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 2eje_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDDN ERLSKVEKAR QLREQVNDLF SRKFGEAIGM GFPVKVPYRK DATA SEQUENCE ITINPGCVVV DGMPPGVSFK APSYLEISSM RRILDSAEFI KFTVIRPFPG DATA SEQUENCE LVINNQLVSG PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.172 115.873 115.700 0.002 0.000 2.569 2 S HA 0.330 4.802 4.470 0.002 0.000 0.280 2 S C -0.033 174.568 174.600 0.002 0.000 1.111 2 S CA -0.381 57.820 58.200 0.002 0.000 0.887 2 S CB 1.999 65.200 63.200 0.002 0.000 1.095 2 S HN -0.259 8.052 8.310 0.002 0.000 0.476 3 S N 2.381 118.082 115.700 0.002 0.000 2.549 3 S HA 0.115 4.587 4.470 0.002 0.000 0.279 3 S C -0.385 174.216 174.600 0.002 0.000 1.321 3 S CA 0.501 58.702 58.200 0.002 0.000 1.054 3 S CB 0.594 63.795 63.200 0.001 0.000 0.899 3 S HN 0.130 8.441 8.310 0.002 0.000 0.497 4 G N 1.877 110.678 108.800 0.002 0.000 2.650 4 G HA2 0.176 4.136 3.960 0.001 0.000 0.310 4 G HA3 0.176 4.136 3.960 0.001 0.000 0.310 4 G C -1.984 172.917 174.900 0.001 0.000 1.270 4 G CA 0.024 45.125 45.100 0.001 0.000 0.810 4 G HN 0.033 8.324 8.290 0.002 0.000 0.493 5 S N -1.151 114.550 115.700 0.001 0.000 2.709 5 S HA 0.321 4.792 4.470 0.001 0.000 0.302 5 S C -1.579 173.021 174.600 0.001 0.000 1.127 5 S CA -0.850 57.351 58.200 0.001 0.000 0.905 5 S CB 2.357 65.558 63.200 0.001 0.000 1.151 5 S HN -0.102 8.209 8.310 0.001 0.000 0.510 6 S N 0.601 116.301 115.700 0.001 0.000 2.616 6 S HA 0.196 4.667 4.470 0.001 0.000 0.277 6 S C 0.050 174.650 174.600 0.001 0.000 1.234 6 S CA -0.295 57.906 58.200 0.001 0.000 1.028 6 S CB 0.650 63.851 63.200 0.001 0.000 0.988 6 S HN 0.168 8.478 8.310 0.001 0.000 0.522 7 G N 2.366 111.166 108.800 0.001 0.000 2.342 7 G HA2 -0.042 3.919 3.960 0.001 0.000 0.297 7 G HA3 -0.042 3.919 3.960 0.001 0.000 0.297 7 G C -2.264 172.637 174.900 0.001 0.000 1.313 7 G CA -0.089 45.012 45.100 0.001 0.000 0.830 7 G HN -0.368 7.922 8.290 0.001 0.000 0.506 8 D N 0.479 120.880 120.400 0.001 0.000 2.470 8 D HA 0.034 4.674 4.640 0.000 0.000 0.226 8 D C -1.335 174.966 176.300 0.001 0.000 1.196 8 D CA 0.739 54.739 54.000 0.000 0.000 0.979 8 D CB -0.605 40.195 40.800 0.000 0.000 1.059 8 D HN -0.023 8.348 8.370 0.001 0.000 0.515 9 D N 2.540 122.941 120.400 0.001 0.000 2.234 9 D HA -0.130 4.510 4.640 0.001 0.000 0.164 9 D C -0.713 175.587 176.300 0.001 0.000 1.026 9 D CA 0.582 54.583 54.000 0.001 0.000 0.924 9 D CB 1.637 42.438 40.800 0.001 0.000 3.628 9 D HN -0.628 7.742 8.370 0.001 0.000 0.486 10 N N 4.276 122.977 118.700 0.001 0.000 2.149 10 N HA -0.304 4.436 4.740 0.001 0.000 0.188 10 N C 0.895 176.406 175.510 0.001 0.000 1.019 10 N CA 2.660 55.711 53.050 0.001 0.000 0.857 10 N CB 0.148 38.635 38.487 0.001 0.000 0.997 10 N HN 0.500 8.881 8.380 0.001 0.000 0.426 11 E N -2.123 118.078 120.200 0.001 0.000 2.118 11 E HA -0.279 4.071 4.350 0.001 0.000 0.195 11 E C 1.050 177.651 176.600 0.001 0.000 0.992 11 E CA 2.092 58.493 56.400 0.001 0.000 0.804 11 E CB -0.048 29.652 29.700 0.001 0.000 0.741 11 E HN 0.126 8.483 8.360 0.001 0.004 0.458 12 R N -2.966 117.535 120.500 0.001 0.000 2.080 12 R HA -0.080 4.261 4.340 0.001 0.000 0.222 12 R C 1.987 178.288 176.300 0.001 0.000 1.107 12 R CA 0.873 56.973 56.100 0.001 0.000 0.980 12 R CB 0.549 30.849 30.300 0.001 0.000 0.879 12 R HN -0.490 7.662 8.270 0.001 0.118 0.439 13 L N -2.342 118.882 121.223 0.001 0.000 1.855 13 L HA -0.381 3.960 4.340 0.001 0.000 0.232 13 L C 1.399 178.270 176.870 0.001 0.000 1.090 13 L CA 2.669 57.510 54.840 0.001 0.000 0.843 13 L CB 0.016 42.075 42.059 0.001 0.000 0.895 13 L HN 0.161 8.215 8.230 0.001 0.177 0.431 14 S N -5.907 109.794 115.700 0.001 0.000 3.467 14 S HA -0.507 3.964 4.470 0.002 0.000 0.248 14 S C 1.252 175.853 174.600 0.002 0.000 1.578 14 S CA 2.637 60.838 58.200 0.002 0.000 3.513 14 S CB -1.023 62.178 63.200 0.002 0.000 0.732 14 S HN 