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 2ghz_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTPPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.538 177.584 -0.076 0.000 1.274 1 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 1 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 2 E N -0.005 120.170 120.200 -0.042 0.000 2.160 2 E HA -0.134 4.215 4.350 -0.001 0.000 0.195 2 E C 0.923 177.547 176.600 0.040 0.000 0.991 2 E CA 2.443 58.843 56.400 -0.000 0.000 0.810 2 E CB -0.359 29.345 29.700 0.005 0.000 0.742 2 E HN 0.550 nan 8.360 nan 0.000 0.466 3 c N 1.267 119.846 118.600 -0.035 0.000 2.470 3 c HA 0.503 5.072 4.570 -0.001 0.000 0.311 3 c C 0.123 173.872 174.090 -0.568 0.000 1.387 3 c CA -0.027 56.287 56.329 -0.025 0.000 1.783 3 c CB -1.756 40.735 42.510 -0.031 0.000 2.416 3 c HN 0.366 nan 8.230 nan 0.000 0.558 4 S N -0.788 114.560 115.700 -0.586 0.000 2.618 4 S HA 0.832 5.301 4.470 -0.001 0.000 0.277 4 S C -1.318 172.952 174.600 -0.549 0.000 1.138 4 S CA -0.586 57.089 58.200 -0.875 0.000 0.844 4 S CB 1.993 64.885 63.200 -0.513 0.000 1.127 4 S HN 0.166 nan 8.310 nan 0.000 0.474 5 V N 0.792 120.388 119.914 -0.531 0.000 3.012 5 V HA 0.565 4.684 4.120 -0.001 0.000 0.307 5 V C -2.036 173.881 176.094 -0.295 0.000 1.166 5 V CA -0.670 61.474 62.300 -0.260 0.000 0.974 5 V CB 2.269 34.043 31.823 -0.082 0.000 1.040 5 V HN 1.061 nan 8.190 nan 0.000 0.428 6 D N 5.664 125.942 120.400 -0.203 0.000 2.233 6 D HA 0.561 5.200 4.640 -0.001 0.000 0.240 6 D C -0.541 175.660 176.300 -0.166 0.000 1.074 6 D CA 0.006 53.900 54.000 -0.178 0.000 0.838 6 D CB 1.625 42.358 40.800 -0.112 0.000 1.124 6 D HN 0.306 nan 8.370 nan 0.000 0.475 7 I N 1.717 122.174 120.570 -0.188 0.000 2.569 7 I HA 0.280 4.449 4.170 -0.001 0.000 0.296 7 I C -0.203 175.909 176.117 -0.008 0.000 1.028 7 I CA -0.801 60.406 61.300 -0.155 0.000 1.082 7 I CB 1.858 39.645 38.000 -0.355 0.000 1.264 7 I HN 0.166 nan 8.210 nan 0.000 0.429 8 Q N 2.679 122.532 119.800 0.089 0.000 2.353 8 Q HA 0.725 5.064 4.340 -0.001 0.000 0.268 8 Q C -0.123 176.009 176.000 0.220 0.000 1.045 8 Q CA -0.505 55.380 55.803 0.136 0.000 0.811 8 Q CB 2.568 31.362 28.738 0.093 0.000 1.305 8 Q HN 0.839 nan 8.270 nan 0.000 0.447 9 G N 1.751 110.611 108.800 0.099 0.000 2.544 9 G HA2 0.533 4.493 3.960 -0.001 0.000 0.313 9 G HA3 0.533 4.493 3.960 -0.001 0.000 0.313 9 G C -0.867 173.860 174.900 -0.289 0.000 1.316 9 G CA -0.547 44.400 45.100 -0.256 0.000 0.944 9 G HN 0.596 nan 8.290 nan 0.000 0.489 10 N N 0.448 119.028 118.700 -0.200 0.000 2.725 10 N HA 0.294 5.033 4.740 -0.001 0.000 0.312 10 N C 0.148 175.727 175.510 0.116 0.000 1.295 10 N CA -0.917 52.127 53.050 -0.011 0.000 0.914 10 N CB 0.828 39.339 38.487 0.039 0.000 1.177 10 N HN 0.140 nan 8.380 nan 0.000 0.601 11 D N -1.219 119.288 120.400 0.179 0.000 2.371 11 D HA -0.035 4.604 4.640 -0.001 0.000 0.221 11 D C 0.170 176.519 176.300 0.082 0.000 0.986 11 D CA 1.009 55.119 54.000 0.183 0.000 0.899 11 D CB -0.019 40.868 40.800 0.146 0.000 0.902 11 D HN 0.485 nan 8.370 nan 0.000 0.530 12 Q N -0.630 119.191 119.800 0.035 0.000 2.189 12 Q HA 0.342 4.681 4.340 -0.001 0.000 0.221 12 Q C 0.241 176.190 176.000 -0.085 0.000 0.848 12 Q CA -0.227 55.565 55.803 -0.019 0.000 1.007 12 Q CB 0.264 28.995 28.738 -0.012 0.000 1.116 12 Q HN 0.063 nan 8.270 nan 0.000 0.481 13 M N 0.401 119.929 119.600 -0.119 0.000 2.427 13 M HA -0.299 4.181 4.480 -0.001 0.000 0.204 13 M C -1.216 174.905 176.300 -0.300 0.000 0.413 13 M CA 0.802 55.928 55.300 -0.289 0.000 0.507 13 M CB -0.736 31.643 32.600 -0.368 0.000 1.823 13 M HN 0.289 nan 8.290 nan 0.000 0.859 14 Q N -0.516 119.110 119.800 -0.291 0.000 2.372 14 Q HA 0.617 4.956 4.340 -0.001 0.000 0.273 14 Q C -0.963 174.902 176.000 -0.226 0.000 1.078 14 Q CA -0.757 54.923 55.803 -0.205 0.000 0.806 14 Q CB 1.922 30.619 28.738 -0.069 0.000 1.332 14 Q HN 0.184 nan 8.270 nan 0.000 0.435 15 F N 1.881 121.801 119.950 -0.050 0.000 2.370 15 F HA 0.126 4.652 4.527 -0.002 0.000 0.324 15 F C 1.693 177.522 175.800 0.048 0.000 1.116 15 F CA -0.817 57.199 58.000 0.026 0.000 1.123 15 F CB 0.611 39.726 39.000 0.192 0.000 1.238 15 F HN 0.580 nan 8.300 nan 0.000 0.536 16 N N -0.470 118.396 118.700 0.276 0.000 2.515 16 N HA -0.073 4.666 4.740 -0.001 0.000 0.185 16 N C 0.171 175.770 175.510 0.147 0.000 1.109 16 N CA 0.559 53.701 53.050 0.153 0.000 0.903 16 N CB 0.233 38.777 38.487 0.096 0.000 0.969 16 N HN 0.549 nan 8.380 