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 3d5d_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.297 177.300 -0.005 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 3 R N 1.489 121.986 120.500 -0.006 0.000 2.679 3 R HA 0.696 5.036 4.340 0.000 0.000 0.269 3 R C -0.452 175.843 176.300 -0.008 0.000 1.076 3 R CA 0.013 56.109 56.100 -0.006 0.000 1.160 3 R CB 0.584 30.880 30.300 -0.007 0.000 1.054 3 R HN 0.354 nan 8.270 nan 0.000 0.507 4 A N 4.975 127.789 122.820 -0.009 0.000 2.893 4 A HA 0.228 4.548 4.320 0.000 0.000 0.333 4 A C -0.707 176.868 177.584 -0.015 0.000 1.152 4 A CA -0.760 51.270 52.037 -0.012 0.000 0.782 4 A CB 0.424 19.418 19.000 -0.011 0.000 1.108 4 A HN 0.600 nan 8.150 nan 0.000 0.469 5 K N 0.763 121.154 120.400 -0.016 0.000 2.586 5 K HA -0.034 4.286 4.320 0.000 0.000 0.280 5 K C 1.134 177.718 176.600 -0.025 0.000 0.972 5 K CA 0.702 56.977 56.287 -0.019 0.000 1.040 5 K CB 0.387 32.875 32.500 -0.019 0.000 0.870 5 K HN 0.635 nan 8.250 nan 0.000 0.497 6 T N 1.828 116.364 114.554 -0.030 0.000 2.897 6 T HA -0.170 4.180 4.350 0.000 0.000 0.271 6 T C 1.426 176.098 174.700 -0.048 0.000 1.084 6 T CA 1.194 63.269 62.100 -0.042 0.000 1.123 6 T CB -0.238 68.599 68.868 -0.051 0.000 0.865 6 T HN 0.870 nan 8.240 nan 0.000 0.496 7 G N 0.808 109.584 108.800 -0.040 0.000 2.686 7 G HA2 -0.376 3.584 3.960 0.000 0.000 0.329 7 G HA3 -0.376 3.584 3.960 0.000 0.000 0.329 7 G C 1.016 175.887 174.900 -0.048 0.000 1.187 7 G CA 0.891 45.968 45.100 -0.038 0.000 0.965 7 G HN 0.519 nan 8.290 nan 0.000 0.549 8 V N 0.301 120.185 119.914 -0.050 0.000 3.473 8 V HA 0.114 4.234 4.120 0.000 0.000 0.253 8 V C 2.665 178.715 176.094 -0.073 0.000 1.340 8 V CA 1.157 63.423 62.300 -0.056 0.000 1.103 8 V CB 0.341 32.140 31.823 -0.041 0.000 0.881 8 V HN 0.662 nan 8.190 nan 0.000 0.451 9 V N 1.320 121.194 119.914 -0.067 0.000 2.223 9 V HA -0.429 3.691 4.120 0.000 0.000 0.253 9 V C 2.505 178.531 176.094 -0.113 0.000 1.061 9 V CA 3.095 65.352 62.300 -0.072 0.000 1.035 9 V CB -0.973 30.814 31.823 -0.059 0.000 0.653 9 V HN 0.566 nan 8.190 nan 0.000 0.454 10 R N 0.172 120.576 120.500 -0.161 0.000 2.122 10 R HA -0.282 4.059 4.340 0.000 0.000 0.236 10 R C 2.602 178.674 176.300 -0.379 0.000 1.129 10 R CA 2.592 58.516 56.100 -0.294 0.000 0.925 10 R CB -0.524 29.573 30.300 -0.338 0.000 0.850 10 R HN 0.536 nan 8.270 nan 0.000 0.431 11 R N 0.362 120.682 120.500 -0.301 0.000 2.140 11 R HA -0.222 4.118 4.340 0.000 0.000 0.250 11 R C 2.345 178.579 176.300 -0.111 0.000 1.150 11 R CA 2.256 58.227 56.100 -0.215 0.000 0.966 11 R CB -0.253 29.974 30.300 -0.122 0.000 0.869 11 R HN 0.327 nan 8.270 nan 0.000 0.445 12 R N 0.256 120.702 120.500 -0.090 0.000 2.073 12 R HA -0.082 4.258 4.340 0.000 0.000 0.234 12 R C 2.462 178.745 176.300 -0.028 0.000 1.134 12 R CA 1.898 57.972 56.100 -0.044 0.000 0.952 12 R CB -0.182 30.095 30.300 -0.039 0.000 0.850 12 R HN 0.266 nan 8.270 nan 0.000 0.433 13 K N -0.534 119.835 120.400 -0.052 0.000 2.103 13 K HA -0.189 4.131 4.320 0.000 0.000 0.207 13 K C 1.954 178.567 176.600 0.021 0.000 1.048 13 K CA 1.445 57.721 56.287 -0.019 0.000 0.930 13 K CB -0.196 32.282 32.500 -0.038 0.000 0.716 13 K HN 0.473 nan 8.250 nan 0.000 0.444 14 H N 0.776 119.699 119.070 -0.245 0.000 2.256 14 H HA -0.114 4.442 4.556 0.000 0.000 0.301 14 H C 2.338 177.640 175.328 -0.042 0.000 1.062 14 H CA 1.632 57.507 56.048 -0.288 0.000 1.283 14 H CB 0.051 29.587 29.762 -0.377 0.000 1.379 14 H HN 0.175 nan 8.280 nan 0.000 0.493 15 K N 1.768 122.234 120.400 0.110 0.000 2.228 15 K HA -0.209 4.111 4.320 0.000 0.000 0.205 15 K C 2.080 178.711 176.600 0.051 0.000 1.045 15 K CA 1.880 58.209 56.287 0.070 0.000 0.931 15 K CB -0.065 32.459 32.500 0.039 0.000 0.727 15 K HN 0.184 nan 8.250 nan 0.000 0.458 16 K N 1.423 121.849 120.400 0.044 0.000 1.969 16 K HA -0.158 4.162 4.320 0.000 0.000 0.216 16 K C 2.127 178.752 176.600 0.042 0.000 1.048 16 K CA 1.922 58.228 56.287 0.033 0.000 0.948 16 K CB -0.219 32.298 32.500 0.027 0.000 0.726 16 K HN 0.249 nan 8.250 nan 0.000 