0.210 8.521 8.310 0.001 0.000 0.470 15 K N 0.737 121.138 120.400 0.002 0.000 2.155 15 K HA -0.176 4.146 4.320 0.003 0.000 0.203 15 K C 1.765 178.366 176.600 0.002 0.000 1.052 15 K CA 2.709 58.998 56.287 0.003 0.000 0.948 15 K CB 0.191 32.693 32.500 0.003 0.000 0.728 15 K HN -0.176 8.035 8.250 0.002 0.040 0.448 16 V N -1.063 118.852 119.914 0.002 0.000 2.302 16 V HA -0.328 3.792 4.120 0.001 0.000 0.243 16 V C 1.555 177.649 176.094 0.000 0.000 1.036 16 V CA 3.628 65.928 62.300 0.001 0.000 1.020 16 V CB -0.380 31.444 31.823 0.001 0.000 0.657 16 V HN -0.228 7.847 8.190 0.002 0.115 0.453 17 E N -0.580 119.620 120.200 0.000 0.000 2.147 17 E HA -0.422 3.928 4.350 -0.000 0.000 0.199 17 E C 2.303 178.903 176.600 0.000 0.000 1.005 17 E CA 3.672 60.072 56.400 0.000 0.000 0.810 17 E CB -0.732 28.968 29.700 0.001 0.000 0.736 17 E HN 0.102 8.462 8.360 0.001 0.000 0.460 18 K N -2.393 118.007 120.400 0.001 0.000 2.057 18 K HA -0.205 4.115 4.320 0.001 0.000 0.206 18 K C 2.142 178.742 176.600 -0.000 0.000 1.050 18 K CA 2.962 59.250 56.287 0.001 0.000 0.935 18 K CB -0.426 32.075 32.500 0.002 0.000 0.715 18 K HN -0.560 7.682 8.250 0.001 0.009 0.439 19 A N 0.358 123.178 122.820 -0.000 0.000 1.840 19 A HA -0.261 4.058 4.320 -0.002 0.000 0.214 19 A C 2.017 179.598 177.584 -0.005 0.000 1.198 19 A CA 3.050 55.085 52.037 -0.002 0.000 0.608 19 A CB -0.628 18.372 19.000 -0.001 0.000 0.839 19 A HN -0.784 7.275 8.150 0.000 0.091 0.443 20 R N -1.379 119.119 120.500 -0.004 0.000 2.136 20 R HA -0.516 3.819 4.340 -0.008 0.000 0.242 20 R C 2.605 178.902 176.300 -0.005 0.000 1.131 20 R CA 4.077 60.174 56.100 -0.005 0.000 0.937 20 R CB -0.172 30.127 30.300 -0.003 0.000 0.863 20 R HN 0.630 8.778 8.270 -0.003 0.120 0.435 21 Q N -2.313 117.485 119.800 -0.003 0.000 1.975 21 Q HA -0.349 3.990 4.340 -0.002 0.000 0.205 21 Q C 2.655 178.651 176.000 -0.006 0.000 0.990 21 Q CA 3.010 58.811 55.803 -0.003 0.000 0.845 21 Q CB -0.041 28.696 28.738 -0.002 0.000 0.913 21 Q HN -0.415 7.853 8.270 -0.002 0.000 0.420 22 L N -0.600 120.619 121.223 -0.007 0.000 1.991 22 L HA -0.537 3.795 4.340 -0.013 0.000 0.221 22 L C 2.027 178.888 176.870 -0.015 0.000 1.079 22 L CA 3.211 58.044 54.840 -0.011 0.000 0.778 22 L CB -0.634 41.421 42.059 -0.007 0.000 0.893 22 L HN -0.111 8.116 8.230 -0.005 0.000 0.437 23 R N -2.942 117.551 120.500 -0.012 0.000 2.140 23 R HA -0.416 3.913 4.340 -0.019 0.000 0.250 23 R C 2.896 179.195 176.300 -0.002 0.000 1.150 23 R CA 3.658 59.749 56.100 -0.014 0.000 0.966 23 R CB -0.497 29.791 30.300 -0.021 0.000 0.869 23 R HN 0.626 8.774 8.270 -0.011 0.115 0.445 24 E N -0.984 119.216 120.200 -0.000 0.000 2.047 24 E HA -0.301 4.061 4.350 0.020 0.000 0.191 24 E C 2.416 179.019 176.600 0.005 0.000 0.987 24 E CA 3.037 59.442 56.400 0.009 0.000 0.799 24 E CB -0.494 29.210 29.700 0.006 0.000 0.752 24 E HN 0.176 8.414 8.360 -0.004 0.120 0.449 25 Q N -0.069 119.724 119.800 -0.012 0.000 2.030 25 Q HA -0.302 4.027 4.340 -0.019 0.000 0.204 25 Q C 2.754 178.712 176.000 -0.070 0.000 0.986 25 Q CA 3.329 59.114 55.803 -0.030 0.000 0.843 25 Q CB 0.129 28.849 28.738 -0.031 0.000 0.904 25 Q HN -0.044 8.143 8.270 -0.012 0.076 0.420 26 V N -0.280 119.580 119.914 -0.089 0.000 2.233 26 V HA -0.632 3.267 4.120 -0.369 0.000 0.247 26 V C 1.286 177.310 176.094 -0.117 0.000 1.050 26 V CA 5.505 67.681 62.300 -0.206 0.000 1.010 26 V CB -0.126 31.634 31.823 -0.106 0.000 0.637 26 V HN 0.648 8.693 8.190 -0.055 0.111 0.444 27 N N -0.550 118.198 118.700 0.081 0.000 2.005 27 N HA -0.443 4.578 4.740 0.468 0.000 0.199 27 N C 1.854 177.477 175.510 0.188 0.000 1.054 27 N CA 3.580 56.772 53.050 0.236 0.000 0.864 27 N CB -0.030 38.547 38.487 0.151 0.000 1.063 27 N HN -0.081 8.220 8.380 0.048 0.108 0.428 28 D N 0.608 121.062 120.400 0.090 0.000 2.126 28 D HA -0.380 4.315 4.640 0.092 0.000 0.190 28 D C 2.296 178.632 176.300 