nan 0.000 0.450 17 T N 0.206 114.887 114.554 0.211 0.000 2.840 17 T HA 0.213 4.563 4.350 -0.001 0.000 0.317 17 T C -1.058 173.853 174.700 0.351 0.000 1.401 17 T CA -0.760 61.466 62.100 0.210 0.000 1.028 17 T CB 1.044 70.000 68.868 0.146 0.000 1.317 17 T HN 0.245 nan 8.240 nan 0.000 0.495 18 N N 1.444 120.314 118.700 0.283 0.000 2.234 18 N HA 0.465 5.204 4.740 -0.001 0.000 0.227 18 N C -0.435 175.239 175.510 0.273 0.000 1.151 18 N CA -0.231 52.969 53.050 0.250 0.000 0.865 18 N CB 0.897 39.447 38.487 0.105 0.000 1.066 18 N HN 0.722 nan 8.380 nan 0.000 0.515 19 A N 0.452 123.494 122.820 0.369 0.000 2.465 19 A HA 0.660 4.979 4.320 -0.001 0.000 0.292 19 A C -1.385 176.360 177.584 0.268 0.000 1.041 19 A CA -0.653 51.575 52.037 0.317 0.000 0.718 19 A CB 0.894 19.995 19.000 0.168 0.000 1.266 19 A HN 0.184 nan 8.150 nan 0.000 0.403 20 I N 1.767 122.504 120.570 0.280 0.000 2.465 20 I HA 0.455 4.624 4.170 -0.001 0.000 0.291 20 I C -0.175 175.981 176.117 0.066 0.000 1.014 20 I CA -0.386 60.980 61.300 0.111 0.000 1.093 20 I CB 2.620 40.634 38.000 0.023 0.000 1.267 20 I HN 0.584 nan 8.210 nan 0.000 0.431 21 T N 5.374 119.934 114.554 0.010 0.000 2.794 21 T HA 0.503 4.853 4.350 -0.001 0.000 0.280 21 T C -0.384 174.216 174.700 -0.166 0.000 0.987 21 T CA -0.462 61.617 62.100 -0.035 0.000 0.993 21 T CB 1.767 70.638 68.868 0.006 0.000 0.939 21 T HN 0.173 nan 8.240 nan 0.000 0.449 22 V N 3.542 123.308 119.914 -0.247 0.000 2.378 22 V HA 0.253 4.373 4.120 -0.001 0.000 0.288 22 V C 0.180 176.179 176.094 -0.158 0.000 1.016 22 V CA -1.064 60.989 62.300 -0.411 0.000 0.840 22 V CB 1.627 33.077 31.823 -0.622 0.000 0.994 22 V HN 0.855 nan 8.190 nan 0.000 0.431 23 D N 4.877 125.234 120.400 -0.072 0.000 2.472 23 D HA -0.030 4.609 4.640 -0.001 0.000 0.248 23 D C 1.389 177.673 176.300 -0.027 0.000 1.174 23 D CA 0.062 54.049 54.000 -0.021 0.000 0.883 23 D CB 1.073 41.880 40.800 0.013 0.000 1.149 23 D HN 0.752 nan 8.370 nan 0.000 0.488 24 K N 1.429 121.819 120.400 -0.017 0.000 2.442 24 K HA -0.129 4.190 4.320 -0.001 0.000 0.198 24 K C 1.282 177.882 176.600 -0.000 0.000 1.044 24 K CA 1.038 57.320 56.287 -0.007 0.000 0.948 24 K CB -0.082 32.422 32.500 0.007 0.000 0.762 24 K HN 0.252 nan 8.250 nan 0.000 0.472 25 S N 0.046 115.747 115.700 0.001 0.000 2.575 25 S HA 0.091 4.560 4.470 -0.001 0.000 0.215 25 S C 0.725 175.326 174.600 0.001 0.000 0.966 25 S CA -0.618 57.583 58.200 0.003 0.000 0.911 25 S CB -0.483 62.719 63.200 0.003 0.000 0.780 25 S HN 0.321 nan 8.310 nan 0.000 0.514 26 c N 3.135 121.738 118.600 0.004 0.000 2.642 26 c HA 0.205 4.774 4.570 -0.001 0.000 0.420 26 c C 1.966 176.052 174.090 -0.007 0.000 1.349 26 c CA -0.432 55.901 56.329 0.006 0.000 1.821 26 c CB 0.242 42.778 42.510 0.043 0.000 2.637 26 c HN 0.576 nan 8.230 nan 0.000 0.605 27 K N 1.197 121.587 120.400 -0.018 0.000 2.062 27 K HA -0.028 4.291 4.320 -0.001 0.000 0.205 27 K C 0.694 177.271 176.600 -0.038 0.000 1.051 27 K CA 1.191 57.465 56.287 -0.021 0.000 0.941 27 K CB -0.150 32.336 32.500 -0.023 0.000 0.719 27 K HN 0.836 nan 8.250 nan 0.000 0.440 28 Q N -2.134 117.626 119.800 -0.068 0.000 2.484 28 Q HA 0.623 4.962 4.340 -0.001 0.000 0.285 28 Q C -1.578 174.323 176.000 -0.165 0.000 1.097 28 Q CA -0.850 54.872 55.803 -0.135 0.000 0.802 28 Q CB 2.308 30.963 28.738 -0.138 0.000 1.444 28 Q HN 0.241 nan 8.270 nan 0.000 0.429 29 F N -0.013 119.570 119.950 -0.612 0.000 2.578 29 F HA 0.547 5.073 4.527 -0.001 0.000 0.311 29 F C -1.139 174.239 175.800 -0.703 0.000 1.094 29 F CA -0.224 57.372 58.000 -0.673 0.000 0.923 29 F CB 2.318 40.839 39.000 -0.799 0.000 1.230 29 F HN 0.350 nan 8.300 nan 0.000 0.450 30 T N 4.649 118.535 114.554 -1.112 0.000 2.848 30 T HA 0.581 4.930 4.350 -0.001 0.000 0.285 30 T C -1.263 172.945 174.700 -0.819 0.000 0.995 30 T CA -0.579 61.088 62.100 -0.721 0.000 0.970 30 T CB 1.661 70.235 68.868 -0.491 0.000 0.976 30 T HN 0.342 nan 8.240 nan 0.000 0.441 31 V N 4.406 123.985 119.914 -0.558 0.000 2.384 31 V HA 0.415 4.534 4.120 -0.001 0.000 0.287 31 V C -0.288 175.544 176.094 -0.437 0.000 1.020 31 V CA -1.019 60.898 62.300 -0.637 0.000 0.850 31 V CB 1.405 32.575 31.823 -1.087 0.000 0.987 31 V HN 0.774 nan 8.190 nan 0.000 0.436 32 N N 4.632 123.111 118.700 -0.369 0.000 2.546 32 N HA 0.371 5.110 4.740 -0.001 0.000 0.238 32 N C -0.789 174.614 175.510 -0.179 0.000 0.984 32 N CA -0.392 52.523 53.050 -0.225 0.000 0.935 32 N CB 1.951 40.324 38.487 -0.190 0.000 1.122 