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 3b79_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKDPLLNSL IYVSRYYGLA NSPEALVNGL PLSDGKLTPF LLPRAAERAG DATA SEQUENCE LVAKENRAEL EKISSLILPA ILVLKGGDSC VLNSINXETR EAEVTTLESG DATA SEQUENCE XVPISIPLED LLEQYTGRYF LVKKQ 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.592 177.584 0.013 0.000 1.274 0 A CA 0.000 52.044 52.037 0.012 0.000 0.836 0 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 D N 1.696 122.105 120.400 0.015 0.000 2.441 3 D HA 0.195 4.830 4.640 -0.008 0.000 0.231 3 D C -1.970 174.338 176.300 0.015 0.000 1.073 3 D CA -2.258 51.751 54.000 0.015 0.000 0.850 3 D CB 1.794 42.602 40.800 0.013 0.000 1.062 3 D HN -0.166 nan 8.370 nan 0.000 0.524 4 P HA -0.054 nan 4.420 nan 0.000 0.217 4 P C 1.870 179.177 177.300 0.012 0.000 1.150 4 P CA 0.564 63.673 63.100 0.016 0.000 0.832 4 P CB 0.631 32.343 31.700 0.020 0.000 0.787 5 L N -1.410 119.815 121.223 0.004 0.000 2.093 5 L HA -0.137 4.198 4.340 -0.008 0.000 0.208 5 L C 2.447 179.303 176.870 -0.024 0.000 1.085 5 L CA 0.868 55.695 54.840 -0.022 0.000 0.755 5 L CB -0.860 41.170 42.059 -0.048 0.000 0.904 5 L HN -0.028 nan 8.230 nan 0.000 0.435 6 L N 0.119 121.336 121.223 -0.010 0.000 2.046 6 L HA -0.237 4.098 4.340 -0.008 0.000 0.208 6 L C 2.242 179.124 176.870 0.019 0.000 1.077 6 L CA 1.740 56.579 54.840 -0.001 0.000 0.747 6 L CB -0.959 41.103 42.059 0.004 0.000 0.896 6 L HN 0.294 nan 8.230 nan 0.000 0.432 7 N N -1.018 117.698 118.700 0.026 0.000 2.069 7 N HA -0.196 4.539 4.740 -0.008 0.000 0.191 7 N C 1.721 177.274 175.510 0.072 0.000 1.031 7 N CA 1.724 54.801 53.050 0.046 0.000 0.852 7 N CB 0.084 38.592 38.487 0.035 0.000 1.018 7 N HN 0.432 nan 8.380 nan 0.000 0.423 8 S N 1.044 116.774 115.700 0.049 0.000 2.368 8 S HA -0.118 4.347 4.470 -0.008 0.000 0.225 8 S C 1.890 176.552 174.600 0.103 0.000 1.030 8 S CA 0.627 58.867 58.200 0.067 0.000 0.999 8 S CB -0.309 62.910 63.200 0.031 0.000 0.844 8 S HN 0.297 nan 8.310 nan 0.000 0.459 9 L N 1.817 123.070 121.223 0.049 0.000 2.056 9 L HA 0.127 4.462 4.340 -0.008 0.000 0.207 9 L C 1.946 178.860 176.870 0.075 0.000 1.078 9 L CA 1.389 56.255 54.840 0.043 0.000 0.749 9 L CB -0.491 41.560 42.059 -0.014 0.000 0.901 9 L HN 0.357 nan 8.230 nan 0.000 0.433 10 I N -1.745 118.867 120.570 0.071 0.000 2.394 10 I HA -0.300 3.865 4.170 -0.008 0.000 0.251 10 I C 2.389 178.552 176.117 0.075 0.000 1.136 10 I CA 1.167 62.505 61.300 0.063 0.000 1.425 10 I CB -0.139 37.890 38.000 0.048 0.000 1.079 10 I HN 0.447 nan 8.210 nan 0.000 0.425 11 Y N 1.044 121.363 120.300 0.032 0.000 2.145 11 Y HA -0.242 4.303 4.550 -0.008 0.000 0.286 11 Y C 2.271 178.211 175.900 0.068 0.000 1.145 11 Y CA 2.334 60.458 58.100 0.039 0.000 1.148 11 Y CB -0.454 38.014 38.460 0.013 0.000 0.981 11 Y HN 0.001 nan 8.280 nan 0.000 0.507 12 V N -0.573 119.441 119.914 0.167 0.000 2.427 12 V HA -0.280 3.835 4.120 -0.008 0.000 0.248 12 V C 2.388 178.583 176.094 0.167 0.000 1.051 12 V CA 1.921 64.313 62.300 0.154 0.000 1.048 12 V CB -0.915 31.053 31.823 0.242 0.000 0.666 12 V HN 0.405 nan 8.190 nan 0.000 0.456 13 S N 0.035 115.807 115.700 0.120 0.000 2.359 13 S HA -0.240 4.225 4.470 -0.008 0.000 0.224 13 S C 2.080 176.704 174.600 0.041 0.000 1.035 13 S CA 1.768 60.033 58.200 0.108 0.000 1.018 13 S CB -0.326 62.908 63.200 0.058 0.000 0.876 13 S HN 0.575 nan 8.310 nan 0.000 0.448 14 R N -0.757 119.701 120.500 -0.070 0.000 2.193 14 R HA 0.055 4.391 4.340 -0.008 0.000 0.213 14 R C 1.972 178.147 176.300 -0.209 0.000 1.055 14 R CA 0.661 56.685 56.100 -0.126 0.000 0.995 14 R CB -0.272 29.944 30.300 -0.141 0.000 0.893 14 R HN 0.443 nan 8.270 nan 0.000 0.459 15 Y N -0.318 119.708 120.300 -0.457 0.000 2.352 15 Y HA -0.185 4.360 4.550 -0.009 0.000 0.292 15 Y C 0.743 176.321 175.900 -0.537 0.000 1.136 15 Y CA 1.314 59.081 58.100 -0.555 0.000 1.227 15 Y CB 0.219 38.273 38.460 -0.677 0.000 0.991 15 Y HN -0.014 nan 8.280 nan 0.000 0.545 16 Y N -0.164 120.133 120.300 -0.005 0.000 2.532 16 Y HA 0.306 4.851 