0.059 0.000 1.001 28 D CA 3.586 57.629 54.000 0.072 0.000 0.841 28 D CB 0.089 40.911 40.800 0.038 0.000 0.949 28 D HN 0.059 8.365 8.370 0.062 0.101 0.446 29 L N 0.337 121.552 121.223 -0.014 0.000 1.965 29 L HA -0.481 3.845 4.340 -0.023 0.000 0.226 29 L C 1.606 178.494 176.870 0.031 0.000 1.083 29 L CA 3.443 58.245 54.840 -0.064 0.000 0.790 29 L CB -0.555 41.370 42.059 -0.224 0.000 0.898 29 L HN 0.393 8.469 8.230 -0.044 0.128 0.439 30 F N -2.287 117.762 119.950 0.165 0.000 2.065 30 F HA -0.534 4.037 4.527 0.073 0.000 0.298 30 F C 2.288 178.007 175.800 -0.134 0.000 1.112 30 F CA 2.735 60.788 58.000 0.089 0.000 1.212 30 F CB -1.226 38.014 39.000 0.399 0.000 0.975 30 F HN 0.197 8.399 8.300 -0.164 0.000 0.476 31 S N 1.123 116.945 115.700 0.203 0.000 2.359 31 S HA -0.389 4.311 4.470 0.151 -0.139 0.223 31 S C 2.695 177.383 174.600 0.146 0.000 1.039 31 S CA 3.721 62.016 58.200 0.158 0.000 1.042 31 S CB -0.243 63.047 63.200 0.149 0.000 0.915 31 S HN 0.477 8.844 8.310 0.274 0.107 0.439 32 R N 1.454 122.010 120.500 0.095 0.000 2.082 32 R HA -0.302 4.084 4.340 0.077 0.000 0.228 32 R C 2.908 179.215 176.300 0.011 0.000 1.140 32 R CA 3.356 59.491 56.100 0.058 0.000 0.920 32 R CB 0.008 30.334 30.300 0.044 0.000 0.828 32 R HN 0.597 8.796 8.270 0.092 0.126 0.430 33 K N -0.776 119.629 120.400 0.009 0.000 2.052 33 K HA -0.376 3.960 4.320 0.026 0.000 0.215 33 K C 2.390 178.936 176.600 -0.091 0.000 1.053 33 K CA 2.951 59.241 56.287 0.004 0.000 0.934 33 K CB -0.523 32.050 32.500 0.122 0.000 0.717 33 K HN 0.057 8.329 8.250 0.036 0.000 0.450 34 F N 0.185 119.818 119.950 -0.527 0.000 2.111 34 F HA -0.423 3.691 4.527 -0.689 0.000 0.300 34 F C 2.323 178.009 175.800 -0.189 0.000 1.088 34 F CA 2.691 60.351 58.000 -0.567 0.000 1.243 34 F CB -0.702 37.950 39.000 -0.580 0.000 0.996 34 F HN 0.826 8.795 8.300 -0.349 0.122 0.483 35 G N -1.959 106.667 108.800 -0.289 0.000 2.547 35 G HA2 -0.487 3.179 3.960 -0.489 0.000 0.221 35 G HA3 -0.487 3.483 3.960 -0.223 -0.144 0.221 35 G C 1.185 175.880 174.900 -0.342 0.000 1.140 35 G CA 1.962 46.847 45.100 -0.359 0.000 0.760 35 G HN 0.157 8.290 8.290 -0.080 0.109 0.583 36 E N 2.730 122.807 120.200 -0.205 0.000 2.070 36 E HA -0.435 3.824 4.350 -0.152 0.000 0.197 36 E C 2.991 179.503 176.600 -0.147 0.000 1.004 36 E CA 2.725 59.042 56.400 -0.139 0.000 0.805 36 E CB -0.396 29.275 29.700 -0.049 0.000 0.744 36 E HN 0.388 8.559 8.360 -0.145 0.102 0.451 37 A N -2.705 120.031 122.820 -0.139 0.000 2.131 37 A HA -0.171 4.131 4.320 -0.030 0.000 0.220 37 A C 0.471 177.924 177.584 -0.219 0.000 1.158 37 A CA 2.323 54.301 52.037 -0.097 0.000 0.665 37 A CB -0.036 19.009 19.000 0.074 0.000 0.795 37 A HN -0.071 7.916 8.150 -0.121 0.090 0.460 38 I N -11.623 108.730 120.570 -0.361 0.000 4.050 38 I HA 0.271 4.291 4.170 -0.250 0.000 0.327 38 I C 0.087 176.042 176.117 -0.271 0.000 1.473 38 I CA -1.351 59.745 61.300 -0.340 0.000 1.124 38 I CB -0.205 37.501 38.000 -0.490 0.000 1.129 38 I HN -0.461 7.282 8.210 -0.417 0.217 0.428 39 G N 0.848 109.506 108.800 -0.236 0.000 2.309 39 G HA2 -0.419 3.433 3.960 -0.179 0.000 0.286 39 G HA3 -0.419 3.439 3.960 -0.170 0.000 0.286 39 G C 0.092 174.816 174.900 -0.292 0.000 1.002 39 G CA 1.307 46.281 45.100 -0.210 0.000 0.786 39 G HN 0.120 8.059 8.290 -0.216 0.221 0.511 40 M N 0.074 119.434 119.600 -0.401 0.000 2.233 40 M HA 0.056 4.116 4.480 -0.700 0.000 0.350 40 M C 0.330 176.215 176.300 -0.691 0.000 1.176 40 M CA -0.286 54.598 55.300 -0.693 0.000 1.150 40 M CB 0.194 32.346 32.600 -0.746 0.000 1.530 40 M HN -0.032 7.881 8.290 -0.384 0.147 0.459 41 G N 0.135 108.397 108.800 -0.897 0.000 3.327 41 G HA2 -0.093 3.690 3.960 -0.296 0.000 0.240 41 G HA3 -0.093 3.671 3.960 -0.327 0.000 0.240 41 G C -1.689 173.035 174.900 -0.294 0.000 1.222 41 G CA -0.144 44.677 45.100 -0.464 0.000 0.871 41 G HN 0.395 7.968 8.290 -1.195 0.000 0.525 42 F