32 N HN 0.504 nan 8.380 nan 0.000 0.510 33 L N 2.164 123.320 121.223 -0.111 0.000 2.312 33 L HA 0.482 4.821 4.340 -0.001 0.000 0.281 33 L C 0.301 177.206 176.870 0.058 0.000 1.070 33 L CA 0.002 54.836 54.840 -0.011 0.000 0.805 33 L CB 0.950 43.060 42.059 0.085 0.000 1.174 33 L HN 0.549 nan 8.230 nan 0.000 0.434 34 S N 2.571 118.331 115.700 0.099 0.000 2.697 34 S HA 0.566 5.035 4.470 -0.001 0.000 0.289 34 S C -0.974 173.763 174.600 0.227 0.000 1.149 34 S CA -0.659 57.625 58.200 0.140 0.000 0.850 34 S CB 1.522 64.774 63.200 0.086 0.000 1.151 34 S HN 0.763 nan 8.310 nan 0.000 0.491 35 H N 1.124 120.271 119.070 0.127 0.000 2.651 35 H HA 0.494 5.050 4.556 0.000 0.000 0.252 35 H C -3.185 172.212 175.328 0.116 0.000 1.365 35 H CA -1.827 54.322 56.048 0.167 0.000 1.539 35 H CB 0.594 30.467 29.762 0.184 0.000 1.621 35 H HN 0.380 nan 8.280 nan 0.000 0.526 36 P HA 0.286 nan 4.420 nan 0.000 0.267 36 P C 0.547 178.031 177.300 0.307 0.000 1.201 36 P CA 1.424 64.658 63.100 0.224 0.000 0.775 36 P CB 0.787 32.572 31.700 0.141 0.000 0.854 37 G N 1.710 110.612 108.800 0.169 0.000 2.409 37 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.421 37 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.421 37 G C -0.168 174.764 174.900 0.053 0.000 1.259 37 G CA -0.162 45.019 45.100 0.135 0.000 1.011 37 G HN 0.504 nan 8.290 nan 0.000 0.497 38 N N -0.862 117.855 118.700 0.030 0.000 2.118 38 N HA 0.300 5.039 4.740 -0.001 0.000 0.226 38 N C 0.207 175.692 175.510 -0.041 0.000 1.305 38 N CA -0.305 52.735 53.050 -0.016 0.000 0.890 38 N CB 0.742 39.231 38.487 0.004 0.000 1.118 38 N HN 0.424 nan 8.380 nan 0.000 0.511 39 L N 2.722 123.923 121.223 -0.036 0.000 2.331 39 L HA 0.406 4.745 4.340 -0.001 0.000 0.278 39 L C -1.973 174.828 176.870 -0.114 0.000 1.106 39 L CA -1.604 53.215 54.840 -0.035 0.000 0.824 39 L CB 0.562 42.643 42.059 0.036 0.000 1.142 39 L HN -0.097 nan 8.230 nan 0.000 0.443 40 P HA 0.092 nan 4.420 nan 0.000 0.277 40 P C -0.013 177.263 177.300 -0.040 0.000 1.271 40 P CA -0.653 62.404 63.100 -0.071 0.000 0.795 40 P CB 1.075 32.755 31.700 -0.033 0.000 1.101 41 K N 0.842 121.228 120.400 -0.023 0.000 2.152 41 K HA -0.181 4.139 4.320 -0.001 0.000 0.206 41 K C 1.573 178.205 176.600 0.054 0.000 1.048 41 K CA 1.816 58.117 56.287 0.022 0.000 0.933 41 K CB -0.327 32.191 32.500 0.030 0.000 0.721 41 K HN 0.453 nan 8.250 nan 0.000 0.447 42 N N -0.248 118.476 118.700 0.040 0.000 2.515 42 N HA -0.077 4.662 4.740 -0.001 0.000 0.185 42 N C 1.130 176.678 175.510 0.064 0.000 1.109 42 N CA 0.821 53.906 53.050 0.058 0.000 0.903 42 N CB 0.301 38.808 38.487 0.033 0.000 0.969 42 N HN 0.051 nan 8.380 nan 0.000 0.450 43 V N -0.794 119.149 119.914 0.047 0.000 3.013 43 V HA 0.282 4.401 4.120 -0.001 0.000 0.238 43 V C 0.832 176.963 176.094 0.061 0.000 1.161 43 V CA 0.626 62.955 62.300 0.048 0.000 1.170 43 V CB -0.061 31.783 31.823 0.034 0.000 0.917 43 V HN 0.280 nan 8.190 nan 0.000 0.478 44 M N 1.076 120.706 119.600 0.050 0.000 4.045 44 M HA 0.534 5.013 4.480 -0.001 0.000 0.498 44 M C 0.220 176.485 176.300 -0.059 0.000 1.896 44 M CA -0.364 54.964 55.300 0.046 0.000 0.626 44 M CB 0.322 32.968 32.600 0.077 0.000 1.458 44 M HN 0.172 nan 8.290 nan 0.000 0.556 45 G N 0.621 109.409 108.800 -0.020 0.000 2.491 45 G HA2 0.415 4.375 3.960 -0.001 0.000 0.242 45 G HA3 0.415 4.375 3.960 -0.001 0.000 0.242 45 G C -0.785 174.067 174.900 -0.081 0.000 1.266 45 G CA -0.051 45.062 45.100 0.021 0.000 0.844 45 G HN 0.596 nan 8.290 nan 0.000 0.571 46 H N 0.432 119.657 119.070 0.259 0.000 2.747 46 H HA 0.404 4.960 4.556 -0.000 0.000 0.371 46 H C -0.083 175.391 175.328 0.243 0.000 1.161 46 H CA -0.763 55.402 56.048 0.195 0.000 1.167 46 H CB 2.403 32.231 29.762 0.110 0.000 1.732 46 H HN 0.696 nan 8.280 nan 0.000 0.544 47 N N -0.020 118.924 118.700 0.407 0.000 2.701 47 N HA 0.271 5.010 4.740 -0.001 0.000 0.290 47 N C -1.613 174.209 175.510 0.520 0.000 1.338 47 N CA -0.964 52.323 53.050 0.394 0.000 0.799 47 N CB 1.755 40.419 38.487 0.294 0.000 1.491 47 N HN 0.631 nan 8.380 nan 0.000 0.540 48 W N 0.561 122.003 121.300 0.237 0.000 2.647 48 W HA 0.689 5.347 4.660 -0.003 0.000 0.328 48 W C -2.005 174.533 176.519 0.032 0.000 1.018 48 W CA -0.535 56.907 57.345 0.163 0.000 1.245 48 W CB 1.224 30.704 29.460 0.032 0.000 1.356 48 W HN 0.362 nan 8.180 nan 0.000 0.443 49 V N 7.534 127.045 119.914 -0.670 0.000 2.588 49 V HA 0.501 4.620 4.120 -0.001 0.000 0.304 49 V C -1.080 174.226 