 nan 0.000 0.427 102 Y N 3.492 123.274 120.300 -0.864 0.000 2.391 102 Y HA 0.214 4.763 4.550 -0.000 0.000 0.341 102 Y C 1.267 176.632 175.900 -0.892 0.000 0.965 102 Y CA -0.211 57.488 58.100 -0.667 0.000 1.067 102 Y CB 2.410 40.670 38.460 -0.334 0.000 1.199 102 Y HN 0.683 nan 8.280 nan 0.000 0.450 103 S N -0.141 115.236 115.700 -0.539 0.000 2.423 103 S HA -0.171 4.299 4.470 0.000 0.000 0.238 103 S C 1.301 175.795 174.600 -0.178 0.000 1.028 103 S CA 1.878 59.878 58.200 -0.334 0.000 1.000 103 S CB -0.538 62.588 63.200 -0.123 0.000 0.797 103 S HN 0.493 nan 8.310 nan 0.000 0.487 104 V N 1.972 121.801 119.914 -0.141 0.000 2.581 104 V HA 0.006 4.126 4.120 0.000 0.000 0.240 104 V C 2.823 178.861 176.094 -0.093 0.000 1.054 104 V CA 1.618 63.862 62.300 -0.093 0.000 1.076 104 V CB -0.728 31.047 31.823 -0.081 0.000 0.748 104 V HN 0.804 nan 8.190 nan 0.000 0.474 105 T N -2.290 112.198 114.554 -0.109 0.000 3.129 105 T HA 0.423 4.773 4.350 0.000 0.000 0.251 105 T C 1.199 175.860 174.700 -0.065 0.000 1.117 105 T CA 0.763 62.811 62.100 -0.087 0.000 1.034 105 T CB 0.198 68.999 68.868 -0.112 0.000 0.968 105 T HN 0.954 nan 8.240 nan 0.000 0.526 106 G N 1.340 110.063 108.800 -0.128 0.000 2.539 106 G HA2 -0.205 3.755 3.960 0.000 0.000 0.256 106 G HA3 -0.205 3.755 3.960 0.000 0.000 0.256 106 G C -0.661 174.189 174.900 -0.084 0.000 1.233 106 G CA -0.235 44.811 45.100 -0.090 0.000 0.936 106 G HN 0.538 nan 8.290 nan 0.000 0.571 107 Y N 0.849 121.221 120.300 0.120 0.000 2.335 107 Y HA 0.599 5.149 4.550 0.000 0.000 0.323 107 Y C 0.902 176.784 175.900 -0.030 0.000 1.224 107 Y CA 0.272 58.398 58.100 0.044 0.000 1.241 107 Y CB 1.920 40.333 38.460 -0.078 0.000 1.235 107 Y HN 1.360 nan 8.280 nan 0.000 0.492 108 A N 2.711 125.588 122.820 0.096 0.000 2.500 108 A HA 0.474 4.794 4.320 0.000 0.000 0.288 108 A C -1.216 176.323 177.584 -0.075 0.000 1.045 108 A CA -0.797 51.245 52.037 0.009 0.000 0.830 108 A CB 0.377 19.370 19.000 -0.011 0.000 1.337 108 A HN 0.771 nan 8.150 nan 0.000 0.400 109 M N 3.318 122.879 119.600 -0.065 0.000 2.341 109 M HA 0.148 4.628 4.480 0.000 0.000 0.336 109 M C 0.629 176.862 176.300 -0.113 0.000 1.489 109 M CA -0.222 54.954 55.300 -0.206 0.000 1.278 109 M CB 0.318 32.710 32.600 -0.346 0.000 1.657 109 M HN 0.814 nan 8.290 nan 0.000 0.455 110 D N 1.936 122.186 120.400 -0.250 0.000 2.277 110 D HA -0.086 4.554 4.640 0.000 0.000 0.209 110 D C -0.220 175.821 176.300 -0.432 0.000 0.970 110 D CA 0.983 54.787 54.000 -0.326 0.000 0.874 110 D CB 0.053 40.561 40.800 -0.487 0.000 0.982 110 D HN 0.421 nan 8.370 nan 0.000 0.504 111 Y N -0.634 119.588 120.300 -0.130 0.000 2.328 111 Y HA 0.413 4.963 4.550 -0.000 0.000 0.336 111 Y C -0.713 175.119 175.900 -0.113 0.000 0.960 111 Y CA -1.220 56.862 58.100 -0.030 0.000 1.134 111 Y CB 1.258 39.694 38.460 -0.040 0.000 1.166 111 Y HN -0.221 nan 8.280 nan 0.000 0.464 112 W N 1.571 122.963 121.300 0.153 0.000 2.666 112 W HA 0.656 5.316 4.660 0.000 0.000 0.334 112 W C 0.397 177.017 176.519 0.167 0.000 1.051 112 W CA -0.934 56.485 57.345 0.122 0.000 1.224 112 W CB 1.603 31.081 29.460 0.030 0.000 1.405 112 W HN 0.656 nan 8.180 nan 0.000 0.513 113 G N 1.440 110.484 108.800 0.406 0.000 2.616 113 G HA2 0.143 4.103 3.960 0.000 0.000 0.268 113 G HA3 0.143 4.103 3.960 0.000 0.000 0.268 113 G C 0.780 175.915 174.900 0.393 0.000 1.213 113 G CA -0.375 44.913 45.100 0.313 0.000 0.926 113 G HN 0.566 nan 8.290 nan 0.000 0.523 114 Q N -0.154 119.809 119.800 0.272 0.000 2.297 114 Q HA 0.180 4.520 4.340 0.000 0.000 0.204 114 Q C 0.889 177.044 176.000 0.258 0.000 0.962 114 Q CA 1.181 57.134 55.803 0.250 0.000 0.879 114 Q CB -0.395 