0.442 17 I N 1.622 122.234 120.570 0.069 0.000 2.286 17 I HA -0.261 3.909 4.170 0.000 0.000 0.248 17 I C 2.542 178.699 176.117 0.067 0.000 1.115 17 I CA 0.788 62.133 61.300 0.074 0.000 1.392 17 I CB -0.200 37.878 38.000 0.131 0.000 1.065 17 I HN 0.377 nan 8.210 nan 0.000 0.418 18 L N 1.068 122.351 121.223 0.100 0.000 2.129 18 L HA -0.272 4.068 4.340 0.000 0.000 0.212 18 L C 2.405 179.285 176.870 0.017 0.000 1.087 18 L CA 1.840 56.726 54.840 0.077 0.000 0.757 18 L CB -0.273 41.846 42.059 0.100 0.000 0.896 18 L HN 0.147 nan 8.230 nan 0.000 0.434 19 K N -0.733 119.671 120.400 0.007 0.000 2.186 19 K HA -0.012 4.308 4.320 0.000 0.000 0.202 19 K C 1.932 178.499 176.600 -0.054 0.000 1.052 19 K CA 0.496 56.768 56.287 -0.025 0.000 0.965 19 K CB -0.070 32.421 32.500 -0.014 0.000 0.746 19 K HN 0.204 nan 8.250 nan 0.000 0.457 20 L N 0.704 121.907 121.223 -0.034 0.000 2.261 20 L HA -0.130 4.210 4.340 0.000 0.000 0.216 20 L C 1.964 178.775 176.870 -0.099 0.000 1.114 20 L CA 1.554 56.369 54.840 -0.042 0.000 0.777 20 L CB -1.016 41.038 42.059 -0.008 0.000 0.910 20 L HN 0.168 nan 8.230 nan 0.000 0.440 21 A N -2.101 120.642 122.820 -0.128 0.000 2.390 21 A HA 0.053 4.373 4.320 0.000 0.000 0.232 21 A C 0.921 178.185 177.584 -0.532 0.000 1.233 21 A CA -0.220 51.633 52.037 -0.306 0.000 0.907 21 A CB 0.104 19.139 19.000 0.057 0.000 0.967 21 A HN -0.010 nan 8.150 nan 0.000 0.512 22 K N 0.642 120.873 120.400 -0.280 0.000 2.466 22 K HA 0.249 4.569 4.320 0.000 0.000 0.278 22 K C 1.021 177.441 176.600 -0.300 0.000 1.048 22 K CA 1.165 57.321 56.287 -0.219 0.000 1.088 22 K CB 0.264 32.691 32.500 -0.121 0.000 0.884 22 K HN 0.727 nan 8.250 nan 0.000 0.478 23 G N 2.785 111.439 108.800 -0.242 0.000 2.367 23 G HA2 -0.201 3.759 3.960 0.000 0.000 0.181 23 G HA3 -0.201 3.759 3.960 0.000 0.000 0.181 23 G C 0.387 175.257 174.900 -0.051 0.000 1.000 23 G CA -0.471 44.525 45.100 -0.174 0.000 0.693 23 G HN 0.536 nan 8.290 nan 0.000 0.480 24 Y N -0.845 119.480 120.300 0.042 0.000 2.926 24 Y HA 0.452 5.002 4.550 0.000 0.000 0.506 24 Y C 1.374 177.358 175.900 0.139 0.000 1.476 24 Y CA -0.301 57.861 58.100 0.103 0.000 2.159 24 Y CB 0.259 38.781 38.460 0.103 0.000 1.794 24 Y HN 0.182 nan 8.280 nan 0.000 0.668 25 W N 0.491 121.912 121.300 0.203 0.000 2.497 25 W HA 0.312 4.972 4.660 0.000 0.000 0.359 25 W C 0.840 177.401 176.519 0.070 0.000 1.131 25 W CA -0.097 57.304 57.345 0.094 0.000 1.280 25 W CB 0.881 30.373 29.460 0.055 0.000 1.319 25 W HN 0.717 nan 8.180 nan 0.000 0.626 26 G N 2.475 111.208 108.800 -0.112 0.000 3.725 26 G HA2 -0.381 3.579 3.960 0.000 0.000 0.331 26 G HA3 -0.381 3.579 3.960 0.000 0.000 0.331 26 G C 1.025 175.979 174.900 0.090 0.000 0.871 26 G CA 1.984 47.092 45.100 0.013 0.000 0.725 26 G HN 0.611 nan 8.290 nan 0.000 1.346 27 L N 0.309 121.610 121.223 0.130 0.000 2.362 27 L HA 0.051 4.392 4.340 0.000 0.000 0.219 27 L C 2.896 179.826 176.870 0.099 0.000 1.134 27 L CA 1.053 55.947 54.840 0.091 0.000 0.807 27 L CB -0.395 41.711 42.059 0.078 0.000 0.927 27 L HN 0.421 nan 8.230 nan 0.000 0.447 28 R N 0.619 121.213 120.500 0.157 0.000 2.341 28 R HA -0.119 4.221 4.340 0.000 0.000 0.213 28 R C 1.127 177.545 176.300 0.197 0.000 1.082 28 R CA 1.294 57.488 56.100 0.157 0.000 1.017 28 R CB 0.133 30.553 30.300 0.200 0.000 0.860 28 R HN 0.397 nan 8.270 nan 0.000 0.473 29 S N -1.572 114.223 115.700 0.159 0.000 3.041 29 S HA 0.281 4.751 4.470 0.000 0.000 0.250 29 S C 0.118 174.749 174.600 0.051 0.000 0.898 29 S CA -0.863 57.411 58.200 0.122 0.000 1.100 29 S CB 0.638 63.908 63.200 0.117 0.000 1.149 29 S HN 0.052 nan 8.310 nan 0.000 0.540 30 K N 1.075 121.505 120.400 0.051 0.000 2.826 30 K HA 0.248 4.568 4.320 0.000 0.000 0.195 30 K C 0.636 177.268 176.600 0.053 0.000 1.516 30 K CA 0.746 57.057 56.287 0.040 0.000 1.213 30 K CB -0.173 32.346 32.500 0.032 0.000 1.762 30 K HN 0.463 nan 8.250 nan 0.000 0.583 31 S N 2.524 118.251 115.700 0.045 0.000 2.516 31 S HA 0.041 4.511 4.470 0.000 0.000 0.282 31 S C 1.285 175.895 174.600 0.016 0.000 1.286 31 S CA -0.543 57.682 58.200 