4.550 -0.007 0.000 0.283 16 Y C 1.650 177.513 175.900 -0.061 0.000 1.181 16 Y CA -0.113 57.971 58.100 -0.027 0.000 1.256 16 Y CB 0.080 38.563 38.460 0.040 0.000 1.112 16 Y HN 0.159 nan 8.280 nan 0.000 0.521 17 G N 0.829 109.617 108.800 -0.020 0.000 2.203 17 G HA2 -0.305 3.651 3.960 -0.008 0.000 0.263 17 G HA3 -0.305 3.651 3.960 -0.008 0.000 0.263 17 G C -0.151 174.756 174.900 0.010 0.000 1.012 17 G CA 0.088 45.172 45.100 -0.027 0.000 0.749 17 G HN 0.331 nan 8.290 nan 0.000 0.512 18 L N 0.383 121.628 121.223 0.037 0.000 2.272 18 L HA 0.676 5.011 4.340 -0.008 0.000 0.289 18 L C 0.808 177.687 176.870 0.016 0.000 1.032 18 L CA -0.482 54.379 54.840 0.035 0.000 0.810 18 L CB 1.788 43.882 42.059 0.058 0.000 1.205 18 L HN 0.257 nan 8.230 nan 0.000 0.422 19 A N 4.624 127.448 122.820 0.007 0.000 2.302 19 A HA 0.561 4.877 4.320 -0.008 0.000 0.295 19 A C -0.401 177.186 177.584 0.006 0.000 1.235 19 A CA -0.428 51.611 52.037 0.002 0.000 0.876 19 A CB -0.089 18.910 19.000 -0.001 0.000 1.133 19 A HN 0.772 nan 8.150 nan 0.000 0.533 20 N N 1.326 120.030 118.700 0.007 0.000 2.425 20 N HA 0.253 4.988 4.740 -0.008 0.000 0.289 20 N C -0.751 174.764 175.510 0.008 0.000 1.074 20 N CA -0.306 52.749 53.050 0.009 0.000 0.905 20 N CB 2.246 40.740 38.487 0.013 0.000 1.586 20 N HN 0.689 nan 8.380 nan 0.000 0.490 21 S N 1.356 117.060 115.700 0.007 0.000 2.576 21 S HA 0.253 4.718 4.470 -0.008 0.000 0.276 21 S C -1.693 172.913 174.600 0.009 0.000 1.339 21 S CA -0.673 57.531 58.200 0.008 0.000 1.039 21 S CB 1.377 64.581 63.200 0.006 0.000 0.902 21 S HN 0.298 nan 8.310 nan 0.000 0.516 22 P HA -0.168 nan 4.420 nan 0.000 0.218 22 P C 0.892 178.197 177.300 0.008 0.000 1.146 22 P CA 1.431 64.538 63.100 0.011 0.000 0.820 22 P CB -0.008 31.699 31.700 0.013 0.000 0.778 23 E N -0.326 119.878 120.200 0.007 0.000 2.047 23 E HA -0.113 4.232 4.350 -0.008 0.000 0.191 23 E C 2.205 178.808 176.600 0.005 0.000 0.987 23 E CA 1.415 57.819 56.400 0.006 0.000 0.799 23 E CB -1.180 28.523 29.700 0.006 0.000 0.752 23 E HN 0.143 nan 8.360 nan 0.000 0.449 24 A N 1.072 123.895 122.820 0.005 0.000 1.940 24 A HA -0.167 4.148 4.320 -0.008 0.000 0.219 24 A C 2.170 179.756 177.584 0.004 0.000 1.176 24 A CA 1.227 53.267 52.037 0.005 0.000 0.631 24 A CB -0.707 18.296 19.000 0.005 0.000 0.814 24 A HN 0.193 nan 8.150 nan 0.000 0.446 25 L N -0.255 120.971 121.223 0.004 0.000 2.217 25 L HA -0.082 4.254 4.340 -0.008 0.000 0.211 25 L C 2.121 178.991 176.870 0.000 0.000 1.107 25 L CA 1.325 56.166 54.840 0.002 0.000 0.783 25 L CB -0.388 41.672 42.059 0.002 0.000 0.919 25 L HN 0.462 nan 8.230 nan 0.000 0.442 26 V N -4.939 114.976 119.914 0.003 0.000 3.621 26 V HA 0.120 4.235 4.120 -0.008 0.000 0.285 26 V C 0.924 177.021 176.094 0.005 0.000 1.346 26 V CA -0.409 61.894 62.300 0.003 0.000 1.104 26 V CB -0.738 31.088 31.823 0.005 0.000 0.913 26 V HN 0.335 nan 8.190 nan 0.000 0.432 27 N N 1.839 120.542 118.700 0.004 0.000 2.411 27 N HA 0.218 4.953 4.740 -0.008 0.000 0.265 27 N C 1.312 176.825 175.510 0.005 0.000 1.266 27 N CA 1.136 54.189 53.050 0.005 0.000 0.889 27 N CB 0.451 38.940 38.487 0.004 0.000 1.069 27 N HN 0.724 nan 8.380 nan 0.000 0.476 28 G N 2.923 111.726 108.800 0.005 0.000 2.162 28 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.260 28 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.260 28 G C 0.010 174.914 174.900 0.007 0.000 0.976 28 G CA 0.096 45.200 45.100 0.005 0.000 0.655 28 G HN 0.517 nan 8.290 nan 0.000 0.533 29 L N 1.349 122.577 121.223 0.008 0.000 2.325 29 L HA 0.477 4.812 4.340 -0.008 0.000 0.279 29 L C -1.651 175.226 176.870 0.011 0.000 1.054 29 L CA -2.154 52.692 54.840 0.011 0.000 0.804 29 L CB 1.586 43.653 42.059 0.014 0.000 1.200 29 L HN -0.071 nan 8.230 nan 0.000 0.436 30 P HA 0.229 nan 4.420 nan 0.000 0.256 30 P C -0.485 176.822 177.300 0.011 0.000 1.689 30 P CA -0.260 62.844 63.100 0.007 0.000 1.124 30 P CB 0.103 31.803 31.700 0.000 0.000 1.766 31 L N 1.168 122.399 121.223 0.013 0.000 2.467 31 L HA 0.159 4.494 4.340 -0.008 0.000 