176.094 -1.313 0.000 1.042 49 V CA -0.994 60.834 62.300 -0.788 0.000 0.877 49 V CB 1.486 32.862 31.823 -0.746 0.000 0.996 49 V HN 0.418 nan 8.190 nan 0.000 0.425 50 L N 4.943 125.640 121.223 -0.877 0.000 2.341 50 L HA 0.937 5.276 4.340 -0.001 0.000 0.278 50 L C -0.012 176.709 176.870 -0.249 0.000 1.005 50 L CA 0.482 54.925 54.840 -0.662 0.000 0.818 50 L CB 1.869 43.550 42.059 -0.630 0.000 1.259 50 L HN 0.923 nan 8.230 nan 0.000 0.418 51 S N 1.071 116.781 115.700 0.016 0.000 2.671 51 S HA 0.700 5.169 4.470 -0.001 0.000 0.277 51 S C -0.349 174.412 174.600 0.270 0.000 1.165 51 S CA -0.194 58.110 58.200 0.174 0.000 0.822 51 S CB 0.986 64.344 63.200 0.263 0.000 1.150 51 S HN 0.900 nan 8.310 nan 0.000 0.479 52 T N -0.914 113.764 114.554 0.206 0.000 2.855 52 T HA 0.509 4.859 4.350 -0.001 0.000 0.314 52 T C 1.684 176.395 174.700 0.017 0.000 1.077 52 T CA -0.143 61.983 62.100 0.043 0.000 1.095 52 T CB 0.280 69.114 68.868 -0.057 0.000 0.987 52 T HN 1.369 nan 8.240 nan 0.000 0.546 53 A N 2.183 124.966 122.820 -0.062 0.000 1.917 53 A HA 0.067 4.387 4.320 -0.001 0.000 0.219 53 A C 2.686 180.224 177.584 -0.077 0.000 1.182 53 A CA 2.027 54.027 52.037 -0.063 0.000 0.633 53 A CB -1.550 17.400 19.000 -0.083 0.000 0.819 53 A HN 1.328 nan 8.150 nan 0.000 0.448 54 A N -0.715 122.060 122.820 -0.075 0.000 1.972 54 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 54 A C 1.665 179.215 177.584 -0.057 0.000 1.169 54 A CA 1.812 53.809 52.037 -0.066 0.000 0.635 54 A CB -0.376 18.589 19.000 -0.058 0.000 0.810 54 A HN 0.448 nan 8.150 nan 0.000 0.446 55 D N -1.250 119.129 120.400 -0.035 0.000 2.333 55 D HA 0.004 4.644 4.640 -0.001 0.000 0.208 55 D C 1.746 178.016 176.300 -0.050 0.000 0.984 55 D CA 0.606 54.597 54.000 -0.016 0.000 0.873 55 D CB -0.136 40.684 40.800 0.033 0.000 0.935 55 D HN 0.563 nan 8.370 nan 0.000 0.521 56 M N 0.500 120.026 119.600 -0.124 0.000 2.073 56 M HA -0.300 4.179 4.480 -0.001 0.000 0.258 56 M C 2.159 178.228 176.300 -0.386 0.000 1.070 56 M CA 1.726 56.787 55.300 -0.398 0.000 1.103 56 M CB -0.013 32.246 32.600 -0.570 0.000 1.321 56 M HN -0.116 nan 8.290 nan 0.000 0.405 57 Q N -0.499 119.149 119.800 -0.252 0.000 2.061 57 Q HA -0.169 4.170 4.340 -0.001 0.000 0.204 57 Q C 1.931 177.855 176.000 -0.127 0.000 0.984 57 Q CA 2.114 57.802 55.803 -0.191 0.000 0.846 57 Q CB -0.515 28.143 28.738 -0.133 0.000 0.902 57 Q HN 0.733 nan 8.270 nan 0.000 0.421 58 G N -0.137 108.612 108.800 -0.085 0.000 2.418 58 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 58 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 58 G C 1.440 176.329 174.900 -0.019 0.000 1.158 58 G CA 0.917 45.992 45.100 -0.042 0.000 0.771 58 G HN 0.302 nan 8.290 nan 0.000 0.545 59 V N 0.571 120.482 119.914 -0.004 0.000 2.287 59 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 59 V C 3.038 179.174 176.094 0.070 0.000 1.053 59 V CA 1.696 64.039 62.300 0.072 0.000 1.027 59 V CB -0.551 31.398 31.823 0.210 0.000 0.646 59 V HN 0.251 nan 8.190 nan 0.000 0.447 60 V N -0.328 119.578 119.914 -0.013 0.000 2.295 60 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 60 V C 2.569 178.659 176.094 -0.006 0.000 1.049 60 V CA 2.654 64.945 62.300 -0.016 0.000 1.024 60 V CB -1.004 30.732 31.823 -0.145 0.000 0.648 60 V HN 0.620 nan 8.190 nan 0.000 0.447 61 T N -0.201 114.336 114.554 -0.028 0.000 2.684 61 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 61 T C 1.631 176.336 174.700 0.007 0.000 1.036 61 T CA 1.859 63.950 62.100 -0.016 0.000 1.148 61 T CB -0.364 68.489 68.868 -0.026 0.000 0.863 61 T HN 0.490 nan 8.240 nan 0.000 0.436 62 D N 0.467 120.875 120.400 0.014 0.000 2.194 62 D HA 0.055 4.694 4.640 -0.001 0.000 0.204 62 D C 2.342 178.667 176.300 0.042 0.000 0.964 62 D CA 0.890 54.903 54.000 0.022 0.000 0.846 62 D CB -0.675 40.135 40.800 0.017 0.000 0.962 62 D HN 0.469 nan 8.370 nan 0.000 0.490 63 G N 1.672 110.508 108.800 0.060 0.000 2.404 63 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.215 63 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.215 63 G C 1.640 176.629 174.900 0.147 0.000 1.174 63 G CA 0.988 46.145 45.100 0.095 0.000 0.780 63 G HN 0.348 nan 8.290 nan 0.000 0.537 64 M N 0.149 119.812 119.600 0.105 0.000 2.476 64 M HA 0.418 4.898 4.480 -0.001 0.000 0.262 64 M C 2.319 178.704 176.300 0.142 0.000 1.079 64 M CA 1.406 56.772 55.300 0.110 0.000 1.104 64 M CB 0.012 32.603 32.600 -0.014 0.000 1.409 64 M HN 0.129 nan 8.290 nan 0.000 