0.042 0.000 1.066 31 S CB 0.139 63.348 63.200 0.014 0.000 0.884 31 S HN 0.214 nan 8.310 nan 0.000 0.491 32 F N 5.837 125.748 119.950 -0.065 0.000 2.063 32 F HA -0.270 4.258 4.527 0.000 0.000 0.298 32 F C 2.275 177.973 175.800 -0.170 0.000 1.105 32 F CA 2.417 60.295 58.000 -0.203 0.000 1.215 32 F CB -0.557 38.119 39.000 -0.540 0.000 0.972 32 F HN 0.859 nan 8.300 nan 0.000 0.483 33 R N 0.262 120.329 120.500 -0.721 0.000 2.066 33 R HA -0.015 4.325 4.340 0.000 0.000 0.224 33 R C 1.999 178.029 176.300 -0.451 0.000 1.122 33 R CA 0.862 56.387 56.100 -0.957 0.000 0.974 33 R CB -0.839 29.137 30.300 -0.541 0.000 0.871 33 R HN 0.163 nan 8.270 nan 0.000 0.435 34 K N 1.381 121.652 120.400 -0.215 0.000 2.127 34 K HA -0.126 4.194 4.320 0.000 0.000 0.208 34 K C 2.222 178.758 176.600 -0.106 0.000 1.047 34 K CA 1.706 57.929 56.287 -0.107 0.000 0.927 34 K CB -0.496 31.986 32.500 -0.028 0.000 0.716 34 K HN 0.364 nan 8.250 nan 0.000 0.450 35 A N 1.574 124.321 122.820 -0.122 0.000 1.883 35 A HA -0.223 4.097 4.320 0.000 0.000 0.217 35 A C 2.326 179.823 177.584 -0.144 0.000 1.186 35 A CA 1.775 53.788 52.037 -0.040 0.000 0.624 35 A CB -0.543 18.452 19.000 -0.008 0.000 0.822 35 A HN 0.296 nan 8.150 nan 0.000 0.444 36 R N -0.207 120.085 120.500 -0.346 0.000 2.115 36 R HA -0.226 4.114 4.340 0.000 0.000 0.239 36 R C 2.180 178.205 176.300 -0.457 0.000 1.133 36 R CA 2.154 57.944 56.100 -0.516 0.000 0.935 36 R CB -0.411 29.526 30.300 -0.606 0.000 0.853 36 R HN 0.723 nan 8.270 nan 0.000 0.433 37 E N -0.874 119.280 120.200 -0.075 0.000 2.086 37 E HA -0.222 4.128 4.350 0.000 0.000 0.200 37 E C 1.936 178.579 176.600 0.072 0.000 1.012 37 E CA 2.158 58.688 56.400 0.216 0.000 0.812 37 E CB -0.205 29.554 29.700 0.098 0.000 0.743 37 E HN 0.490 nan 8.360 nan 0.000 0.453 38 T N 1.821 116.346 114.554 -0.047 0.000 2.684 38 T HA -0.170 4.180 4.350 0.000 0.000 0.267 38 T C 2.041 176.685 174.700 -0.094 0.000 1.036 38 T CA 1.081 63.111 62.100 -0.117 0.000 1.148 38 T CB -0.333 68.400 68.868 -0.224 0.000 0.863 38 T HN 0.094 nan 8.240 nan 0.000 0.436 39 L N -0.454 120.720 121.223 -0.083 0.000 2.046 39 L HA -0.035 4.305 4.340 0.000 0.000 0.208 39 L C 2.394 179.226 176.870 -0.063 0.000 1.077 39 L CA 1.370 56.172 54.840 -0.063 0.000 0.747 39 L CB -0.760 41.214 42.059 -0.142 0.000 0.896 39 L HN 0.211 nan 8.230 nan 0.000 0.432 40 F N 0.173 120.110 119.950 -0.022 0.000 2.043 40 F HA -0.362 4.165 4.527 0.000 0.000 0.297 40 F C 2.689 178.442 175.800 -0.078 0.000 1.118 40 F CA 1.258 59.232 58.000 -0.044 0.000 1.202 40 F CB -0.524 38.440 39.000 -0.060 0.000 0.965 40 F HN 0.076 nan 8.300 nan 0.000 0.482 41 A N 0.084 122.954 122.820 0.084 0.000 1.845 41 A HA -0.143 4.177 4.320 0.000 0.000 0.215 41 A C 2.357 179.851 177.584 -0.150 0.000 1.195 41 A CA 1.905 53.860 52.037 -0.137 0.000 0.616 41 A CB -1.483 17.413 19.000 -0.173 0.000 0.832 41 A HN 0.359 nan 8.150 nan 0.000 0.443 42 A N -0.499 122.347 122.820 0.043 0.000 1.903 42 A HA -0.040 4.280 4.320 0.000 0.000 0.219 42 A C 2.505 180.200 177.584 0.185 0.000 1.191 42 A CA 2.438 54.603 52.037 0.213 0.000 0.638 42 A CB -1.672 17.427 19.000 0.166 0.000 0.823 42 A HN 0.957 nan 8.150 nan 0.000 0.451 43 G N -0.349 108.520 108.800 0.115 0.000 2.505 43 G HA2 -0.347 3.613 3.960 0.000 0.000 0.220 43 G HA3 -0.347 3.613 3.960 0.000 0.000 0.220 43 G C 1.515 176.489 174.900 0.124 0.000 1.145 43 G CA 1.189 46.356 45.100 0.113 0.000 0.761 43 G HN 0.580 nan 8.290 nan 0.000 0.571 44 N N -0.341 118.401 118.700 0.069 0.000 2.171 44 N HA -0.050 4.690 4.740 0.000 0.000 0.184 44 N C 1.967 177.556 175.510 0.131 0.000 1.021 44 N CA 0.740 53.828 53.050 0.065 0.000 0.854 44 N CB -0.353 38.105 38.487 -0.049 0.000 0.994 44 N HN 0.527 nan 8.380 nan 0.000 0.426 45 Y N 1.709 122.085 120.300 0.125 0.000 2.102 45 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 45 Y C 2.594 178.657 175.900 0.272 0.000 1.178 45 Y CA 1.034 59.240 58.100 0.177 0.000 1.146 45 Y CB -0.157 38.468 38.460 0.275 0.000 0.968 45 Y HN 0.095 nan 8.280 nan 0.000 0.504 46 A N -0.319 122.743 