N -6.339 113.588 119.950 -0.039 0.000 2.741 42 F HA 0.326 4.844 4.527 -0.015 0.000 0.311 42 F C -2.964 172.825 175.800 -0.017 0.000 1.149 42 F CA -5.646 52.341 58.000 -0.021 0.000 0.930 42 F CB -0.320 38.673 39.000 -0.012 0.000 1.312 42 F HN -1.042 6.656 8.300 -0.832 0.103 0.450 43 P HA 0.078 4.739 4.420 0.192 -0.127 0.276 43 P C -1.266 176.199 177.300 0.275 0.000 1.253 43 P CA -0.378 62.858 63.100 0.226 0.000 0.766 43 P CB -0.055 31.731 31.700 0.142 0.000 0.845 44 V N 4.130 124.244 119.914 0.334 0.000 2.975 44 V HA 0.394 4.657 4.120 0.238 0.000 0.318 44 V C -0.858 175.425 176.094 0.316 0.000 1.077 44 V CA -2.346 60.170 62.300 0.361 0.000 1.000 44 V CB 3.383 35.466 31.823 0.434 0.000 1.066 44 V HN -0.128 8.267 8.190 0.343 0.000 0.452 45 K N 1.863 122.379 120.400 0.193 0.000 2.436 45 K HA -0.142 4.182 4.320 0.007 0.000 0.275 45 K C -1.437 175.040 176.600 -0.206 0.000 0.999 45 K CA 0.658 56.958 56.287 0.022 0.000 0.980 45 K CB 0.047 32.553 32.500 0.010 0.000 0.919 45 K HN 0.100 8.464 8.250 0.190 0.000 0.484 46 V N 3.041 122.703 119.914 -0.420 0.000 2.293 46 V HA 0.286 3.773 4.120 -1.054 0.000 0.275 46 V C -1.665 173.906 176.094 -0.871 0.000 1.021 46 V CA -3.011 58.794 62.300 -0.825 0.000 0.815 46 V CB 0.927 32.251 31.823 -0.832 0.000 1.025 46 V HN 0.161 8.164 8.190 -0.313 0.000 0.448 47 P HA 0.236 4.473 4.420 -0.306 0.000 0.241 47 P C -0.143 177.008 177.300 -0.249 0.000 1.760 47 P CA -0.670 62.214 63.100 -0.360 0.000 1.081 47 P CB -1.855 29.625 31.700 -0.367 0.000 1.975 48 Y N 2.613 122.849 120.300 -0.108 0.000 2.193 48 Y HA -0.588 3.925 4.550 -0.063 0.000 0.285 48 Y C 2.214 178.062 175.900 -0.087 0.000 1.166 48 Y CA 4.442 62.447 58.100 -0.159 0.000 1.181 48 Y CB -0.975 37.282 38.460 -0.337 0.000 0.976 48 Y HN 0.023 7.884 8.280 -0.641 0.034 0.520 49 R N -0.993 119.550 120.500 0.071 0.000 2.096 49 R HA -0.383 3.992 4.340 0.059 0.000 0.229 49 R C 1.759 178.063 176.300 0.007 0.000 1.134 49 R CA 3.865 59.985 56.100 0.033 0.000 0.917 49 R CB -0.506 29.796 30.300 0.003 0.000 0.832 49 R HN 0.166 8.465 8.270 0.060 0.008 0.430 50 K N -2.669 117.697 120.400 -0.057 0.000 2.034 50 K HA -0.346 3.945 4.320 -0.049 0.000 0.214 50 K C 2.619 179.244 176.600 0.042 0.000 1.051 50 K CA 3.358 59.609 56.287 -0.060 0.000 0.931 50 K CB -0.512 31.845 32.500 -0.238 0.000 0.715 50 K HN -0.152 8.029 8.250 -0.115 0.000 0.446 51 I N -3.322 117.300 120.570 0.087 0.000 2.423 51 I HA -0.313 4.051 4.170 0.146 -0.106 0.254 51 I C 1.290 177.489 176.117 0.137 0.000 1.151 51 I CA 3.255 64.649 61.300 0.156 0.000 1.421 51 I CB 0.080 38.244 38.000 0.273 0.000 1.079 51 I HN -0.106 8.139 8.210 0.059 0.000 0.431 52 T N -0.429 114.188 114.554 0.106 0.000 2.643 52 T HA -0.341 4.065 4.350 0.094 0.000 0.256 52 T C 1.815 176.545 174.700 0.050 0.000 1.061 52 T CA 4.089 66.235 62.100 0.076 0.000 1.163 52 T CB 0.491 69.390 68.868 0.051 0.000 0.865 52 T HN -0.507 7.530 8.240 0.089 0.257 0.407 53 I N -3.100 117.491 120.570 0.035 0.000 2.300 53 I HA -0.439 3.742 4.170 0.018 0.000 0.252 53 I C -0.084 176.053 176.117 0.033 0.000 1.119 53 I CA 1.905 63.220 61.300 0.025 0.000 1.384 53 I CB 0.057 38.065 38.000 0.014 0.000 1.062 53 I HN 0.063 8.196 8.210 0.030 0.096 0.426 54 N N -5.135 113.594 118.700 0.049 0.000 3.270 54 N HA 0.230 4.997 4.740 0.045 0.000 0.227 54 N C -2.454 173.103 175.510 0.078 0.000 1.071 54 N CA -1.030 52.053 53.050 0.055 0.000 1.073 54 N CB 0.295 38.813 38.487 0.051 0.000 1.633 54 N HN -0.252 8.045 8.380 0.056 0.116 0.664 55 P HA 0.124 4.709 4.420 0.096 -0.108 0.222 55 P C 0.757 178.103 177.300 0.077 0.000 1.153 55 P CA 0.397 63.539 63.100 0.070 0.000 0.798 55 P CB 0.783 32.498 31.700 0.026 0.000 0.796 56 G N -1.273 107.564 108.800 0.062 0.000 2.869 56 G HA2 -0.397 3.585 3.960 0.037 0.000 0.240 56 G HA3 -0.397 3.597 3.960 0.058 0.000 0.240 56 G C 1.024 175.966 174.900 0.069 0.000 