0.467 65 A N 0.314 123.189 122.820 0.091 0.000 2.067 65 A HA 0.070 4.389 4.320 -0.001 0.000 0.217 65 A C 2.111 179.733 177.584 0.064 0.000 1.156 65 A CA 1.247 53.325 52.037 0.068 0.000 0.683 65 A CB -0.509 18.513 19.000 0.036 0.000 0.808 65 A HN 0.590 nan 8.150 nan 0.000 0.455 66 S N -0.830 114.912 115.700 0.069 0.000 2.489 66 S HA 0.372 4.841 4.470 -0.001 0.000 0.228 66 S C 1.150 175.717 174.600 -0.055 0.000 0.995 66 S CA 0.718 58.924 58.200 0.011 0.000 0.934 66 S CB -0.423 62.778 63.200 0.000 0.000 0.771 66 S HN 1.623 nan 8.310 nan 0.000 0.522 67 G N 0.969 109.738 108.800 -0.053 0.000 2.781 67 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.683 67 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.683 67 G C 0.130 174.557 174.900 -0.789 0.000 1.390 67 G CA -0.255 44.701 45.100 -0.240 0.000 0.850 67 G HN 0.271 nan 8.290 nan 0.000 0.557 68 L N -0.045 120.700 121.223 -0.798 0.000 2.012 68 L HA 0.015 4.355 4.340 -0.001 0.000 0.210 68 L C 2.284 178.896 176.870 -0.429 0.000 1.073 68 L CA 3.157 57.530 54.840 -0.777 0.000 0.748 68 L CB -0.606 41.284 42.059 -0.283 0.000 0.891 68 L HN 0.628 nan 8.230 nan 0.000 0.431 69 D N -0.427 119.818 120.400 -0.259 0.000 2.350 69 D HA -0.103 4.536 4.640 -0.001 0.000 0.216 69 D C 1.469 177.686 176.300 -0.138 0.000 0.968 69 D CA 0.920 54.830 54.000 -0.150 0.000 0.894 69 D CB 0.012 40.755 40.800 -0.096 0.000 0.909 69 D HN 0.445 nan 8.370 nan 0.000 0.520 70 K N 0.354 120.638 120.400 -0.193 0.000 2.440 70 K HA 0.041 4.360 4.320 -0.001 0.000 0.206 70 K C -0.455 176.061 176.600 -0.140 0.000 1.025 70 K CA -0.161 56.045 56.287 -0.134 0.000 1.135 70 K CB 0.960 33.397 32.500 -0.105 0.000 0.856 70 K HN -0.230 nan 8.250 nan 0.000 0.502 71 D N 0.064 120.347 120.400 -0.194 0.000 2.983 71 D HA -0.216 4.423 4.640 -0.001 0.000 0.225 71 D C -0.900 175.405 176.300 0.009 0.000 1.174 71 D CA 0.931 54.877 54.000 -0.090 0.000 0.831 71 D CB -1.552 39.259 40.800 0.018 0.000 1.104 71 D HN 0.369 nan 8.370 nan 0.000 0.421 72 Y N -2.998 117.291 120.300 -0.018 0.000 3.491 72 Y HA -0.276 4.275 4.550 0.001 0.000 0.215 72 Y C 0.384 176.270 175.900 -0.023 0.000 1.219 72 Y CA 0.517 58.604 58.100 -0.022 0.000 1.485 72 Y CB -1.801 36.642 38.460 -0.029 0.000 1.450 72 Y HN 0.305 nan 8.280 nan 0.000 0.603 73 L N 0.011 121.256 121.223 0.036 0.000 2.408 73 L HA 0.384 4.723 4.340 -0.001 0.000 0.268 73 L C 0.273 177.126 176.870 -0.029 0.000 0.986 73 L CA -1.213 53.616 54.840 -0.018 0.000 0.820 73 L CB 2.103 44.076 42.059 -0.144 0.000 1.303 73 L HN 0.053 nan 8.230 nan 0.000 0.411 74 K N 3.963 124.356 120.400 -0.011 0.000 2.436 74 K HA 0.162 4.481 4.320 -0.001 0.000 0.282 74 K C -2.268 174.317 176.600 -0.025 0.000 1.044 74 K CA -1.126 55.155 56.287 -0.010 0.000 1.028 74 K CB 0.580 33.082 32.500 0.003 0.000 0.919 74 K HN 0.159 nan 8.250 nan 0.000 0.474 75 P HA -0.077 nan 4.420 nan 0.000 0.262 75 P C -1.073 176.227 177.300 0.000 0.000 1.182 75 P CA 0.537 63.629 63.100 -0.013 0.000 0.761 75 P CB 0.389 32.085 31.700 -0.007 0.000 0.795 76 D N -0.686 119.721 120.400 0.012 0.000 3.041 76 D HA -0.171 4.468 4.640 -0.001 0.000 0.220 76 D C -0.113 176.201 176.300 0.023 0.000 1.157 76 D CA 0.793 54.808 54.000 0.025 0.000 0.876 76 D CB -1.294 39.519 40.800 0.022 0.000 1.107 76 D HN 0.452 nan 8.370 nan 0.000 0.422 77 D N 1.069 121.478 120.400 0.014 0.000 2.349 77 D HA 0.078 4.718 4.640 -0.001 0.000 0.266 77 D C 1.403 177.723 176.300 0.034 0.000 1.293 77 D CA 0.591 54.602 54.000 0.018 0.000 0.926 77 D CB 0.722 41.527 40.800 0.008 0.000 1.090 77 D HN 0.176 nan 8.370 nan 0.000 0.502 78 S N 3.806 119.527 115.700 0.035 0.000 2.507 78 S HA -0.113 4.356 4.470 -0.001 0.000 0.235 78 S C 1.562 176.189 174.600 0.046 0.000 0.988 78 S CA 0.391 58.616 58.200 0.041 0.000 0.944 78 S CB 0.012 63.233 63.200 0.035 0.000 0.762 78 S HN 0.494 nan 8.310 nan 0.000 0.526 79 R N 0.523 121.051 120.500 0.046 0.000 2.236 79 R HA 0.191 4.530 4.340 -0.001 0.000 0.208 79 R C -0.209 176.130 176.300 0.066 0.000 1.036 79 R CA 0.304 56.438 56.100 0.057 0.000 1.001 79 R CB -0.134 30.200 30.300 0.057 0.000 0.896 79 R HN 0.291 nan 8.270 nan 0.000 0.464 80 V N 2.094 122.042 119.914 0.056 0.000 2.389 80 V HA 0.053 4.173 4.120 -0.001 0.000 0.264 80 V C 1.414 177.531 176.094 0.039 0.000 1.049 80 V CA 0.087 62.413 62.300 0.044 0.000 0.932 80 V CB 1.003 32.851 31.823 0.042 0.000 1.011 80 V HN 0.202 nan 8.190 nan 0.000 0.475 81 I N 3.587 124.144 120.570 -0.022 0.000 