122.820 0.404 0.000 1.892 46 A HA -0.310 4.010 4.320 0.000 0.000 0.218 46 A C 1.970 179.715 177.584 0.269 0.000 1.188 46 A CA 1.983 54.202 52.037 0.304 0.000 0.631 46 A CB -1.427 17.709 19.000 0.227 0.000 0.822 46 A HN 0.631 nan 8.150 nan 0.000 0.447 47 Y N 0.555 120.922 120.300 0.112 0.000 2.181 47 Y HA -0.086 4.464 4.550 0.000 0.000 0.288 47 Y C 2.663 178.589 175.900 0.044 0.000 1.146 47 Y CA 1.172 59.312 58.100 0.066 0.000 1.164 47 Y CB -0.674 37.810 38.460 0.040 0.000 0.982 47 Y HN 0.308 nan 8.280 nan 0.000 0.515 48 A N -0.638 122.139 122.820 -0.070 0.000 1.872 48 A HA -0.163 4.157 4.320 0.000 0.000 0.214 48 A C 1.990 179.463 177.584 -0.186 0.000 1.187 48 A CA 1.577 53.480 52.037 -0.223 0.000 0.614 48 A CB -1.063 17.825 19.000 -0.186 0.000 0.826 48 A HN 0.631 nan 8.150 nan 0.000 0.442 49 H N -0.827 118.255 119.070 0.020 0.000 2.518 49 H HA -0.033 4.523 4.556 0.000 0.000 0.289 49 H C 2.169 177.492 175.328 -0.007 0.000 1.051 49 H CA 1.407 57.460 56.048 0.008 0.000 1.280 49 H CB -0.051 29.729 29.762 0.030 0.000 1.380 49 H HN 0.501 nan 8.280 nan 0.000 0.566 50 R N 0.850 121.394 120.500 0.075 0.000 2.057 50 R HA -0.071 4.269 4.340 0.000 0.000 0.229 50 R C 1.979 178.268 176.300 -0.018 0.000 1.136 50 R CA 0.862 56.985 56.100 0.040 0.000 0.952 50 R CB 0.283 30.607 30.300 0.040 0.000 0.848 50 R HN 0.002 nan 8.270 nan 0.000 0.430 51 K N 0.380 120.712 120.400 -0.113 0.000 2.283 51 K HA -0.061 4.259 4.320 0.000 0.000 0.202 51 K C 1.942 178.506 176.600 -0.061 0.000 1.048 51 K CA 0.769 56.990 56.287 -0.110 0.000 0.948 51 K CB -0.063 32.318 32.500 -0.199 0.000 0.742 51 K HN 0.135 nan 8.250 nan 0.000 0.458 52 R N 0.718 121.193 120.500 -0.041 0.000 2.073 52 R HA -0.004 4.336 4.340 0.000 0.000 0.229 52 R C 2.247 178.555 176.300 0.014 0.000 1.120 52 R CA 0.806 56.900 56.100 -0.011 0.000 0.967 52 R CB -0.375 29.944 30.300 0.032 0.000 0.862 52 R HN 0.205 nan 8.270 nan 0.000 0.436 53 R N 1.083 121.615 120.500 0.053 0.000 2.139 53 R HA -0.185 4.155 4.340 0.000 0.000 0.243 53 R C 1.700 178.076 176.300 0.127 0.000 1.145 53 R CA 1.770 57.934 56.100 0.105 0.000 0.976 53 R CB 0.092 30.466 30.300 0.123 0.000 0.866 53 R HN -0.038 nan 8.270 nan 0.000 0.449 54 K N 0.102 120.533 120.400 0.052 0.000 1.973 54 K HA -0.074 4.246 4.320 0.000 0.000 0.210 54 K C 2.050 178.639 176.600 -0.017 0.000 1.045 54 K CA 1.834 58.137 56.287 0.027 0.000 0.937 54 K CB -0.233 32.277 32.500 0.015 0.000 0.721 54 K HN 0.150 nan 8.250 nan 0.000 0.438 55 R N 1.078 121.559 120.500 -0.031 0.000 2.133 55 R HA -0.189 4.151 4.340 0.000 0.000 0.247 55 R C 1.790 178.021 176.300 -0.116 0.000 1.151 55 R CA 1.691 57.755 56.100 -0.060 0.000 0.971 55 R CB -0.656 29.613 30.300 -0.052 0.000 0.866 55 R HN 0.319 nan 8.270 nan 0.000 0.447 56 D N 0.466 120.790 120.400 -0.127 0.000 2.137 56 D HA -0.189 4.451 4.640 0.000 0.000 0.193 56 D C 1.831 177.881 176.300 -0.417 0.000 0.993 56 D CA 1.517 55.365 54.000 -0.254 0.000 0.846 56 D CB -0.473 40.159 40.800 -0.281 0.000 0.990 56 D HN 0.123 nan 8.370 nan 0.000 0.448 57 F N 1.295 120.925 119.950 -0.533 0.000 2.202 57 F HA -0.108 4.419 4.527 0.000 0.000 0.301 57 F C 2.577 177.621 175.800 -1.260 0.000 1.082 57 F CA 0.919 58.257 58.000 -1.102 0.000 1.313 57 F CB -0.257 37.900 39.000 -1.405 0.000 1.024 57 F HN -0.126 nan 8.300 nan 0.000 0.495 58 R N 0.338 120.537 120.500 -0.501 0.000 2.132 58 R HA -0.216 4.124 4.340 0.000 0.000 0.233 58 R C 2.308 178.571 176.300 -0.063 0.000 1.125 58 R CA 2.190 58.207 56.100 -0.138 0.000 0.914 58 R CB -0.592 29.690 30.300 -0.030 0.000 0.845 58 R HN 0.247 nan 8.270 nan 0.000 0.431 59 R N 0.657 121.082 120.500 -0.124 0.000 2.073 59 R HA -0.114 4.226 4.340 0.000 0.000 0.234 59 R C 2.553 178.785 176.300 -0.113 0.000 1.134 59 R CA 1.352 57.387 56.100 -0.108 0.000 0.952 59 R CB -0.772 29.456 30.300 -0.121 0.000 0.850 59 R HN 0.244 nan 8.270 nan 0.000 0.433 60 L N 0.452 121.540 121.223 -0.224 0.000 2.030 60 L HA -0.279 4.061 4.340 0.000 0.000 0.222 60 L C 2.085 178.939 176.870 -0.027 0.000 1.082 60 L CA 1.688 56.392 54.840 -0.226 0.000 0.785 60 L CB -0.320 41.456 42.059 -0.472 0.000 0.895 60 L HN 0.322 nan 8.230 nan 0.000 0.439 61 W N -0.097 121.225 121.300 0.037 0.000 2.354 61 W HA -0.221 4.439 4.660 0.000 0.000 0.315 61 W C 2.531 179.077 176.519 0.045 0.000 1.206 61 W CA 0.631 58.016 57.345 0.067 0.000 1.290 61 W CB -1.025 28.498 29.460 0.106 0.000 1.152 61 W HN 0.188 nan 8.180 nan 0.000 0.489 62 I N 0.390 121.106 120.570 0.243 0.000 2.300 62 I HA -0.266 3.904 4.170 0.000 0.000 0.252 62 I C 2.139 178.269 176.117 0.021 0.000 1.119 62 I CA 1.186 62.522 61.300 0.060 0.000 1.384 62 I CB -1.928 35.948 38.000 -0.207 0.000 1.062 62 I HN -0.145 nan 8.210 nan 0.000 0.426 63 V N 1.311 121.237 119.914 0.020 0.000 2.261 63 V HA -0.258 3.862 4.120 0.000 0.000 0.246 63 V C 2.734 178.868 176.094 0.067 0.000 1.047 63 V CA 1.669 63.978 62.300 0.015 0.000 1.015 63 V CB -0.788 31.029 31.823 -0.009 0.000 0.642 63 V HN 0.351 nan 8.190 nan 0.000 0.446 64 R N 0.181 120.740 120.500 0.099 0.000 2.082 64 R HA -0.131 4.209 4.340 0.000 0.000 0.234 64 R C 2.253 178.624 176.300 0.118 0.000 1.136 64 R CA 2.037 58.194 56.100 0.096 0.000 0.935 64 R CB -0.966 29.408 30.300 0.124 0.000 0.842 64 R HN 0.481 nan 8.270 nan 0.000 0.430 65 I N 1.442 122.134 120.570 0.203 0.000 2.127 65 I HA -0.327 3.844 4.170 0.000 0.000 0.241 65 I C 2.437 178.807 176.117 0.421 0.000 1.075 65 I CA 1.474 62.981 61.300 0.344 0.000 1.334 65 I CB -0.643 37.605 38.000 0.413 0.000 1.040 65 I HN 0.160 nan 8.210 nan 0.000 0.405 66 N N 1.503 120.413 118.700 0.350 0.000 2.021 66 N HA -0.219 4.521 4.740 0.000 0.000 0.198 66 N C 1.792 177.453 175.510 0.252 0.000 1.041 66 N CA 2.329 55.578 53.050 0.332 0.000 0.862 66 N CB -0.327 38.253 38.487 0.155 0.000 1.048 66 N HN 0.382 nan 8.380 nan 0.000 0.427 67 A N -0.083 122.832 122.820 0.159 0.000 2.070 67 A HA 0.126 4.446 4.320 0.000 0.000 0.220 67 A C 2.274 179.930 177.584 0.120 0.000 1.159 67 A CA 1.817 53.921 52.037 0.113 0.000 0.656 67 A CB -0.830 18.209 19.000 0.064 0.000 0.800 67 A HN 0.490 nan 8.150 nan 0.000 0.453 68 A N -0.060 122.844 122.820 0.139 0.000 1.825 68 A HA -0.180 4.140 4.320 0.000 0.000 0.214 68 A C 2.460 180.236 177.584 0.319 0.000 1.206 68 A CA 1.725 53.804 52.037 0.070 0.000 0.609 68 A CB -1.564 17.290 19.000 -0.243 0.000 0.851 68 A HN 1.239 nan 8.150 nan 0.000 0.445 69 C N -0.731 118.872 119.300 0.505 0.000 2.419 69 C HA 0.053 4.513 4.460 0.000 0.000 0.281 69 C C 2.593 177.731 174.990 0.247 0.000 1.336 69 C CA 1.093 60.321 59.018 0.349 0.000 1.770 69 C CB -1.624 26.137 27.740 0.034 0.000 1.929 69 C HN 0.618 nan 8.230 nan 0.000 0.509 70 R N 0.826 121.465 120.500 0.232 0.000 2.120 70 R HA -0.180 4.160 4.340 0.000 0.000 0.234 70 R C 2.552 178.925 176.300 0.122 0.000 1.123 70 R CA 1.776 57.971 56.100 0.158 0.000 0.975 70 R CB -0.467 29.917 30.300 0.140 0.000 0.866 70 R HN 0.770 nan 8.270 nan 0.000 0.446 71 Q N -0.861 119.018 119.800 0.131 0.000 2.224 71 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 71 Q C 1.168 177.156 176.000 -0.020 0.000 0.970 71 Q CA 1.178 57.005 55.803 0.040 0.000 0.865 71 Q CB 0.164 28.905 28.738 0.005 0.000 0.922 71 Q HN 0.592 nan 8.270 nan 0.000 0.445 72 H N -1.435 117.661 119.070 0.043 0.000 2.548 72 H HA 0.147 4.703 4.556 0.000 0.000 0.268 72 H C 0.354 175.681 175.328 -0.002 0.000 0.975 72 H CA 0.747 56.805 56.048 0.016 0.000 1.195 72 H CB 0.703 30.465 29.762 -0.001 0.000 1.397 72 H HN 0.403 nan 8.280 nan 0.000 0.572 73 G N 1.197 110.063 108.800 0.111 0.000 2.956 73 G HA2 -0.101 3.859 3.960 0.000 0.000 0.263 73 G HA3 -0.101 3.859 3.960 0.000 0.000 0.263 73 G C -0.375 174.557 174.900 0.055 0.000 1.090 73 G CA 0.172 45.311 45.100 0.065 0.000 1.185 73 G HN 0.502 nan 8.290 nan 0.000 0.566 74 L N -2.857 118.406 121.223 0.067 0.000 3.075 74 L HA 0.639 4.979 4.340 0.000 0.000 0.274 74 L C -0.642 176.293 176.870 0.109 0.000 1.006 74 L CA -1.640 53.237 54.840 0.062 0.000 0.972 74 L CB 0.487 42.558 42.059 0.020 0.000 1.515 74 L HN 0.076 nan 8.230 nan 0.000 0.402 75 N N 0.278 119.050 118.700 0.119 0.000 2.467 75 N HA 