1.143 56 G CA 2.084 47.218 45.100 0.056 0.000 0.749 56 G HN -0.084 8.220 8.290 0.052 0.018 0.646 57 C N -0.716 118.656 119.300 0.121 0.000 2.550 57 C HA -0.301 4.292 4.460 0.055 -0.100 0.287 57 C C 0.140 175.182 174.990 0.087 0.000 1.210 57 C CA 3.986 63.081 59.018 0.128 0.000 1.776 57 C CB 0.322 28.280 27.740 0.363 0.000 2.032 57 C HN -0.659 7.850 8.230 0.149 -0.190 0.439 58 V N -1.947 118.085 119.914 0.197 0.000 2.417 58 V HA 0.441 4.786 4.120 0.131 -0.146 0.291 58 V C -1.491 174.665 176.094 0.104 0.000 1.024 58 V CA -0.978 61.434 62.300 0.187 0.000 0.861 58 V CB 1.852 33.884 31.823 0.348 0.000 0.985 58 V HN -0.309 8.069 8.190 0.313 0.000 0.436 59 V N 5.929 125.859 119.914 0.028 0.000 2.975 59 V HA 0.171 4.235 4.120 -0.093 0.000 0.318 59 V C -1.580 174.311 176.094 -0.338 0.000 1.077 59 V CA -1.395 60.843 62.300 -0.102 0.000 1.000 59 V CB 2.348 34.130 31.823 -0.069 0.000 1.066 59 V HN 0.880 8.980 8.190 0.058 0.125 0.452 60 V N 2.225 121.825 119.914 -0.523 0.000 2.569 60 V HA 0.382 3.964 4.120 -1.197 -0.180 0.301 60 V C -1.256 174.514 176.094 -0.540 0.000 1.044 60 V CA -1.100 60.616 62.300 -0.973 0.000 0.874 60 V CB 3.348 34.134 31.823 -1.728 0.000 1.002 60 V HN 0.149 8.120 8.190 -0.365 0.000 0.424 61 D N 6.777 126.940 120.400 -0.395 0.000 2.553 61 D HA 0.392 4.930 4.640 -0.171 0.000 0.249 61 D C -0.120 176.133 176.300 -0.079 0.000 1.062 61 D CA -1.344 52.552 54.000 -0.174 0.000 1.085 61 D CB 3.494 44.246 40.800 -0.080 0.000 1.350 61 D HN 0.618 8.588 8.370 -0.423 0.146 0.575 62 G N -1.970 106.824 108.800 -0.010 0.000 2.284 62 G HA2 -0.368 3.637 3.960 0.074 0.000 0.247 62 G HA3 -0.368 3.865 3.960 0.169 -0.171 0.247 62 G C -0.487 174.426 174.900 0.021 0.000 1.012 62 G CA 0.454 45.596 45.100 0.071 0.000 0.618 62 G HN 0.167 8.439 8.290 -0.030 0.000 0.521 63 M N 1.270 120.875 119.600 0.007 0.000 2.199 63 M HA -0.129 4.426 4.480 0.125 0.000 0.346 63 M C -1.444 174.849 176.300 -0.012 0.000 1.120 63 M CA 0.115 55.440 55.300 0.042 0.000 0.932 63 M CB -0.234 32.382 32.600 0.027 0.000 1.724 63 M HN -0.182 7.982 8.290 -0.041 0.101 0.465 64 P HA 0.340 4.707 4.420 -0.090 0.000 0.276 64 P C -2.385 174.901 177.300 -0.023 0.000 1.261 64 P CA -1.785 61.300 63.100 -0.025 0.000 0.800 64 P CB -0.883 30.829 31.700 0.020 0.000 1.066 65 P HA -0.015 4.388 4.420 -0.029 0.000 0.276 65 P C 0.383 177.680 177.300 -0.005 0.000 1.230 65 P CA 0.005 63.089 63.100 -0.028 0.000 0.776 65 P CB -0.201 31.476 31.700 -0.038 0.000 0.888 66 G N 1.471 110.271 108.800 -0.001 0.000 2.273 66 G HA2 -0.395 3.568 3.960 0.006 0.000 0.280 66 G HA3 -0.395 3.568 3.960 0.005 0.000 0.280 66 G C -1.712 173.200 174.900 0.020 0.000 1.047 66 G CA 0.394 45.498 45.100 0.007 0.000 0.869 66 G HN 0.398 8.685 8.290 -0.005 0.000 0.502 67 V N -1.476 118.456 119.914 0.030 0.000 2.733 67 V HA 0.176 4.325 4.120 0.048 0.000 0.306 67 V C -2.131 174.006 176.094 0.072 0.000 1.084 67 V CA -1.403 60.929 62.300 0.054 0.000 0.905 67 V CB 3.302 35.167 31.823 0.069 0.000 1.010 67 V HN -0.634 7.565 8.190 0.025 0.006 0.424 68 S N 4.809 120.555 115.700 0.076 0.000 2.489 68 S HA 0.231 4.759 4.470 0.096 0.000 0.291 68 S C -1.098 173.584 174.600 0.137 0.000 1.151 68 S CA -1.148 57.106 58.200 0.090 0.000 1.082 68 S CB 1.026 64.256 63.200 0.049 0.000 1.019 68 S HN -0.115 8.232 8.310 0.062 0.000 0.492 69 F N 5.882 125.833 119.950 0.002 0.000 2.443 69 F HA -0.129 4.417 4.527 0.032 0.000 0.353 69 F C -1.216 174.561 175.800 -0.038 0.000 1.101 69 F CA 0.786 58.771 58.000 -0.025 0.000 1.226 69 F CB 1.040 39.980 39.000 -0.100 0.000 1.140 69 F HN 0.119 8.581 8.300 0.269 0.000 0.557 70 K N 4.204 124.070 120.400 -0.891 0.000 2.809 70 K HA 0.108 3.839 4.320 -0.981 0.000 0.293 70 K C -2.666 173.256 176.600 -1.130 0.000 1.061 70 K CA -1.485 54.295 56.287 -0.845 0.000 0.837 70 K CB 1.579 33.921 32.500 -0.263 0.000 1.524 70 K HN -0.386 7.409 