2.353 81 I HA 0.093 4.263 4.170 -0.001 0.000 0.248 81 I C 1.125 177.189 176.117 -0.088 0.000 1.119 81 I CA 1.302 62.563 61.300 -0.065 0.000 1.417 81 I CB 0.107 38.016 38.000 -0.153 0.000 1.078 81 I HN 0.715 nan 8.210 nan 0.000 0.421 82 A N -0.197 122.557 122.820 -0.110 0.000 2.605 82 A HA 0.681 5.000 4.320 -0.001 0.000 0.294 82 A C -1.373 176.270 177.584 0.099 0.000 1.062 82 A CA -0.482 51.535 52.037 -0.032 0.000 0.682 82 A CB 0.911 19.816 19.000 -0.159 0.000 1.278 82 A HN 0.458 nan 8.150 nan 0.000 0.410 83 H N -1.521 117.616 119.070 0.111 0.000 3.079 83 H HA 0.738 5.293 4.556 -0.002 0.000 0.356 83 H C -0.114 175.338 175.328 0.206 0.000 1.221 83 H CA -0.180 55.960 56.048 0.153 0.000 1.185 83 H CB 0.736 30.527 29.762 0.049 0.000 1.882 83 H HN 0.881 nan 8.280 nan 0.000 0.543 84 T N -0.820 113.922 114.554 0.314 0.000 2.732 84 T HA 0.269 4.618 4.350 -0.001 0.000 0.287 84 T C 0.384 175.268 174.700 0.306 0.000 0.993 84 T CA -0.778 61.451 62.100 0.215 0.000 0.966 84 T CB 0.744 69.758 68.868 0.244 0.000 1.047 84 T HN 0.895 nan 8.240 nan 0.000 0.527 85 K N -0.164 120.364 120.400 0.215 0.000 2.118 85 K HA 0.434 4.753 4.320 -0.001 0.000 0.240 85 K C -0.311 176.421 176.600 0.221 0.000 1.035 85 K CA -0.996 55.423 56.287 0.219 0.000 0.899 85 K CB 0.242 32.827 32.500 0.142 0.000 1.085 85 K HN 0.459 nan 8.250 nan 0.000 0.498 86 L N 2.298 123.634 121.223 0.189 0.000 2.367 86 L HA 0.306 4.645 4.340 -0.001 0.000 0.275 86 L C -0.417 176.557 176.870 0.174 0.000 1.129 86 L CA -0.026 54.934 54.840 0.200 0.000 0.839 86 L CB 0.346 42.510 42.059 0.175 0.000 1.133 86 L HN 0.683 nan 8.230 nan 0.000 0.453 87 I N 1.895 122.594 120.570 0.215 0.000 2.608 87 I HA 0.850 5.019 4.170 -0.001 0.000 0.295 87 I C 0.264 176.505 176.117 0.208 0.000 1.049 87 I CA -0.674 60.741 61.300 0.192 0.000 1.063 87 I CB 1.833 39.962 38.000 0.215 0.000 1.248 87 I HN 0.622 nan 8.210 nan 0.000 0.424 88 G N 2.596 111.437 108.800 0.069 0.000 2.537 88 G HA2 0.461 4.420 3.960 -0.001 0.000 0.297 88 G HA3 0.461 4.420 3.960 -0.001 0.000 0.297 88 G C -0.228 174.445 174.900 -0.378 0.000 1.310 88 G CA -0.484 44.550 45.100 -0.109 0.000 1.027 88 G HN 0.947 nan 8.290 nan 0.000 0.505 89 S N -1.373 113.860 115.700 -0.778 0.000 2.552 89 S HA 0.385 4.854 4.470 -0.001 0.000 0.289 89 S C 1.464 175.946 174.600 -0.198 0.000 1.304 89 S CA 0.640 58.433 58.200 -0.679 0.000 1.063 89 S CB 0.785 63.720 63.200 -0.442 0.000 0.848 89 S HN 2.451 nan 8.310 nan 0.000 0.499 90 G N 1.209 109.979 108.800 -0.051 0.000 2.234 90 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 90 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 90 G C -0.071 174.842 174.900 0.021 0.000 0.987 90 G CA 0.444 45.545 45.100 0.001 0.000 0.625 90 G HN 0.994 nan 8.290 nan 0.000 0.532 91 E N 0.503 120.722 120.200 0.031 0.000 2.318 91 E HA 0.665 5.014 4.350 -0.001 0.000 0.265 91 E C 0.055 176.705 176.600 0.083 0.000 1.069 91 E CA -0.576 55.854 56.400 0.050 0.000 0.893 91 E CB 0.530 30.261 29.700 0.050 0.000 1.076 91 E HN 0.315 nan 8.360 nan 0.000 0.414 92 K N 1.696 122.134 120.400 0.064 0.000 2.469 92 K HA 0.402 4.721 4.320 -0.001 0.000 0.254 92 K C -1.663 174.967 176.600 0.049 0.000 0.939 92 K CA -0.857 55.465 56.287 0.058 0.000 0.812 92 K CB 1.940 34.457 32.500 0.028 0.000 1.301 92 K HN 0.394 nan 8.250 nan 0.000 0.433 93 D N 0.047 120.474 120.400 0.045 0.000 2.886 93 D HA 0.303 4.942 4.640 -0.001 0.000 0.216 93 D C -1.556 174.741 176.300 -0.005 0.000 1.256 93 D CA -0.203 53.816 54.000 0.032 0.000 0.844 93 D CB 1.930 42.772 40.800 0.070 0.000 1.669 93 D HN 0.344 nan 8.370 nan 0.000 0.513 94 S N 0.935 116.615 115.700 -0.033 0.000 2.532 94 S HA 0.754 5.223 4.470 -0.001 0.000 0.301 94 S C -1.162 173.401 174.600 -0.062 0.000 1.083 94 S CA -0.756 57.395 58.200 -0.082 0.000 1.025 94 S CB 1.921 65.056 63.200 -0.109 0.000 1.056 94 S HN 0.385 nan 8.310 nan 0.000 0.494 95 V N 2.314 122.181 119.914 -0.078 0.000 2.735 95 V HA 0.725 4.844 4.120 -0.001 0.000 0.310 95 V C -0.879 175.201 176.094 -0.022 0.000 1.061 95 V CA -0.128 62.163 62.300 -0.016 0.000 0.913 95 V CB 2.261 34.126 31.823 0.071 0.000 1.005 95 V HN 0.940 nan 8.190 nan 0.000 0.428 96 T N 7.267 121.820 114.554 -0.000 0.000 2.829 96 T HA 0.766 5.115 4.350 -0.001 0.000 0.280 96 T C -0.925 173.833 174.700 0.097 0.000 0.999 96 T CA -0.109 61.955 62.100 -0.060 0.000 0.983 96 T CB 1.102 69.902 68.868 -0.113 0.000 0.968 96 T HN 0.691 nan 8.240 nan 0.000 0.446 97 F N -0.686 119.274 119.950 0.017 0.000 2.613 97 F HA 0.712 5.238 4.527 -0.002 0.000 0.314 97 F C -0.883 174.942 175.800 0.042 0.000 1.075 97 F CA -1.468 56.555 58.000 0.038 0.000 0.945 97 F CB 0.882 39.924 39.000 0.070 0.000 1.310 97 F HN 0.191 nan 8.300 nan 0.000 0.467 98 D N 1.717 122.241 120.400 0.206 0.000 2.325 98 D HA 0.222 4.861 4.640 -0.001 0.000 0.251 98 D C 1.139 177.530 176.300 0.151 0.000 1.196 98 D CA -0.055 54.007 54.000 0.102 0.000 0.866 98 D CB 2.061 42.915 40.800 0.090 0.000 1.101 98 D HN 0.489 nan 8.370 nan 0.000 0.476 99 V N 2.315 122.262 119.914 0.054 0.000 2.913 99 V HA -0.194 3.926 4.120 -0.001 0.000 0.260 99 V C 2.069 178.199 176.094 0.059 0.000 1.098 99 V CA 1.216 63.553 62.300 0.061 0.000 1.121 99 V CB -0.389 31.431 31.823 -0.005 0.000 0.714 99 V HN 0.493 nan 8.190 nan 0.000 0.487 100 S N 0.373 116.106 115.700 0.055 0.000 2.462 100 S HA -0.237 4.232 4.470 -0.001 0.000 0.243 100 S C 2.204 176.845 174.600 0.068 0.000 1.003 100 S CA 1.722 59.955 58.200 0.055 0.000 0.970 100 S CB -0.508 62.721 63.200 0.047 0.000 0.762 100 S HN 0.815 nan 8.310 nan 0.000 0.510 101 K N 0.675 121.127 120.400 0.088 0.000 2.504 101 K HA 0.312 4.632 4.320 -0.001 0.000 0.195 101 K C 0.537 177.162 176.600 0.041 0.000 1.036 101 K CA 0.659 56.990 56.287 0.074 0.000 0.984 101 K CB -0.560 31.994 32.500 0.089 0.000 0.788 101 K HN 0.441 nan 8.250 nan 0.000 0.488 102 L N 0.700 121.940 121.223 0.028 0.000 2.365 102 L HA 0.420 4.759 4.340 -0.001 0.000 0.273 102 L C -0.566 176.377 176.870 0.122 0.000 1.000 102 L CA -1.063 53.763 54.840 -0.023 0.000 0.819 102 L CB 2.505 44.447 42.059 -0.195 0.000 1.284 102 L HN 0.052 nan 8.230 nan 0.000 0.418 103 K N 2.166 122.733 120.400 0.278 0.000 2.265 103 K HA 0.357 4.676 4.320 -0.001 0.000 0.267 103 K C -0.750 175.974 176.600 0.207 0.000 0.994 103 K CA -0.857 55.552 56.287 0.203 0.000 0.860 103 K CB 1.768 34.370 32.500 0.170 0.000 1.099 103 K HN 0.424 nan 8.250 nan 0.000 0.448 104 E N 0.381 120.655 120.200 0.124 0.000 2.502 104 E HA -0.017 4.332 4.350 -0.001 0.000 0.261 104 E C 1.153 177.797 176.600 0.073 0.000 0.974 104 E CA 1.646 58.103 56.400 0.094 0.000 0.936 104 E CB 0.251 29.986 29.700 0.059 0.000 0.926 104 E HN 0.839 nan 8.360 nan 0.000 0.459 105 G N 1.958 110.792 108.800 0.057 0.000 2.241 105 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.244 105 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.244 105 G C 0.308 175.193 174.900 -0.025 0.000 0.998 105 G CA 0.306 45.417 45.100 0.018 0.000 0.621 105 G HN 0.521 nan 8.290 nan 0.000 0.519 106 E N 1.219 121.392 120.200 -0.044 0.000 2.349 106 E HA 0.586 4.935 4.350 -0.001 0.000 0.265 106 E C 0.399 176.784 176.600 -0.358 0.000 1.064 106 E CA -0.197 56.055 56.400 -0.246 0.000 0.886 106 E CB 0.341 29.816 29.700 -0.374 0.000 1.036 106 E HN 0.446 nan 8.360 nan 0.000 0.413 107 Q N 2.654 122.204 119.800 -0.416 0.000 2.303 107 Q HA 0.294 4.633 4.340 -0.001 0.000 0.257 107 Q C -1.112 174.615 176.000 -0.455 0.000 0.941 107 Q CA -0.458 55.168 55.803 -0.295 0.000 0.931 107 Q CB 1.008 29.651 28.738 -0.157 0.000 1.215 107 Q HN 0.497 nan 8.270 nan 0.000 0.437 108 Y N 1.342 121.660 120.300 0.029 0.000 2.446 108 Y HA 0.531 5.080 4.550 -0.001 0.000 0.338 108 Y C 0.057 175.992 175.900 0.057 0.000 1.055 108 Y CA -0.964 57.161 58.100 0.041 0.000 1.101 108 Y CB 1.433 39.919 38.460 0.043 0.000 1.221 108 Y HN 0.388 nan 8.280 nan 0.000 0.460 109 M N 3.919 123.662 119.600 0.239 0.000 2.464 109 M HA 0.391 4.870 4.480 -0.001 0.000 0.308 109 M C -1.083 175.339 176.300 0.204 0.000 1.127 109 M CA -0.900 54.504 55.300 0.173 0.000 0.913 109 M CB 1.730 34.415 32.600 0.141 0.000 1.689 109 M HN 0.663 nan 8.290 nan 0.000 0.445 110 F N 1.652 121.612 119.950 0.015 0.000 2.523 110 F HA 0.986 5.512 4.527 -0.002 0.000 0.329 110 F C -1.081 174.682 175.800 -0.061 0.000 1.061 110 F CA -1.120 56.617 58.000 -0.438 0.000 0.967 110 F CB 1.282 39.872 39.000 -0.683 0.000 1.218 110 F HN 0.538 nan 8.300 nan 0.000 0.480 111 F N -0.397 119.512 119.950 -0.068 0.000 2.842 111 F HA 0.506 5.032 4.527 -0.001 0.000 0.319 111 F C -1.841 174.109 175.800 0.250 0.000 1.159 111 F CA -1.940 56.136 58.000 0.126 0.000 0.902 111 F CB 0.498 39.482 39.000 -0.026 0.000 1.311 111 F HN 0.821 nan 8.300 nan 0.000 0.453 112 C N 2.152 121.723 119.300 0.452 0.000 2.281 112 C HA 0.571 5.031 4.460 -0.001 0.000 0.323 112 C C 1.453 176.594 174.990 0.253 0.000 1.270 112 C CA 0.572 59.766 59.018 0.293 