0.130 4.870 4.740 0.000 0.000 0.262 75 N C 0.133 175.798 175.510 0.260 0.000 1.234 75 N CA 0.074 53.227 53.050 0.172 0.000 0.952 75 N CB 0.988 39.557 38.487 0.137 0.000 1.158 75 N HN 0.877 nan 8.380 nan 0.000 0.463 76 Y N 1.727 122.137 120.300 0.184 0.000 2.200 76 Y HA -0.254 4.296 4.550 0.000 0.000 0.290 76 Y C 2.420 178.427 175.900 0.179 0.000 1.137 76 Y CA 2.223 60.456 58.100 0.223 0.000 1.163 76 Y CB -0.208 38.345 38.460 0.156 0.000 0.988 76 Y HN 0.635 nan 8.280 nan 0.000 0.518 77 S N -1.124 114.715 115.700 0.232 0.000 2.383 77 S HA -0.216 4.254 4.470 0.000 0.000 0.229 77 S C 1.854 176.488 174.600 0.057 0.000 1.030 77 S CA 1.710 59.972 58.200 0.104 0.000 1.002 77 S CB -1.243 62.043 63.200 0.142 0.000 0.829 77 S HN 0.543 nan 8.310 nan 0.000 0.467 78 T N 2.361 116.975 114.554 0.100 0.000 2.701 78 T HA -0.002 4.348 4.350 0.000 0.000 0.263 78 T C 1.337 176.137 174.700 0.166 0.000 1.040 78 T CA 1.210 63.378 62.100 0.113 0.000 1.147 78 T CB -0.664 68.259 68.868 0.092 0.000 0.865 78 T HN 0.339 nan 8.240 nan 0.000 0.426 79 F N 2.231 122.147 119.950 -0.055 0.000 2.024 79 F HA -0.189 4.338 4.527 0.000 0.000 0.296 79 F C 2.041 177.742 175.800 -0.166 0.000 1.137 79 F CA 0.960 58.892 58.000 -0.113 0.000 1.200 79 F CB -1.191 37.737 39.000 -0.120 0.000 0.954 79 F HN 0.020 nan 8.300 nan 0.000 0.497 80 I N 0.448 120.911 120.570 -0.179 0.000 2.151 80 I HA -0.315 3.855 4.170 0.000 0.000 0.243 80 I C 2.539 178.591 176.117 -0.107 0.000 1.080 80 I CA 2.066 63.160 61.300 -0.342 0.000 1.339 80 I CB -1.386 36.294 38.000 -0.532 0.000 1.039 80 I HN 0.372 nan 8.210 nan 0.000 0.409 81 H N 0.468 119.479 119.070 -0.099 0.000 2.321 81 H HA -0.182 4.374 4.556 0.000 0.000 0.295 81 H C 2.283 177.596 175.328 -0.025 0.000 1.102 81 H CA 2.123 58.142 56.048 -0.047 0.000 1.266 81 H CB -0.750 29.000 29.762 -0.021 0.000 1.363 81 H HN 0.308 nan 8.280 nan 0.000 0.492 82 G N 0.108 108.865 108.800 -0.072 0.000 2.440 82 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 82 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 82 G C 1.514 176.341 174.900 -0.122 0.000 1.154 82 G CA 1.058 46.091 45.100 -0.111 0.000 0.767 82 G HN 0.334 nan 8.290 nan 0.000 0.552 83 L N 0.513 121.692 121.223 -0.073 0.000 1.988 83 L HA 0.095 4.436 4.340 0.000 0.000 0.207 83 L C 2.613 179.409 176.870 -0.123 0.000 1.071 83 L CA 1.706 56.492 54.840 -0.090 0.000 0.744 83 L CB -0.831 41.155 42.059 -0.122 0.000 0.893 83 L HN 0.104 nan 8.230 nan 0.000 0.433 84 K N -0.509 119.806 120.400 -0.141 0.000 2.211 84 K HA -0.174 4.146 4.320 0.000 0.000 0.204 84 K C 2.096 178.610 176.600 -0.145 0.000 1.047 84 K CA 1.236 57.450 56.287 -0.122 0.000 0.935 84 K CB -0.003 32.440 32.500 -0.096 0.000 0.728 84 K HN -0.046 nan 8.250 nan 0.000 0.452 85 K N -0.665 119.599 120.400 -0.228 0.000 2.166 85 K HA 0.177 4.497 4.320 0.000 0.000 0.201 85 K C 1.567 178.083 176.600 -0.141 0.000 1.052 85 K CA 0.977 57.126 56.287 -0.231 0.000 0.969 85 K CB 0.054 32.305 32.500 -0.416 0.000 0.761 85 K HN 0.139 nan 8.250 nan 0.000 0.459 86 A N 0.438 123.183 122.820 -0.126 0.000 2.239 86 A HA 0.149 4.469 4.320 0.000 0.000 0.209 86 A C 0.887 178.430 177.584 -0.069 0.000 1.171 86 A CA 0.930 52.917 52.037 -0.084 0.000 0.768 86 A CB -0.605 18.351 19.000 -0.073 0.000 0.790 86 A HN 0.352 nan 8.150 nan 0.000 0.478 87 G N 0.394 109.149 108.800 -0.074 0.000 2.370 87 G HA2 -0.164 3.796 3.960 0.000 0.000 0.295 87 G HA3 -0.164 3.796 3.960 0.000 0.000 0.295 87 G C -0.088 174.780 174.900 -0.053 0.000 1.045 87 G CA 0.416 45.481 45.100 -0.058 0.000 1.199 87 G HN 1.564 nan 8.290 nan 0.000 0.513 88 I N -2.940 117.594 120.570 -0.061 0.000 2.595 88 I HA 0.468 4.638 4.170 0.000 0.000 0.276 88 I C 0.658 176.737 176.117 -0.064 0.000 1.109 88 I CA -0.871 60.395 61.300 -0.057 0.000 1.084 88 I CB 1.416 39.382 38.000 -0.057 0.000 1.206 88 I HN 0.182 nan 8.210 nan 0.000 0.486 89 E N 3.388 123.556 120.200 -0.054 0.000 2.333 89 E HA -0.148 4.202 4.350 0.000 0.000 0.198 89 E C 1.827 178.392 176.600 -0.060 0.000 1.007 89 E CA 1.167 57.534 56.400 -0.054 