0.270 31 L C 0.953 177.833 176.870 0.016 0.000 1.205 31 L CA 0.146 54.997 54.840 0.018 0.000 0.828 31 L CB 0.057 42.125 42.059 0.015 0.000 1.101 31 L HN 0.239 nan 8.230 nan 0.000 0.479 32 S N 0.994 116.708 115.700 0.024 0.000 2.422 32 S HA 0.149 4.615 4.470 -0.008 0.000 0.308 32 S C -0.256 174.356 174.600 0.020 0.000 1.097 32 S CA -0.470 57.743 58.200 0.020 0.000 1.099 32 S CB 0.737 63.957 63.200 0.032 0.000 0.976 32 S HN 0.696 nan 8.310 nan 0.000 0.471 33 D N 2.244 122.652 120.400 0.014 0.000 2.751 33 D HA -0.180 4.455 4.640 -0.008 0.000 0.233 33 D C 1.065 177.373 176.300 0.014 0.000 1.149 33 D CA 1.569 55.577 54.000 0.013 0.000 0.682 33 D CB -1.252 39.557 40.800 0.015 0.000 1.068 33 D HN 1.183 nan 8.370 nan 0.000 0.429 34 G N -0.518 108.290 108.800 0.013 0.000 2.155 34 G HA2 -0.353 3.602 3.960 -0.008 0.000 0.257 34 G HA3 -0.353 3.602 3.960 -0.008 0.000 0.257 34 G C 0.235 175.144 174.900 0.015 0.000 0.983 34 G CA 0.943 46.050 45.100 0.012 0.000 0.676 34 G HN 0.498 nan 8.290 nan 0.000 0.528 35 K N -0.609 119.802 120.400 0.019 0.000 2.385 35 K HA 0.664 4.979 4.320 -0.008 0.000 0.248 35 K C 0.501 177.117 176.600 0.027 0.000 0.955 35 K CA -1.073 55.227 56.287 0.021 0.000 0.816 35 K CB 1.955 34.470 32.500 0.025 0.000 1.250 35 K HN 0.087 nan 8.250 nan 0.000 0.434 36 L N 1.636 122.870 121.223 0.019 0.000 2.467 36 L HA 0.140 4.475 4.340 -0.008 0.000 0.270 36 L C 0.776 177.671 176.870 0.041 0.000 1.205 36 L CA 0.444 55.296 54.840 0.020 0.000 0.828 36 L CB 0.494 42.546 42.059 -0.011 0.000 1.101 36 L HN 0.845 nan 8.230 nan 0.000 0.479 37 T N -1.848 112.749 114.554 0.073 0.000 2.907 37 T HA 0.407 4.752 4.350 -0.008 0.000 0.290 37 T C -2.280 172.465 174.700 0.075 0.000 1.066 37 T CA -1.847 60.326 62.100 0.122 0.000 1.012 37 T CB 1.902 70.933 68.868 0.272 0.000 1.184 37 T HN 0.222 nan 8.240 nan 0.000 0.522 38 P HA 0.030 nan 4.420 nan 0.000 0.219 38 P C 0.960 178.245 177.300 -0.025 0.000 1.146 38 P CA 0.961 64.076 63.100 0.024 0.000 0.808 38 P CB -0.232 31.447 31.700 -0.036 0.000 0.779 39 F N -1.470 118.543 119.950 0.105 0.000 2.293 39 F HA -0.054 4.469 4.527 -0.007 0.000 0.300 39 F C 1.955 177.785 175.800 0.050 0.000 1.086 39 F CA 0.994 59.040 58.000 0.078 0.000 1.375 39 F CB -0.927 38.100 39.000 0.045 0.000 1.045 39 F HN -0.152 nan 8.300 nan 0.000 0.516 40 L N -1.058 120.279 121.223 0.190 0.000 2.554 40 L HA 0.073 4.409 4.340 -0.008 0.000 0.225 40 L C 2.136 179.008 176.870 0.003 0.000 1.104 40 L CA 0.046 54.942 54.840 0.092 0.000 0.866 40 L CB -0.262 41.843 42.059 0.075 0.000 1.047 40 L HN 0.164 nan 8.230 nan 0.000 0.468 41 L N 1.218 122.394 121.223 -0.078 0.000 2.012 41 L HA -0.149 4.186 4.340 -0.008 0.000 0.210 41 L C -0.356 176.424 176.870 -0.150 0.000 1.073 41 L CA 1.916 56.609 54.840 -0.245 0.000 0.748 41 L CB -0.835 40.796 42.059 -0.713 0.000 0.891 41 L HN 0.164 nan 8.230 nan 0.000 0.431 42 P HA -0.166 nan 4.420 nan 0.000 0.215 42 P C 1.255 178.559 177.300 0.006 0.000 1.153 42 P CA 1.547 64.657 63.100 0.017 0.000 0.853 42 P CB -0.052 31.698 31.700 0.082 0.000 0.788 43 R N -0.753 119.755 120.500 0.012 0.000 2.090 43 R HA 0.022 4.358 4.340 -0.008 0.000 0.228 43 R C 2.277 178.576 176.300 -0.002 0.000 1.110 43 R CA 1.282 57.389 56.100 0.011 0.000 0.973 43 R CB -0.858 29.454 30.300 0.021 0.000 0.869 43 R HN 0.127 nan 8.270 nan 0.000 0.440 44 A N 1.155 123.965 122.820 -0.016 0.000 1.902 44 A HA -0.123 4.192 4.320 -0.008 0.000 0.217 44 A C 2.339 179.910 177.584 -0.022 0.000 1.181 44 A CA 1.685 53.709 52.037 -0.022 0.000 0.623 44 A CB -0.636 18.343 19.000 -0.036 0.000 0.818 44 A HN 0.391 nan 8.150 nan 0.000 0.443 45 A N -0.524 122.276 122.820 -0.035 0.000 1.902 45 A HA -0.153 4.162 4.320 -0.008 0.000 0.217 45 A C 1.917 179.496 177.584 -0.008 0.000 1.181 45 A CA 1.872 53.896 52.037 -0.022 0.000 0.623 45 A CB -0.445 18.538 19.000 -0.028 0.000 0.818 45 A HN 0.399 nan 8.150 nan 0.000 0.443 46 E N 0.035 120.232 120.200 -0.005 0.000 2.153 46 E HA -0.144 4.201 4.350 -0.008 0.000 0.194 46 E C 2.098 178.697 176.600 -0.001 0.000 0.988 46 E CA 0.970 57.368 56.400 -0.002 0.000 0.811 46 E CB -0.343 29.358 29.700 0.003 0.000 0.746 46 E HN 0.640 nan 8.360 nan 0.000 0.466 47 R N -0.025 120.475 120.500 -0.001 0.000 2.189 47 R HA 0.039 4.374 4.340 -0.008 0.000 0.223 47 R C 1.992 178.294 176.300 0.003 0.000 1.092 47 R CA 0.979 57.079 56.100 0.001 0.000 0.989 47 R CB -0.072 30.229 30.300 0.001 0.000 0.876 47 R HN 0.063 nan 8.270 nan 0.000 0.457 48 A N -0.154 122.668 122.820 0.003 0.000 2.169 48 A HA 0.212 4.527 4.320 -0.008 0.000 0.212 48 A C 1.406 178.995 177.584 0.009 0.000 1.153 48 A CA 0.802 52.845 52.037 0.010 0.000 0.756 48 A CB 0.032 19.042 19.000 0.017 0.000 0.813 48 A HN 0.397 nan 8.150 nan 0.000 0.471 49 G N -1.477 107.322 108.800 -0.000 0.000 2.130 49 G HA2 -0.165 3.790 3.960 -0.008 0.000 0.216 49 G HA3 -0.165 3.790 3.960 -0.008 0.000 0.216 49 G C -0.071 174.814 174.900 -0.025 0.000 0.999 49 G CA 0.318 45.413 45.100 -0.009 0.000 0.686 49 G HN 0.430 nan 8.290 nan 0.000 0.515 50 L N -0.818 120.392 121.223 -0.022 0.000 2.286 50 L HA 0.864 5.199 4.340 -0.008 0.000 0.265 50 L C 0.188 177.043 176.870 -0.025 0.000 1.012 50 L CA -1.578 53.238 54.840 -0.040 0.000 0.818 50 L CB 2.188 44.238 42.059 -0.015 0.000 1.337 50 L HN -0.076 nan 8.230 nan 0.000 0.438 51 V N 0.684 120.582 119.914 -0.026 0.000 2.487 51 V HA 0.753 4.868 4.120 -0.008 0.000 0.298 51 V C -0.333 175.779 176.094 0.030 0.000 1.028 51 V CA -0.527 61.774 62.300 0.001 0.000 0.860 51 V CB 1.481 33.301 31.823 -0.004 0.000 0.991 51 V HN 0.796 nan 8.190 nan 0.000 0.427 52 A N 4.621 127.476 122.820 0.059 0.000 2.343 52 A HA 0.881 5.196 4.320 -0.008 0.000 0.316 52 A C -0.655 177.058 177.584 0.216 0.000 1.104 52 A CA -0.735 51.383 52.037 0.136 0.000 0.768 52 A CB 1.533 20.573 19.000 0.066 0.000 1.213 52 A HN 0.774 nan 8.150 nan 0.000 0.456 53 K N 2.197 122.733 120.400 0.228 0.000 2.507 53 K HA 0.368 4.683 4.320 -0.008 0.000 0.251 53 K C -0.888 175.592 176.600 -0.200 0.000 0.943 53 K CA -0.314 56.015 56.287 0.070 0.000 0.794 53 K CB 1.686 34.178 32.500 -0.014 0.000 1.188 53 K HN 0.825 nan 8.250 nan 0.000 0.428 54 E N 2.993 122.889 120.200 -0.506 0.000 2.313 54 E HA 0.161 4.506 4.350 -0.008 0.000 0.276 54 E C -1.049 175.149 176.600 -0.671 0.000 1.031 54 E CA -0.142 55.617 56.400 -1.068 0.000 0.857 54 E CB 0.805 29.818 29.700 -1.144 0.000 1.040 54 E HN 0.580 nan 8.360 nan 0.000 0.408 55 N N 1.997 120.203 118.700 -0.823 0.000 2.455 55 N HA 0.397 5.132 4.740 -0.008 0.000 0.278 55 N C -1.313 173.946 175.510 -0.418 0.000 1.291 55 N CA -0.865 51.833 53.050 -0.586 0.000 0.780 55 N CB 1.627 39.747 38.487 -0.612 0.000 1.520 55 N HN 0.250 nan 8.380 nan 0.000 0.486 56 R N 0.858 121.274 120.500 -0.139 0.000 2.393 56 R HA 0.830 5.165 4.340 -0.008 0.000 0.310 56 R C -1.227 175.183 176.300 0.183 0.000 0.968 56 R CA -0.654 55.454 56.100 0.013 0.000 0.867 56 R CB 1.595 31.878 30.300 -0.030 0.000 1.124 56 R HN 0.602 nan 8.270 nan 0.000 0.450 57 A N 1.963 124.960 122.820 0.295 0.000 2.594 57 A HA 0.218 4.533 4.320 -0.008 0.000 0.296 57 A C -1.030 176.699 177.584 0.242 0.000 1.061 57 A CA -0.794 51.382 52.037 0.232 0.000 0.689 57 A CB 1.549 20.679 19.000 0.217 0.000 1.280 57 A HN 0.671 nan 8.150 nan 0.000 0.406 58 E N 0.605 120.896 120.200 0.152 0.000 2.418 58 E HA 0.053 4.398 4.350 -0.008 0.000 0.261 58 E C 0.730 177.401 176.600 0.118 0.000 1.070 58 E CA -0.258 56.244 56.400 0.170 0.000 0.931 58 E CB 0.670 30.417 29.700 0.078 0.000 0.954 58 E HN 0.706 nan 8.360 nan 0.000 0.439 59 L N 4.329 125.613 121.223 0.102 0.000 2.012 59 L HA -0.199 4.136 4.340 -0.008 0.000 0.210 59 L C 1.728 178.493 176.870 -0.174 0.000 1.073 59 L CA 2.004 56.706 54.840 -0.230 0.000 0.748 59 L CB -0.254 41.641 42.059 -0.273 0.000 0.891 59 L HN 0.632 nan 8.230 nan 0.000 0.431 60 E N -1.022 119.128 120.200 -0.084 0.000 2.511 60 E HA -0.085 4.260 4.350 -0.008 0.000 0.196 60 E C 1.164 177.724 176.600 -0.066 0.000 1.066 60 E CA 0.034 56.389 56.400 -0.075 0.000 0.871 60 E CB 0.137 29.812 29.700 -0.043 0.000 0.863 60 