0.000 1.559 112 C CB 0.127 27.923 27.740 0.093 0.000 2.239 112 C HN 1.043 nan 8.230 nan 0.000 0.488 113 T N 2.861 117.538 114.554 0.205 0.000 3.067 113 T HA 0.155 4.505 4.350 -0.001 0.000 0.261 113 T C -1.865 172.782 174.700 -0.088 0.000 1.110 113 T CA -0.095 62.092 62.100 0.146 0.000 1.113 113 T CB -0.921 68.062 68.868 0.191 0.000 0.917 113 T HN 0.571 nan 8.240 nan 0.000 0.499 114 P HA 0.165 nan 4.420 nan 0.000 0.267 114 P C -2.538 174.370 177.300 -0.653 0.000 1.201 114 P CA -1.096 61.429 63.100 -0.957 0.000 0.775 114 P CB -0.495 30.455 31.700 -1.250 0.000 0.854 115 P HA -0.066 nan 4.420 nan 0.000 0.257 115 P C 1.047 178.291 177.300 -0.093 0.000 1.162 115 P CA 2.013 64.954 63.100 -0.265 0.000 0.762 115 P CB -0.309 31.259 31.700 -0.221 0.000 0.753 116 G N 2.342 111.142 108.800 0.000 0.000 2.199 116 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.254 116 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.254 116 G C 0.978 175.971 174.900 0.155 0.000 0.982 116 G CA 0.159 45.309 45.100 0.083 0.000 0.632 116 G HN 0.672 nan 8.290 nan 0.000 0.529 117 H N 0.276 119.299 119.070 -0.079 0.000 2.476 117 H HA 0.067 4.622 4.556 -0.001 0.000 0.292 117 H C 2.896 178.187 175.328 -0.061 0.000 1.019 117 H CA 1.084 57.091 56.048 -0.068 0.000 1.330 117 H CB 0.203 29.932 29.762 -0.055 0.000 1.451 117 H HN 0.593 nan 8.280 nan 0.000 0.535 118 S N 1.179 116.937 115.700 0.096 0.000 2.423 118 S HA -0.064 4.405 4.470 -0.001 0.000 0.231 118 S C 2.296 176.895 174.600 -0.003 0.000 1.014 118 S CA 0.654 58.893 58.200 0.065 0.000 0.965 118 S CB -0.183 63.036 63.200 0.033 0.000 0.785 118 S HN 0.386 nan 8.310 nan 0.000 0.495 119 A N 1.600 124.406 122.820 -0.023 0.000 1.972 119 A HA 0.215 4.534 4.320 -0.001 0.000 0.219 119 A C 2.164 179.726 177.584 -0.037 0.000 1.169 119 A CA 1.280 53.291 52.037 -0.042 0.000 0.635 119 A CB -0.565 18.411 19.000 -0.040 0.000 0.810 119 A HN 0.585 nan 8.150 nan 0.000 0.446 120 L N -1.913 119.285 121.223 -0.040 0.000 2.590 120 L HA 0.298 4.637 4.340 -0.001 0.000 0.227 120 L C 0.577 177.413 176.870 -0.058 0.000 1.099 120 L CA 0.018 54.825 54.840 -0.054 0.000 0.872 120 L CB 0.146 42.154 42.059 -0.085 0.000 1.088 120 L HN 0.266 nan 8.230 nan 0.000 0.479 121 M N 1.933 121.499 119.600 -0.056 0.000 2.386 121 M HA 0.286 4.765 4.480 -0.001 0.000 0.245 121 M C -0.817 175.614 176.300 0.219 0.000 0.982 121 M CA -0.050 55.201 55.300 -0.082 0.000 0.860 121 M CB 0.737 33.045 32.600 -0.486 0.000 1.371 121 M HN 0.029 nan 8.290 nan 0.000 0.425 122 K N -0.136 120.364 120.400 0.165 0.000 2.533 122 K HA 0.976 5.295 4.320 -0.001 0.000 0.272 122 K C -0.858 175.502 176.600 -0.401 0.000 0.985 122 K CA -1.013 55.244 56.287 -0.050 0.000 0.876 122 K CB 2.551 35.025 32.500 -0.043 0.000 1.452 122 K HN 0.348 nan 8.250 nan 0.000 0.439 123 G N 0.086 108.320 108.800 -0.943 0.000 2.550 123 G HA2 0.453 4.412 3.960 -0.001 0.000 0.293 123 G HA3 0.453 4.412 3.960 -0.001 0.000 0.293 123 G C -1.344 173.212 174.900 -0.575 0.000 1.402 123 G CA -0.613 43.964 45.100 -0.871 0.000 0.784 123 G HN 0.778 nan 8.290 nan 0.000 0.482 124 T N -1.600 112.896 114.554 -0.095 0.000 2.882 124 T HA 0.669 5.018 4.350 -0.001 0.000 0.287 124 T C -0.292 174.617 174.700 0.347 0.000 0.992 124 T CA -0.537 61.628 62.100 0.109 0.000 1.076 124 T CB 1.760 70.683 68.868 0.091 0.000 0.961 124 T HN 0.828 nan 8.240 nan 0.000 0.490 125 L N 2.403 123.834 121.223 0.345 0.000 2.333 125 L HA 0.662 5.001 4.340 -0.001 0.000 0.280 125 L C -0.782 176.221 176.870 0.223 0.000 1.004 125 L CA -0.225 54.800 54.840 0.309 0.000 0.820 125 L CB 1.787 44.039 42.059 0.322 0.000 1.247 125 L HN 0.904 nan 8.230 nan 0.000 0.416 126 T N 5.339 119.972 114.554 0.133 0.000 2.848 126 T HA 0.467 4.816 4.350 -0.001 0.000 0.285 126 T C -0.316 174.412 174.700 0.045 0.000 0.995 126 T CA -0.514 61.654 62.100 0.113 0.000 0.970 126 T CB 1.526 70.446 68.868 0.087 0.000 0.976 126 T HN 0.403 nan 8.240 nan 0.000 0.441 127 L N 3.085 124.346 121.223 0.064 0.000 2.416 127 L HA 0.477 4.816 4.340 -0.001 0.000 0.272 127 L C 0.486 177.367 176.870 0.019 0.000 1.161 127 L CA -0.056 54.795 54.840 0.019 0.000 0.845 127 L CB 0.597 42.685 42.059 0.048 0.000 1.119 127 L HN 0.524 nan 8.230 nan 0.000 0.464 128 K N 0.000 120.400 120.400 -0.000 0.000 2.780 128 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.292 56.287 0.008 0.000 0.838 128 K CB 0.000 32.504 32.500 0.007 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543