0.000 0.845 89 E CB 0.459 30.135 29.700 -0.039 0.000 0.766 89 E HN 0.730 nan 8.360 nan 0.000 0.507 90 V N 2.028 121.909 119.914 -0.055 0.000 2.248 90 V HA -0.329 3.791 4.120 0.000 0.000 0.254 90 V C 1.104 177.159 176.094 -0.065 0.000 1.050 90 V CA 2.641 64.909 62.300 -0.053 0.000 1.063 90 V CB -0.510 31.285 31.823 -0.047 0.000 0.688 90 V HN 0.444 nan 8.190 nan 0.000 0.474 91 D N 0.926 121.281 120.400 -0.075 0.000 2.598 91 D HA 0.064 4.704 4.640 0.000 0.000 0.231 91 D C 0.407 176.642 176.300 -0.107 0.000 1.127 91 D CA -0.207 53.742 54.000 -0.085 0.000 1.126 91 D CB -0.834 39.913 40.800 -0.089 0.000 1.124 91 D HN 0.718 nan 8.370 nan 0.000 0.485 92 R N 1.177 121.616 120.500 -0.102 0.000 2.537 92 R HA 0.024 4.364 4.340 0.000 0.000 0.281 92 R C 1.313 177.524 176.300 -0.148 0.000 0.988 92 R CA -0.028 56.009 56.100 -0.106 0.000 1.077 92 R CB 0.216 30.451 30.300 -0.108 0.000 0.932 92 R HN 0.046 nan 8.270 nan 0.000 0.409 93 K N 1.773 122.124 120.400 -0.082 0.000 2.117 93 K HA -0.398 3.922 4.320 0.000 0.000 0.215 93 K C 1.705 178.138 176.600 -0.278 0.000 1.053 93 K CA 2.237 58.509 56.287 -0.025 0.000 0.935 93 K CB -0.384 32.237 32.500 0.202 0.000 0.719 93 K HN 0.774 nan 8.250 nan 0.000 0.460 94 N N 1.601 119.848 118.700 -0.754 0.000 2.011 94 N HA -0.207 4.533 4.740 0.000 0.000 0.199 94 N C 1.368 176.380 175.510 -0.830 0.000 1.047 94 N CA 1.707 53.740 53.050 -1.693 0.000 0.863 94 N CB -0.301 37.216 38.487 -1.616 0.000 1.056 94 N HN 0.190 nan 8.380 nan 0.000 0.427 95 L N 0.661 121.616 121.223 -0.447 0.000 2.711 95 L HA 0.102 4.442 4.340 0.000 0.000 0.242 95 L C 1.834 178.643 176.870 -0.102 0.000 1.153 95 L CA 0.143 54.845 54.840 -0.230 0.000 0.898 95 L CB -0.319 41.648 42.059 -0.153 0.000 1.044 95 L HN 0.192 nan 8.230 nan 0.000 0.437 96 A N 0.064 122.830 122.820 -0.091 0.000 2.235 96 A HA -0.128 4.192 4.320 0.000 0.000 0.208 96 A C 1.867 179.525 177.584 0.123 0.000 1.172 96 A CA 0.798 52.904 52.037 0.116 0.000 0.786 96 A CB -0.343 18.753 19.000 0.161 0.000 0.804 96 A HN 0.569 nan 8.150 nan 0.000 0.479 97 D N 0.808 121.206 120.400 -0.005 0.000 2.389 97 D HA -0.187 4.453 4.640 0.000 0.000 0.221 97 D C 1.366 177.665 176.300 -0.002 0.000 0.974 97 D CA 0.574 54.571 54.000 -0.005 0.000 0.923 97 D CB -0.644 40.147 40.800 -0.016 0.000 0.892 97 D HN 0.532 nan 8.370 nan 0.000 0.518 98 L N 0.186 121.449 121.223 0.068 0.000 2.263 98 L HA -0.179 4.161 4.340 0.000 0.000 0.216 98 L C 2.722 179.596 176.870 0.007 0.000 1.111 98 L CA 1.102 56.005 54.840 0.106 0.000 0.773 98 L CB -0.724 41.487 42.059 0.254 0.000 0.906 98 L HN 0.080 nan 8.230 nan 0.000 0.439 99 A N -0.318 122.348 122.820 -0.257 0.000 2.131 99 A HA -0.087 4.234 4.320 0.000 0.000 0.220 99 A C 2.191 179.673 177.584 -0.169 0.000 1.158 99 A CA 1.807 53.559 52.037 -0.475 0.000 0.665 99 A CB -0.395 18.158 19.000 -0.746 0.000 0.795 99 A HN 0.293 nan 8.150 nan 0.000 0.460 100 V N -1.158 118.705 119.914 -0.085 0.000 2.788 100 V HA 0.095 4.215 4.120 0.000 0.000 0.241 100 V C 0.940 177.032 176.094 -0.004 0.000 1.083 100 V CA 0.500 62.781 62.300 -0.032 0.000 1.103 100 V CB -0.345 31.471 31.823 -0.012 0.000 0.800 100 V HN 0.400 nan 8.190 nan 0.000 0.476 101 R N 1.608 122.113 120.500 0.008 0.000 2.229 101 R HA 0.391 4.731 4.340 0.000 0.000 0.332 101 R C -0.604 175.720 176.300 0.039 0.000 0.989 101 R CA -0.312 55.801 56.100 0.022 0.000 0.842 101 R CB 0.717 31.029 30.300 0.021 0.000 1.119 101 R HN 0.251 nan 8.270 nan 0.000 0.456 102 E N 1.935 122.159 120.200 0.041 0.000 2.252 102 E HA -0.135 4.215 4.350 0.000 0.000 0.199 102 E C -1.875 174.778 176.600 0.088 0.000 1.352 102 E CA 0.183 56.616 56.400 0.055 0.000 0.682 102 E CB -1.020 28.711 29.700 0.052 0.000 1.142 102 E HN 0.569 nan 8.360 nan 0.000 0.367 103 P HA -0.227 nan 4.420 nan 0.000 0.217 103 P C 1.272 178.684 177.300 0.186 0.000 1.148 103 P CA 1.444 64.622 63.100 0.131 0.000 0.828 103 P CB 0.299 32.053 31.700 0.090 0.000 0.783 104 Q N -0.098 119.777 119.800 0.126 0.000 2.096 104 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 104 Q C 2.372 