E HN 0.369 nan 8.360 nan 0.000 0.520 61 K N 0.214 120.576 120.400 -0.064 0.000 2.367 61 K HA 0.176 4.491 4.320 -0.008 0.000 0.194 61 K C 0.568 177.111 176.600 -0.095 0.000 1.027 61 K CA 0.031 56.286 56.287 -0.053 0.000 1.075 61 K CB 0.609 33.100 32.500 -0.015 0.000 0.845 61 K HN 0.146 nan 8.250 nan 0.000 0.529 62 I N 2.351 122.816 120.570 -0.174 0.000 2.471 62 I HA -0.022 4.143 4.170 -0.008 0.000 0.286 62 I C 0.215 176.232 176.117 -0.167 0.000 1.079 62 I CA 0.087 61.227 61.300 -0.266 0.000 1.398 62 I CB 0.702 38.424 38.000 -0.463 0.000 1.403 62 I HN -0.139 nan 8.210 nan 0.000 0.530 63 S N 3.997 119.627 115.700 -0.118 0.000 2.565 63 S HA 0.080 4.545 4.470 -0.008 0.000 0.274 63 S C 1.260 175.819 174.600 -0.067 0.000 1.309 63 S CA -0.637 57.521 58.200 -0.070 0.000 1.043 63 S CB 1.544 64.724 63.200 -0.033 0.000 0.939 63 S HN 0.693 nan 8.310 nan 0.000 0.504 64 S N 2.329 117.997 115.700 -0.053 0.000 2.419 64 S HA -0.093 4.372 4.470 -0.008 0.000 0.235 64 S C 1.711 176.303 174.600 -0.014 0.000 1.019 64 S CA 0.908 59.083 58.200 -0.041 0.000 0.982 64 S CB -0.385 62.796 63.200 -0.031 0.000 0.789 64 S HN 0.578 nan 8.310 nan 0.000 0.490 65 L N 1.075 122.297 121.223 -0.002 0.000 2.191 65 L HA -0.069 4.267 4.340 -0.008 0.000 0.212 65 L C 2.064 178.958 176.870 0.041 0.000 1.103 65 L CA 1.024 55.878 54.840 0.023 0.000 0.769 65 L CB -0.555 41.518 42.059 0.024 0.000 0.908 65 L HN 0.473 nan 8.230 nan 0.000 0.438 66 I N -3.373 117.214 120.570 0.028 0.000 3.793 66 I HA 0.088 4.253 4.170 -0.008 0.000 0.315 66 I C 0.725 176.880 176.117 0.064 0.000 1.275 66 I CA -0.114 61.222 61.300 0.061 0.000 1.214 66 I CB 0.028 38.070 38.000 0.071 0.000 1.018 66 I HN -0.082 nan 8.210 nan 0.000 0.439 67 L N 3.230 124.463 121.223 0.017 0.000 2.452 67 L HA 0.359 4.694 4.340 -0.008 0.000 0.267 67 L C -1.892 174.954 176.870 -0.039 0.000 1.188 67 L CA -1.763 53.064 54.840 -0.023 0.000 0.821 67 L CB -0.067 41.953 42.059 -0.066 0.000 1.102 67 L HN 0.035 nan 8.230 nan 0.000 0.470 68 P HA 0.269 nan 4.420 nan 0.000 0.279 68 P C -1.163 176.150 177.300 0.022 0.000 1.239 68 P CA -0.337 62.688 63.100 -0.125 0.000 0.789 68 P CB 1.494 33.059 31.700 -0.225 0.000 0.933 69 A N 3.396 126.232 122.820 0.026 0.000 2.350 69 A HA 0.719 5.034 4.320 -0.008 0.000 0.318 69 A C -0.338 177.326 177.584 0.133 0.000 1.132 69 A CA -0.986 51.127 52.037 0.127 0.000 0.811 69 A CB 0.945 20.016 19.000 0.119 0.000 1.313 69 A HN 0.496 nan 8.150 nan 0.000 0.454 70 I N 1.662 122.373 120.570 0.236 0.000 2.330 70 I HA 0.258 4.423 4.170 -0.008 0.000 0.289 70 I C -0.730 175.569 176.117 0.303 0.000 1.001 70 I CA -0.129 61.297 61.300 0.211 0.000 1.193 70 I CB 1.094 39.197 38.000 0.171 0.000 1.345 70 I HN 0.443 nan 8.210 nan 0.000 0.461 71 L N 6.733 128.085 121.223 0.216 0.000 2.312 71 L HA 0.438 4.773 4.340 -0.008 0.000 0.281 71 L C -0.201 176.839 176.870 0.284 0.000 1.070 71 L CA -0.910 54.107 54.840 0.295 0.000 0.805 71 L CB 1.566 43.733 42.059 0.181 0.000 1.174 71 L HN 0.274 nan 8.230 nan 0.000 0.434 72 V N 4.917 125.017 119.914 0.310 0.000 2.461 72 V HA 0.321 4.436 4.120 -0.008 0.000 0.275 72 V C 0.366 176.547 176.094 0.145 0.000 1.047 72 V CA -0.218 62.193 62.300 0.186 0.000 0.955 72 V CB 1.243 33.136 31.823 0.117 0.000 0.988 72 V HN 0.500 nan 8.190 nan 0.000 0.471 73 L N 4.071 125.360 121.223 0.111 0.000 2.313 73 L HA 0.569 4.904 4.340 -0.008 0.000 0.268 73 L C 0.377 177.272 176.870 0.042 0.000 1.010 73 L CA -1.100 53.794 54.840 0.091 0.000 0.814 73 L CB 1.560 43.673 42.059 0.090 0.000 1.304 73 L HN 0.487 nan 8.230 nan 0.000 0.441 74 K N 0.438 120.855 120.400 0.028 0.000 2.469 74 K HA 0.203 4.518 4.320 -0.008 0.000 0.274 74 K C 0.829 177.442 176.600 0.022 0.000 0.983 74 K CA 0.878 57.173 56.287 0.014 0.000 0.974 74 K CB 0.186 32.692 32.500 0.011 0.000 0.913 74 K HN 0.896 nan 8.250 nan 0.000 0.493 75 G N 1.030 109.841 108.800 0.019 0.000 2.147 75 G HA2 -0.224 3.732 3.960 -0.008 0.000 0.244 75 G HA3 -0.224 3.732 3.960 -0.008 0.000 0.244 75 G C 0.693 175.609 174.900 0.028 0.000 