8.250 -0.759 0.000 0.370 71 A N -1.170 120.897 122.820 -1.256 0.000 2.507 71 A HA 0.062 2.813 4.320 -2.614 0.000 0.235 71 A C -0.291 176.856 177.584 -0.728 0.000 1.070 71 A CA -0.552 50.606 52.037 -1.466 0.000 0.768 71 A CB -0.411 17.974 19.000 -1.025 0.000 1.011 71 A HN 0.340 8.008 8.150 -0.804 0.000 0.502 72 P HA 0.003 4.336 4.420 -0.145 0.000 0.242 72 P C -0.557 176.614 177.300 -0.214 0.000 1.197 72 P CA 0.986 63.962 63.100 -0.206 0.000 0.765 72 P CB 0.534 32.188 31.700 -0.077 0.000 0.936 73 S N -1.967 113.499 115.700 -0.390 0.000 2.436 73 S HA -0.190 4.168 4.470 -0.187 0.000 0.228 73 S C 0.735 175.227 174.600 -0.181 0.000 1.014 73 S CA 2.131 60.123 58.200 -0.347 0.000 0.950 73 S CB -0.553 62.336 63.200 -0.519 0.000 0.784 73 S HN -0.087 7.805 8.310 -0.575 0.073 0.504 74 Y N -0.949 119.283 120.300 -0.113 0.000 2.441 74 Y HA 0.038 4.546 4.550 -0.070 0.000 0.288 74 Y C 0.460 176.315 175.900 -0.075 0.000 1.118 74 Y CA -0.235 57.809 58.100 -0.093 0.000 1.215 74 Y CB 0.794 39.182 38.460 -0.119 0.000 1.118 74 Y HN -0.794 7.203 8.280 -0.443 0.017 0.547 75 L N -0.908 120.344 121.223 0.048 0.000 2.483 75 L HA -0.185 4.181 4.340 0.043 0.000 0.276 75 L C -0.691 176.192 176.870 0.022 0.000 1.213 75 L CA 0.383 55.239 54.840 0.027 0.000 0.843 75 L CB -0.150 41.915 42.059 0.011 0.000 1.107 75 L HN -0.711 7.497 8.230 -0.038 0.000 0.487 76 E N 0.909 121.125 120.200 0.026 0.000 2.292 76 E HA 0.106 4.466 4.350 0.018 0.000 0.258 76 E C 1.207 177.817 176.600 0.016 0.000 1.115 76 E CA -1.309 55.102 56.400 0.020 0.000 0.929 76 E CB 1.782 31.493 29.700 0.019 0.000 1.161 76 E HN -0.546 7.832 8.360 0.030 0.000 0.453 77 I N 0.776 121.353 120.570 0.012 0.000 2.069 77 I HA -0.461 3.714 4.170 0.007 0.000 0.237 77 I C 1.937 178.063 176.117 0.015 0.000 1.053 77 I CA 4.418 65.724 61.300 0.010 0.000 1.311 77 I CB -0.206 37.799 38.000 0.008 0.000 1.030 77 I HN 0.337 8.553 8.210 0.011 0.000 0.398 78 S N -0.681 115.029 115.700 0.016 0.000 2.365 78 S HA -0.408 4.073 4.470 0.018 0.000 0.225 78 S C 1.849 176.465 174.600 0.027 0.000 1.039 78 S CA 3.861 62.073 58.200 0.019 0.000 1.033 78 S CB -1.032 62.179 63.200 0.017 0.000 0.887 78 S HN 0.283 8.602 8.310 0.014 0.000 0.447 79 S N 2.764 118.482 115.700 0.030 0.000 2.359 79 S HA -0.376 4.121 4.470 0.045 0.000 0.222 79 S C 1.876 176.508 174.600 0.052 0.000 1.038 79 S CA 3.958 62.184 58.200 0.043 0.000 1.051 79 S CB -0.375 62.852 63.200 0.044 0.000 0.944 79 S HN -0.207 8.054 8.310 0.026 0.064 0.433 80 M N 1.718 121.342 119.600 0.040 0.000 2.082 80 M HA -0.638 3.871 4.480 0.049 0.000 0.258 80 M C 1.880 178.194 176.300 0.024 0.000 1.071 80 M CA 4.660 59.979 55.300 0.030 0.000 1.103 80 M CB -0.186 32.419 32.600 0.009 0.000 1.307 80 M HN 0.307 8.509 8.290 0.030 0.106 0.409 81 R N -1.564 118.949 120.500 0.021 0.000 2.162 81 R HA -0.477 3.871 4.340 0.013 0.000 0.245 81 R C 1.976 178.297 176.300 0.034 0.000 1.129 81 R CA 4.073 60.186 56.100 0.021 0.000 0.940 81 R CB -0.462 29.850 30.300 0.021 0.000 0.875 81 R HN 0.006 8.287 8.270 0.019 0.000 0.437 82 R N -1.636 118.891 120.500 0.044 0.000 2.143 82 R HA -0.429 3.943 4.340 0.053 0.000 0.239 82 R C 2.679 179.024 176.300 0.076 0.000 1.126 82 R CA 3.294 59.429 56.100 0.057 0.000 0.927 82 R CB -0.368 29.966 30.300 0.058 0.000 0.860 82 R HN -0.501 7.793 8.270 0.041 0.000 0.433 83 I N -0.921 119.702 120.570 0.088 0.000 2.113 83 I HA -0.578 3.685 4.170 0.155 0.000 0.242 83 I C 2.546 178.700 176.117 0.061 0.000 1.057 83 I CA 4.131 65.496 61.300 0.109 0.000 1.314 83 I CB -0.268 37.812 38.000 0.133 0.000 1.022 83 I HN -0.662 7.601 8.210 0.090 0.000 0.408 84 L N -1.031 120.203 121.223 0.018 0.000 2.012 84 L HA -0.543 3.784 4.340 -0.022 0.000 0.210 84 L C 2.070 178.967 176.870 0.046 0.000 1.073 84 L CA 3.431 58.274 54.840 0.005 0.000 0.748 84 L CB -1.036 41.017 42.059 -0.010 0.000 0.891 84 L HN 0.237 8.416 