178.432 176.000 0.099 0.000 0.982 104 Q CA 1.329 57.197 55.803 0.108 0.000 0.850 104 Q CB -1.586 27.193 28.738 0.069 0.000 0.901 104 Q HN 0.093 nan 8.270 nan 0.000 0.422 105 V N 0.363 120.336 119.914 0.098 0.000 2.282 105 V HA -0.276 3.844 4.120 0.000 0.000 0.249 105 V C 1.882 178.030 176.094 0.090 0.000 1.057 105 V CA 1.985 64.332 62.300 0.078 0.000 1.032 105 V CB -0.628 31.243 31.823 0.080 0.000 0.645 105 V HN 0.325 nan 8.190 nan 0.000 0.447 106 F N 1.052 121.006 119.950 0.007 0.000 2.126 106 F HA -0.190 4.337 4.527 0.000 0.000 0.299 106 F C 2.280 178.003 175.800 -0.128 0.000 1.096 106 F CA 1.425 59.418 58.000 -0.012 0.000 1.255 106 F CB -0.529 38.487 39.000 0.027 0.000 0.997 106 F HN 0.081 nan 8.300 nan 0.000 0.479 107 A N 0.118 122.975 122.820 0.062 0.000 1.859 107 A HA -0.263 4.057 4.320 0.000 0.000 0.217 107 A C 2.197 179.676 177.584 -0.175 0.000 1.198 107 A CA 2.059 54.040 52.037 -0.093 0.000 0.629 107 A CB -1.108 17.981 19.000 0.148 0.000 0.830 107 A HN 0.512 nan 8.150 nan 0.000 0.446 108 E N -0.465 119.685 120.200 -0.084 0.000 2.118 108 E HA -0.189 4.161 4.350 0.000 0.000 0.195 108 E C 2.027 178.541 176.600 -0.143 0.000 0.992 108 E CA 1.209 57.557 56.400 -0.088 0.000 0.804 108 E CB -0.316 29.359 29.700 -0.042 0.000 0.741 108 E HN 0.644 nan 8.360 nan 0.000 0.458 109 L N 0.345 121.455 121.223 -0.188 0.000 2.042 109 L HA -0.210 4.130 4.340 0.000 0.000 0.210 109 L C 2.504 179.189 176.870 -0.308 0.000 1.076 109 L CA 0.801 55.515 54.840 -0.209 0.000 0.749 109 L CB -0.412 41.512 42.059 -0.226 0.000 0.893 109 L HN 0.044 nan 8.230 nan 0.000 0.432 110 V N -0.478 119.112 119.914 -0.538 0.000 2.295 110 V HA -0.239 3.881 4.120 0.000 0.000 0.246 110 V C 2.540 178.427 176.094 -0.346 0.000 1.049 110 V CA 1.644 63.553 62.300 -0.653 0.000 1.024 110 V CB -0.501 30.837 31.823 -0.809 0.000 0.648 110 V HN 0.437 nan 8.190 nan 0.000 0.447 111 E N 0.071 120.129 120.200 -0.236 0.000 2.038 111 E HA -0.224 4.126 4.350 0.000 0.000 0.195 111 E C 2.409 178.943 176.600 -0.109 0.000 1.000 111 E CA 1.060 57.381 56.400 -0.131 0.000 0.803 111 E CB -0.447 29.203 29.700 -0.084 0.000 0.750 111 E HN 0.411 nan 8.360 nan 0.000 0.448 112 R N 0.422 120.857 120.500 -0.109 0.000 2.117 112 R HA -0.097 4.243 4.340 0.000 0.000 0.243 112 R C 2.208 178.463 176.300 -0.074 0.000 1.143 112 R CA 1.279 57.332 56.100 -0.079 0.000 0.968 112 R CB -0.776 29.481 30.300 -0.072 0.000 0.863 112 R HN 0.205 nan 8.270 nan 0.000 0.444 113 A N 1.429 124.191 122.820 -0.096 0.000 1.930 113 A HA -0.126 4.194 4.320 0.000 0.000 0.217 113 A C 2.045 179.593 177.584 -0.061 0.000 1.175 113 A CA 1.104 53.102 52.037 -0.064 0.000 0.627 113 A CB -0.178 18.785 19.000 -0.062 0.000 0.815 113 A HN 0.123 nan 8.150 nan 0.000 0.443 114 K N 0.004 120.352 120.400 -0.087 0.000 1.991 114 K HA -0.134 4.186 4.320 0.000 0.000 0.212 114 K C 2.176 178.757 176.600 -0.032 0.000 1.049 114 K CA 1.561 57.814 56.287 -0.056 0.000 0.932 114 K CB -0.708 31.754 32.500 -0.062 0.000 0.717 114 K HN 0.439 nan 8.250 nan 0.000 0.441 115 A N 1.177 123.975 122.820 -0.037 0.000 2.119 115 A HA 0.112 4.432 4.320 0.000 0.000 0.216 115 A C 2.321 179.890 177.584 -0.026 0.000 1.152 115 A CA 1.331 53.352 52.037 -0.026 0.000 0.708 115 A CB -0.355 18.628 19.000 -0.028 0.000 0.805 115 A HN 0.308 nan 8.150 nan 0.000 0.460 116 A N -0.738 122.061 122.820 -0.035 0.000 1.851 116 A HA -0.235 4.085 4.320 0.000 0.000 0.216 116 A C 2.201 179.765 177.584 -0.034 0.000 1.195 116 A CA 1.825 53.836 52.037 -0.044 0.000 0.622 116 A CB -0.588 18.376 19.000 -0.061 0.000 0.831 116 A HN 0.436 nan 8.150 nan 0.000 0.444 117 Q N -0.340 119.454 119.800 -0.009 0.000 2.030 117 Q HA 0.102 4.442 4.340 0.000 0.000 0.204 117 Q C 0.933 176.952 176.000 0.032 0.000 0.986 117 Q CA 1.732 57.559 55.803 0.040 0.000 0.843 117 Q CB -0.469 28.329 28.738 0.100 0.000 0.904 117 Q HN 0.786 nan 8.270 nan 0.000 0.420 118 G N 0.000 108.810 108.800 0.017 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.106 45.100 0.011 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925