1.005 75 G CA 0.535 45.649 45.100 0.022 0.000 0.713 75 G HN 1.168 nan 8.290 nan 0.000 0.515 76 G N -1.400 107.420 108.800 0.034 0.000 2.143 76 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.248 76 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.248 76 G C 0.119 175.043 174.900 0.041 0.000 0.991 76 G CA 0.796 45.921 45.100 0.041 0.000 0.689 76 G HN 0.816 nan 8.290 nan 0.000 0.522 77 D N 0.114 120.538 120.400 0.040 0.000 2.432 77 D HA 0.740 5.375 4.640 -0.008 0.000 0.258 77 D C 0.731 177.064 176.300 0.055 0.000 1.146 77 D CA 0.732 54.756 54.000 0.040 0.000 1.015 77 D CB 1.575 42.397 40.800 0.035 0.000 1.107 77 D HN 0.803 nan 8.370 nan 0.000 0.529 78 S N -1.500 114.230 115.700 0.051 0.000 2.587 78 S HA 0.682 5.147 4.470 -0.008 0.000 0.269 78 S C -0.739 173.886 174.600 0.042 0.000 1.154 78 S CA -0.946 57.294 58.200 0.066 0.000 0.824 78 S CB 0.811 64.049 63.200 0.064 0.000 1.118 78 S HN 0.826 nan 8.310 nan 0.000 0.462 79 C N -0.093 119.233 119.300 0.044 0.000 3.318 79 C HA 0.887 5.343 4.460 -0.008 0.000 0.322 79 C C -0.621 174.361 174.990 -0.014 0.000 1.398 79 C CA -0.766 58.250 59.018 -0.003 0.000 1.339 79 C CB 0.486 28.211 27.740 -0.025 0.000 1.668 79 C HN 0.929 nan 8.230 nan 0.000 0.462 80 V N 1.860 121.724 119.914 -0.083 0.000 2.546 80 V HA 0.428 4.543 4.120 -0.008 0.000 0.284 80 V C 0.020 176.030 176.094 -0.139 0.000 1.050 80 V CA -0.104 62.128 62.300 -0.114 0.000 0.981 80 V CB 1.207 32.874 31.823 -0.261 0.000 0.990 80 V HN 0.795 nan 8.190 nan 0.000 0.474 81 L N 5.233 126.391 121.223 -0.109 0.000 2.257 81 L HA 0.461 4.796 4.340 -0.008 0.000 0.290 81 L C 0.948 177.729 176.870 -0.148 0.000 1.044 81 L CA 0.552 55.311 54.840 -0.135 0.000 0.810 81 L CB 0.729 42.700 42.059 -0.147 0.000 1.193 81 L HN 0.589 nan 8.230 nan 0.000 0.425 82 N N 2.007 120.609 118.700 -0.162 0.000 2.439 82 N HA 0.085 4.820 4.740 -0.008 0.000 0.176 82 N C -0.266 175.179 175.510 -0.109 0.000 1.029 82 N CA 0.815 53.771 53.050 -0.157 0.000 0.886 82 N CB 0.418 38.810 38.487 -0.159 0.000 1.057 82 N HN 0.707 nan 8.380 nan 0.000 0.437 83 S N -0.362 115.279 115.700 -0.098 0.000 2.595 83 S HA 0.569 5.035 4.470 -0.008 0.000 0.270 83 S C -1.425 173.126 174.600 -0.082 0.000 1.145 83 S CA -0.914 57.240 58.200 -0.077 0.000 0.825 83 S CB 1.420 64.590 63.200 -0.050 0.000 1.107 83 S HN 0.018 nan 8.310 nan 0.000 0.461 84 I N 1.916 122.441 120.570 -0.074 0.000 2.533 84 I HA 0.484 4.649 4.170 -0.008 0.000 0.290 84 I C -0.493 175.593 176.117 -0.053 0.000 1.056 84 I CA -0.637 60.620 61.300 -0.072 0.000 1.057 84 I CB 2.136 40.083 38.000 -0.089 0.000 1.240 84 I HN 0.748 nan 8.210 nan 0.000 0.423 88 T N -0.762 113.782 114.554 -0.016 0.000 3.044 88 T HA 0.201 4.546 4.350 -0.008 0.000 0.250 88 T C 0.715 175.404 174.700 -0.018 0.000 1.081 88 T CA 0.116 62.206 62.100 -0.015 0.000 1.040 88 T CB -0.021 68.837 68.868 -0.016 0.000 0.962 88 T HN 0.103 nan 8.240 nan 0.000 0.506 89 R N 1.339 121.826 120.500 -0.021 0.000 3.267 89 R HA -0.098 4.237 4.340 -0.008 0.000 0.254 89 R C -1.063 175.221 176.300 -0.026 0.000 0.993 89 R CA 0.501 56.587 56.100 -0.023 0.000 0.670 89 R CB -1.630 28.659 30.300 -0.018 0.000 1.125 89 R HN 0.519 nan 8.270 nan 0.000 0.434 90 E N -0.154 120.027 120.200 -0.030 0.000 2.266 90 E HA 0.683 5.028 4.350 -0.008 0.000 0.268 90 E C -0.647 175.926 176.600 -0.044 0.000 0.879 90 E CA -0.587 55.793 56.400 -0.033 0.000 0.762 90 E CB 2.177 31.860 29.700 -0.028 0.000 1.199 90 E HN 0.325 nan 8.360 nan 0.000 0.422 91 A N 1.974 124.763 122.820 -0.051 0.000 2.350 91 A HA 0.433 4.748 4.320 -0.008 0.000 0.324 91 A C -0.393 177.152 177.584 -0.066 0.000 1.118 91 A CA -0.604 51.393 52.037 -0.067 0.000 0.783 91 A CB 1.115 20.066 19.000 -0.082 0.000 1.236 91 A HN 0.563 nan 8.150 nan 0.000 0.457 92 E N 1.465 121.620 120.200 -0.075 0.000 2.115 92 E HA 0.497 4.842 4.350 -0.008 0.000 0.282 92 E C -0.839 175.694 176.600 -0.112 0.000 0.987 92 E CA -0.400 55.952 56.400 -0.080 0.000 0.797 92 E CB 0.910 30.570 29.700 -0.068 0.000 1.086 92 E HN 0.647 nan 