8.230 0.012 0.059 0.431 85 D N -2.230 118.207 120.400 0.062 0.000 2.271 85 D HA -0.215 4.463 4.640 0.063 0.000 0.207 85 D C 0.761 177.148 176.300 0.146 0.000 0.983 85 D CA 2.733 56.783 54.000 0.084 0.000 0.878 85 D CB 0.048 40.897 40.800 0.081 0.000 0.920 85 D HN 0.512 8.721 8.370 0.054 0.193 0.479 86 S N -1.538 114.268 115.700 0.177 0.000 2.664 86 S HA 0.209 4.946 4.470 0.444 0.000 0.245 86 S C -0.555 174.185 174.600 0.234 0.000 1.019 86 S CA -0.644 57.747 58.200 0.319 0.000 0.996 86 S CB 0.777 64.165 63.200 0.314 0.000 0.878 86 S HN -0.434 7.768 8.310 0.135 0.189 0.493 87 A N 2.477 125.369 122.820 0.121 0.000 1.927 87 A HA -0.336 4.030 4.320 0.078 0.000 0.220 87 A C 0.470 178.105 177.584 0.085 0.000 1.185 87 A CA 3.384 55.467 52.037 0.076 0.000 0.639 87 A CB -0.292 18.721 19.000 0.021 0.000 0.820 87 A HN 0.419 8.412 8.150 0.091 0.211 0.451 88 E N -3.469 116.749 120.200 0.031 0.000 2.208 88 E HA -0.240 4.102 4.350 -0.014 0.000 0.193 88 E C 1.330 177.911 176.600 -0.032 0.000 0.988 88 E CA 1.755 58.126 56.400 -0.047 0.000 0.828 88 E CB -0.316 29.288 29.700 -0.161 0.000 0.763 88 E HN 0.232 8.603 8.360 0.018 -0.000 0.478 89 F N -1.440 118.543 119.950 0.055 0.000 2.234 89 F HA -0.128 4.426 4.527 0.045 0.000 0.296 89 F C 1.076 176.924 175.800 0.080 0.000 1.089 89 F CA 1.386 59.419 58.000 0.056 0.000 1.343 89 F CB 0.583 39.613 39.000 0.049 0.000 1.040 89 F HN -0.447 7.819 8.300 0.211 0.161 0.498 90 I N -0.201 120.555 120.570 0.310 0.000 3.055 90 I HA -0.285 4.189 4.170 0.253 -0.152 0.308 90 I C -0.597 175.689 176.117 0.283 0.000 1.224 90 I CA 0.531 62.011 61.300 0.299 0.000 1.443 90 I CB -1.457 36.770 38.000 0.378 0.000 1.318 90 I HN 0.122 8.316 8.210 0.294 0.192 0.577 91 K N 2.274 122.821 120.400 0.245 0.000 2.575 91 K HA 0.231 4.762 4.320 0.351 0.000 0.279 91 K C -2.333 174.362 176.600 0.158 0.000 0.969 91 K CA -1.248 55.188 56.287 0.249 0.000 0.868 91 K CB 4.217 36.793 32.500 0.126 0.000 1.457 91 K HN 0.596 8.859 8.250 0.107 0.052 0.426 92 F N 0.002 119.982 119.950 0.050 0.000 2.585 92 F HA 0.468 5.167 4.527 -0.012 -0.179 0.319 92 F C -0.375 175.451 175.800 0.044 0.000 1.165 92 F CA -0.828 57.203 58.000 0.052 0.000 0.949 92 F CB 3.787 42.893 39.000 0.177 0.000 1.218 92 F HN 0.282 8.811 8.300 0.382 0.000 0.453 93 T N 6.526 121.147 114.554 0.111 0.000 2.771 93 T HA 0.283 4.678 4.350 0.076 0.000 0.281 93 T C -1.419 173.329 174.700 0.079 0.000 0.982 93 T CA -0.450 61.692 62.100 0.071 0.000 0.978 93 T CB 1.630 70.508 68.868 0.016 0.000 0.930 93 T HN 0.160 8.291 8.240 0.006 0.112 0.447 94 V N 9.068 129.015 119.914 0.055 0.000 2.247 94 V HA 0.048 4.312 4.120 0.045 -0.116 0.262 94 V C -0.797 175.287 176.094 -0.017 0.000 1.096 94 V CA 0.122 62.434 62.300 0.019 0.000 0.895 94 V CB -0.783 31.028 31.823 -0.020 0.000 1.141 94 V HN 0.608 8.820 8.190 0.036 0.000 0.478 95 I N 7.758 128.323 120.570 -0.009 0.000 2.252 95 I HA -0.239 3.924 4.170 -0.013 0.000 0.245 95 I C -0.066 176.033 176.117 -0.030 0.000 1.102 95 I CA 1.646 62.938 61.300 -0.013 0.000 1.385 95 I CB 0.565 38.566 38.000 0.000 0.000 1.064 95 I HN 0.099 8.313 8.210 0.008 0.000 0.414 96 R N -4.584 115.887 120.500 -0.049 0.000 2.535 96 R HA 0.429 4.730 4.340 -0.066 0.000 0.274 96 R C -3.160 173.040 176.300 -0.167 0.000 1.090 96 R CA -3.040 53.018 56.100 -0.069 0.000 0.930 96 R CB 0.471 30.757 30.300 -0.023 0.000 1.223 96 R HN -0.405 7.836 8.270 -0.048 0.000 0.441 97 P HA 0.013 4.020 4.420 -0.688 0.000 0.276 97 P C -1.499 175.651 177.300 -0.251 0.000 1.244 97 P CA -0.786 62.087 63.100 -0.379 0.000 0.801 97 P CB 0.569 32.139 31.700 -0.216 0.000 1.006 98 F N -2.543 117.444 119.950 0.061 0.000 2.440 98 F HA -0.015 4.537 4.527 0.042 0.000 0.323 98 F C -0.507 175.316 175.800 0.038 0.000 1.192 98 F CA -2.773 55.256 58.000 0.048 0.000 1.252 98 F CB -1.070 37.961 39.000 0.052 0.000 1.214 98 F HN -0.144 7.550 