28.433 28.738 0.151 0.000 0.947 114 Q HN 1.850 nan 8.270 nan 0.000 0.462 115 G N 0.309 109.214 108.800 0.175 0.000 2.712 115 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 115 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 115 G C -1.003 173.821 174.900 -0.126 0.000 1.181 115 G CA -0.134 44.832 45.100 -0.225 0.000 0.762 115 G HN 0.381 nan 8.290 nan 0.000 0.641 116 T N 0.814 115.286 114.554 -0.137 0.000 2.890 116 T HA 0.652 5.002 4.350 0.000 0.000 0.295 116 T C 0.406 175.074 174.700 -0.054 0.000 0.993 116 T CA 0.369 62.436 62.100 -0.054 0.000 0.979 116 T CB 0.886 69.748 68.868 -0.011 0.000 0.967 116 T HN 0.992 nan 8.240 nan 0.000 0.441 117 T N 4.792 119.318 114.554 -0.046 0.000 2.752 117 T HA 0.417 4.767 4.350 0.000 0.000 0.295 117 T C 0.398 175.088 174.700 -0.017 0.000 0.923 117 T CA -0.391 61.700 62.100 -0.014 0.000 1.112 117 T CB 0.143 69.007 68.868 -0.008 0.000 0.884 117 T HN 0.743 nan 8.240 nan 0.000 0.525 118 V N 2.187 122.106 119.914 0.009 0.000 2.459 118 V HA 0.786 4.906 4.120 0.000 0.000 0.295 118 V C -0.219 175.879 176.094 0.006 0.000 1.029 118 V CA -0.534 61.735 62.300 -0.052 0.000 0.874 118 V CB 1.817 33.515 31.823 -0.210 0.000 0.985 118 V HN 0.748 nan 8.190 nan 0.000 0.438 119 T N 5.005 119.550 114.554 -0.015 0.000 2.815 119 T HA 0.450 4.800 4.350 0.000 0.000 0.289 119 T C -0.250 174.448 174.700 -0.004 0.000 1.000 119 T CA -0.326 61.780 62.100 0.009 0.000 0.958 119 T CB 1.278 70.151 68.868 0.007 0.000 0.944 119 T HN 0.710 nan 8.240 nan 0.000 0.442 120 V N 3.899 123.823 119.914 0.015 0.000 2.370 120 V HA 0.510 4.630 4.120 0.000 0.000 0.257 120 V C 0.451 176.551 176.094 0.011 0.000 1.064 120 V CA -0.032 62.272 62.300 0.005 0.000 0.975 120 V CB 0.202 32.037 31.823 0.021 0.000 1.067 120 V HN 0.916 nan 8.190 nan 0.000 0.485 121 S N 3.066 118.767 115.700 0.002 0.000 2.579 121 S HA 0.404 4.874 4.470 0.000 0.000 0.272 121 S C 0.607 175.214 174.600 0.011 0.000 1.141 121 S CA -0.143 58.063 58.200 0.011 0.000 0.843 121 S CB 2.334 65.543 63.200 0.015 0.000 1.122 121 S HN 0.500 nan 8.310 nan 0.000 0.468 122 S N 1.619 117.333 115.700 0.023 0.000 2.593 122 S HA 0.426 4.896 4.470 0.000 0.000 0.217 122 S C 0.783 175.420 174.600 0.062 0.000 0.966 122 S CA 0.279 58.499 58.200 0.034 0.000 0.914 122 S CB -0.753 62.467 63.200 0.032 0.000 0.776 122 S HN 0.958 nan 8.310 nan 0.000 0.523 123 A N 0.749 123.605 122.820 0.060 0.000 2.466 123 A HA 0.327 4.647 4.320 0.000 0.000 0.238 123 A C -0.407 177.259 177.584 0.136 0.000 1.074 123 A CA -0.151 51.944 52.037 0.097 0.000 0.774 123 A CB 0.010 19.053 19.000 0.072 0.000 1.015 123 A HN 0.694 nan 8.150 nan 0.000 0.498 124 W N 1.359 122.654 121.300 -0.009 0.000 2.438 124 W HA 0.616 5.276 4.660 0.000 0.000 0.324 124 W C 0.353 176.870 176.519 -0.003 0.000 1.119 124 W CA -0.394 56.943 57.345 -0.014 0.000 1.221 124 W CB 0.793 30.241 29.460 -0.021 0.000 1.253 124 W HN 0.723 nan 8.180 nan 0.000 0.555 125 R N 4.013 124.112 120.500 -0.669 0.000 2.564 125 R HA 0.129 4.469 4.340 0.000 0.000 0.284 125 R C -0.936 174.718 176.300 -1.077 0.000 1.031 125 R CA -0.837 54.930 56.100 -0.556 0.000 0.904 125 R CB 0.968 31.096 30.300 -0.287 0.000 1.199 125 R HN 0.549 nan 8.270 nan 0.000 0.443 126 H N 5.485 124.100 119.070 -0.758 0.000 3.091 126 H HA 0.082 4.638 4.556 0.000 0.000 0.289 126 H C -1.611 173.497 175.328 -0.366 0.000 0.995 126 H CA -0.708 55.012 56.048 -0.546 0.000 1.461 126 H CB 0.590 30.305 29.762 -0.078 0.000 1.510 126 H HN 0.504 nan 8.280 nan 0.000 0.546 127 P HA 0.000 nan 4.420 nan 0.000 0.216 127 P CA 0.000 63.040 63.100 -0.099 0.000 0.800 127 P CB 0.000 31.616 31.700 -0.140 0.000 0.726