8.360 nan 0.000 0.397 93 V N 1.080 120.923 119.914 -0.118 0.000 3.001 93 V HA 0.668 4.783 4.120 -0.008 0.000 0.314 93 V C -0.406 175.576 176.094 -0.187 0.000 1.099 93 V CA -0.769 61.443 62.300 -0.147 0.000 0.989 93 V CB 2.011 33.771 31.823 -0.106 0.000 1.040 93 V HN 0.520 nan 8.190 nan 0.000 0.434 94 T N 2.533 116.934 114.554 -0.254 0.000 2.786 94 T HA 0.701 5.047 4.350 -0.008 0.000 0.283 94 T C 0.061 174.660 174.700 -0.168 0.000 0.992 94 T CA -0.056 61.874 62.100 -0.283 0.000 0.954 94 T CB 1.190 69.692 68.868 -0.609 0.000 0.934 94 T HN 1.264 nan 8.240 nan 0.000 0.440 95 T N 0.484 114.978 114.554 -0.099 0.000 2.927 95 T HA 0.526 4.871 4.350 -0.008 0.000 0.286 95 T C 1.188 175.871 174.700 -0.028 0.000 1.040 95 T CA -0.931 61.138 62.100 -0.052 0.000 1.010 95 T CB 1.023 69.869 68.868 -0.037 0.000 1.177 95 T HN 0.188 nan 8.240 nan 0.000 0.546 96 L N 0.730 121.946 121.223 -0.010 0.000 2.079 96 L HA 0.031 4.366 4.340 -0.008 0.000 0.210 96 L C 2.329 179.200 176.870 0.002 0.000 1.081 96 L CA 1.957 56.798 54.840 0.002 0.000 0.752 96 L CB -1.093 40.970 42.059 0.007 0.000 0.896 96 L HN 0.838 nan 8.230 nan 0.000 0.433 97 E N -1.157 119.041 120.200 -0.003 0.000 2.152 97 E HA -0.124 4.221 4.350 -0.008 0.000 0.192 97 E C 2.249 178.847 176.600 -0.003 0.000 0.983 97 E CA 1.176 57.575 56.400 -0.001 0.000 0.818 97 E CB -0.296 29.403 29.700 -0.003 0.000 0.758 97 E HN 0.632 nan 8.360 nan 0.000 0.467 98 S N -0.295 115.397 115.700 -0.012 0.000 2.489 98 S HA 0.184 4.649 4.470 -0.008 0.000 0.228 98 S C 1.222 175.822 174.600 0.001 0.000 0.995 98 S CA 0.223 58.415 58.200 -0.013 0.000 0.934 98 S CB -0.391 62.790 63.200 -0.032 0.000 0.771 98 S HN 0.369 nan 8.310 nan 0.000 0.522 102 P HA 0.507 nan 4.420 nan 0.000 0.271 102 P C -0.648 176.617 177.300 -0.058 0.000 1.216 102 P CA 0.048 63.085 63.100 -0.105 0.000 0.776 102 P CB 0.560 32.206 31.700 -0.089 0.000 0.881 103 I N -1.833 118.695 120.570 -0.069 0.000 2.934 103 I HA 0.648 4.813 4.170 -0.008 0.000 0.306 103 I C -0.486 175.602 176.117 -0.048 0.000 1.110 103 I CA -1.050 60.223 61.300 -0.046 0.000 1.019 103 I CB 2.476 40.453 38.000 -0.038 0.000 1.227 103 I HN 0.087 nan 8.210 nan 0.000 0.434 104 S N 4.616 120.295 115.700 -0.035 0.000 2.457 104 S HA 0.752 5.218 4.470 -0.008 0.000 0.289 104 S C -0.450 174.131 174.600 -0.031 0.000 1.163 104 S CA -0.640 57.539 58.200 -0.035 0.000 1.078 104 S CB 0.313 63.497 63.200 -0.027 0.000 0.987 104 S HN 0.620 nan 8.310 nan 0.000 0.482 105 I N 1.743 122.292 120.570 -0.035 0.000 2.892 105 I HA 0.706 4.871 4.170 -0.008 0.000 0.306 105 I C -2.991 173.109 176.117 -0.028 0.000 1.078 105 I CA -3.335 57.948 61.300 -0.029 0.000 1.032 105 I CB 2.031 40.012 38.000 -0.030 0.000 1.229 105 I HN 0.308 nan 8.210 nan 0.000 0.435 106 P HA 0.056 nan 4.420 nan 0.000 0.268 106 P C 0.483 177.769 177.300 -0.023 0.000 1.204 106 P CA -0.247 62.842 63.100 -0.020 0.000 0.768 106 P CB 0.733 32.424 31.700 -0.013 0.000 0.842 107 L N 4.700 125.907 121.223 -0.027 0.000 2.079 107 L HA -0.209 4.126 4.340 -0.008 0.000 0.210 107 L C 1.677 178.534 176.870 -0.021 0.000 1.081 107 L CA 2.006 56.827 54.840 -0.032 0.000 0.752 107 L CB -0.997 41.042 42.059 -0.034 0.000 0.896 107 L HN 0.384 nan 8.230 nan 0.000 0.433 108 E N -0.844 119.349 120.200 -0.012 0.000 2.268 108 E HA -0.181 4.164 4.350 -0.008 0.000 0.195 108 E C 1.547 178.149 176.600 0.003 0.000 0.995 108 E CA 0.904 57.302 56.400 -0.003 0.000 0.836 108 E CB -0.145 29.554 29.700 -0.002 0.000 0.763 108 E HN 0.595 nan 8.360 nan 0.000 0.491 109 D N 0.858 121.257 120.400 -0.002 0.000 2.117 109 D HA -0.122 4.513 4.640 -0.008 0.000 0.198 109 D C 1.910 178.216 176.300 0.010 0.000 0.982 109 D CA 0.571 54.573 54.000 0.003 0.000 0.828 109 D CB -0.086 40.713 40.800 -0.003 0.000 0.967 109 D HN 0.093 nan 8.370 nan 0.000 0.464 110 L N 0.576 121.798 121.223 -0.000 0.000 2.072 110 L HA -0.023 4.312 4.340 -0.008 0.000 0.205 110 L C 2.137 179.033 176.870 0.043 0.000 1.079 110 L CA 1.164 56.007 54.840 0.004 0.000 0.752 110 L CB -0.526 41.507 42.059 -0.043 0.000 0.906 110 L HN -0.011 nan 8.230 nan 0.000 0.436 111 L N -0.636 120.606 121.223 0.031 0.000 2.042 111 L HA -0.254 4.081 4.340 -0.008 0.000 0.210 111 L C 2.489 179.412 176.870 0.089 0.000 1.076 111 L CA 1.582 56.465 54.840 0.071 0.000 0.749 111 L CB -0.531 41.551 42.059 0.038 0.000 0.893 111 L HN 0.353 nan 8.230 nan 0.000 0.432 112 E N -0.611 119.622 120.200 0.055 0.000 2.110 112 E HA -0.234 4.111 4.350 -0.008 0.000 0.193 112 E C 2.109 178.741 176.600 0.053 0.000 0.988 112 E CA 0.994 57.420 56.400 0.044 0.000 0.804 112 E CB 0.038 29.754 29.700 0.027 0.000 0.745 112 E HN 0.464 nan 8.360 nan 0.000 0.458 113 Q N -0.598 119.245 119.800 0.071 0.000 2.402 113 Q HA 0.003 4.338 4.340 -0.008 0.000 0.206 113 Q C 0.057 176.127 176.000 0.116 0.000 0.919 113 Q CA 0.163 56.010 55.803 0.073 0.000 0.923 113 Q CB 0.042 28.817 28.738 0.061 0.000 1.048 113 Q HN 0.264 nan 8.270 nan 0.000 0.515 114 Y N 2.376 122.678 120.300 0.004 0.000 2.359 114 Y HA 0.007 4.554 4.550 -0.004 0.000 0.330 114 Y C 1.429 177.337 175.900 0.013 0.000 1.143 114 Y CA 0.317 58.424 58.100 0.010 0.000 1.318 114 Y CB 0.935 39.397 38.460 0.004 0.000 1.234 114 Y HN 0.029 nan 8.280 nan 0.000 0.522 115 T N 0.856 115.093 114.554 -0.527 0.000 3.081 115 T HA 0.231 4.576 4.350 -0.008 0.000 0.255 115 T C 1.386 175.704 174.700 -0.638 0.000 1.113 115 T CA 0.582 62.416 62.100 -0.443 0.000 1.082 115 T CB -0.361 68.353 68.868 -0.257 0.000 0.939 115 T HN 1.389 nan 8.240 nan 0.000 0.506 116 G N 1.309 109.275 108.800 -1.390 0.000 2.176 116 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.232 116 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.232 116 G C 0.086 174.795 174.900 -0.319 0.000 0.986 116 G CA -0.292 44.370 45.100 -0.729 0.000 0.643 116 G HN 0.682 nan 8.290 nan 0.000 0.522 117 R N -0.241 120.063 120.500 -0.326 0.000 2.562 117 R HA 0.690 5.026 4.340 -0.008 0.000 0.298 117 R C -0.382 176.013 176.300 0.159 0.000 0.961 117 R CA -0.725 55.322 56.100 -0.088 0.000 0.881 117 R CB 1.447 31.635 30.300 -0.187 0.000 1.159 117 R HN 0.569 nan 8.270 nan 0.000 0.450 118 Y N -0.538 119.746 120.300 -0.028 0.000 2.655 118 Y HA 0.620 5.167 4.550 -0.004 0.000 0.336 118 Y C -1.586 174.216 175.900 -0.163 0.000 1.154 118 Y CA -1.554 56.581 58.100 0.057 0.000 1.055 118 Y CB 1.205 39.753 38.460 0.146 0.000 1.295 118 Y HN 0.328 nan 8.280 nan 0.000 0.465 119 F N 2.643 122.599 119.950 0.011 0.000 2.427 119 F HA 0.480 5.001 4.527 -0.009 0.000 0.346 119 F C -0.256 175.608 175.800 0.105 0.000 1.120 119 F CA -0.758 57.198 58.000 -0.073 0.000 1.033 119 F CB 1.769 40.762 39.000 -0.012 0.000 1.126 119 F HN 0.515 nan 8.300 nan 0.000 0.462 120 L N 4.720 126.038 121.223 0.157 0.000 2.349 120 L HA 0.628 4.963 4.340 -0.008 0.000 0.275 120 L C -1.039 175.946 176.870 0.193 0.000 1.115 120 L CA -0.351 54.633 54.840 0.240 0.000 0.820 120 L CB 0.708 42.876 42.059 0.181 0.000 1.135 120 L HN 0.380 nan 8.230 nan 0.000 0.445 121 V N 5.178 125.199 119.914 0.177 0.000 2.638 121 V HA 0.552 4.667 4.120 -0.008 0.000 0.306 121 V C -0.539 175.594 176.094 0.064 0.000 1.052 121 V CA -0.697 61.680 62.300 0.128 0.000 0.885 121 V CB 1.782 33.702 31.823 0.161 0.000 0.999 121 V HN 0.870 nan 8.190 nan 0.000 0.424 122 K N 2.604 122.979 120.400 -0.040 0.000 2.499 122 K HA 0.670 4.985 4.320 -0.008 0.000 0.277 122 K C -1.109 175.330 176.600 -0.269 0.000 1.025 122 K CA -1.214 54.966 56.287 -0.179 0.000 0.900 122 K CB 2.297 34.750 32.500 -0.078 0.000 1.494 122 K HN 0.322 nan 8.250 nan 0.000 0.442 123 K N 1.501 121.678 120.400 -0.371 0.000 2.326 123 K HA 0.057 4.372 4.320 -0.008 0.000 0.275 123 K C 0.054 176.578 176.600 -0.128 0.000 1.018 123 K CA -0.029 56.099 56.287 -0.265 0.000 0.962 123 K CB 0.796 33.146 32.500 -0.250 0.000 0.953 123 K HN 0.395 nan 8.250 nan 0.000 0.475 124 Q N 0.000 119.749 119.800 -0.085 0.000 2.315 124 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 124 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 124 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481