8.300 -1.010 0.000 0.578 99 P HA -0.051 4.429 4.420 0.101 0.000 0.249 99 P C -0.968 176.403 177.300 0.119 0.000 1.737 99 P CA 0.137 63.313 63.100 0.127 0.000 1.128 99 P CB -1.888 29.869 31.700 0.095 0.000 1.942 100 G N 1.001 109.874 108.800 0.122 0.000 2.935 100 G HA2 -0.225 3.780 3.960 0.076 0.000 0.213 100 G HA3 -0.225 3.793 3.960 0.097 0.000 0.213 100 G C -0.825 174.152 174.900 0.128 0.000 0.984 100 G CA -0.068 45.094 45.100 0.104 0.000 0.790 100 G HN 0.261 8.593 8.290 0.119 0.029 0.538 101 L N 1.462 122.798 121.223 0.189 0.000 2.489 101 L HA -0.072 4.421 4.340 0.256 0.000 0.285 101 L C -0.869 176.066 176.870 0.108 0.000 1.259 101 L CA 1.788 56.752 54.840 0.207 0.000 0.828 101 L CB 0.824 43.010 42.059 0.211 0.000 1.094 101 L HN -0.621 7.620 8.230 0.227 0.124 0.524 102 V N 2.679 122.657 119.914 0.106 0.000 2.925 102 V HA 0.246 4.395 4.120 0.050 0.000 0.311 102 V C -1.462 174.668 176.094 0.060 0.000 1.104 102 V CA -0.839 61.503 62.300 0.070 0.000 0.954 102 V CB 1.880 33.747 31.823 0.072 0.000 1.022 102 V HN -0.147 8.129 8.190 0.144 0.000 0.427 103 I N 3.566 124.156 120.570 0.033 0.000 2.828 103 I HA 0.178 4.361 4.170 0.022 0.000 0.302 103 I C -0.735 175.397 176.117 0.025 0.000 1.101 103 I CA -1.125 60.181 61.300 0.011 0.000 1.031 103 I CB 2.218 40.195 38.000 -0.039 0.000 1.231 103 I HN -0.192 8.034 8.210 0.027 0.000 0.427 104 N N 4.149 122.862 118.700 0.022 0.000 6.320 104 N HA -0.354 4.377 4.740 -0.016 0.000 0.402 104 N C -1.823 173.758 175.510 0.119 0.000 1.032 104 N CA 0.890 53.959 53.050 0.032 0.000 2.000 104 N CB -0.124 38.367 38.487 0.006 0.000 0.715 104 N HN 0.279 8.653 8.380 -0.010 0.000 0.530 105 N N -2.643 116.128 118.700 0.118 0.000 6.799 105 N HA -0.336 4.468 4.740 0.107 0.000 0.418 105 N C -2.389 173.261 175.510 0.233 0.000 0.942 105 N CA 1.311 54.441 53.050 0.133 0.000 1.476 105 N CB 0.184 38.718 38.487 0.078 0.000 0.802 105 N HN 0.151 8.577 8.380 0.077 0.000 0.350 106 Q N -1.438 118.424 119.800 0.104 0.000 2.413 106 Q HA 0.231 4.493 4.340 -0.130 0.000 0.276 106 Q C -0.694 175.253 176.000 -0.089 0.000 1.099 106 Q CA -0.744 55.033 55.803 -0.043 0.000 0.814 106 Q CB 1.302 30.007 28.738 -0.055 0.000 1.379 106 Q HN 0.021 8.329 8.270 0.063 0.000 0.436 107 L N 0.143 121.254 121.223 -0.187 0.000 2.416 107 L HA 0.022 4.322 4.340 -0.066 0.000 0.212 107 L C -0.021 176.801 176.870 -0.081 0.000 1.200 107 L CA 0.010 54.780 54.840 -0.115 0.000 0.841 107 L CB 0.614 42.590 42.059 -0.139 0.000 1.299 107 L HN 0.017 8.034 8.230 -0.355 0.000 0.538 108 V N -0.611 119.270 119.914 -0.056 0.000 2.347 108 V HA 0.326 4.423 4.120 -0.038 0.000 0.280 108 V C -0.840 175.229 176.094 -0.041 0.000 1.021 108 V CA 0.248 62.524 62.300 -0.039 0.000 0.847 108 V CB 0.675 32.484 31.823 -0.023 0.000 0.990 108 V HN 0.107 8.267 8.190 -0.050 0.000 0.444 109 S N 9.848 125.524 115.700 -0.040 0.000 2.823 109 S HA 0.355 4.805 4.470 -0.034 0.000 0.316 109 S C -0.497 174.089 174.600 -0.024 0.000 1.116 109 S CA -1.467 56.711 58.200 -0.036 0.000 0.911 109 S CB 1.812 64.984 63.200 -0.045 0.000 1.276 109 S HN 0.363 8.650 8.310 -0.039 0.000 0.565 110 G N -1.003 107.784 108.800 -0.020 0.000 4.314 110 G HA2 0.094 4.046 3.960 -0.013 0.000 0.249 110 G HA3 0.094 4.046 3.960 -0.013 0.000 0.249 110 G C -1.295 173.597 174.900 -0.012 0.000 3.443 110 G CA 0.207 45.298 45.100 -0.014 0.000 0.602 110 G HN 0.028 8.305 8.290 -0.022 0.000 0.241 111 P HA 0.030 4.445 4.420 -0.010 0.000 0.215 111 P C -0.589 176.707 177.300 -0.007 0.000 1.160 111 P CA 0.877 63.971 63.100 -0.010 0.000 0.869 111 P CB 0.783 32.477 31.700 -0.010 0.000 0.782 112 S N -3.058 112.638 115.700 -0.006 0.000 5.452 112 S HA -0.063 4.405 4.470 -0.004 0.000 0.133 112 S C 0.847 175.444 174.600 -0.004 0.000 1.088 112 S CA -0.349 57.848 58.200 -0.005 0.000 1.304 112 S CB -0.034 63.164 63.200 -0.003 0.000 2.087 112 S HN -0.588 7.718 8.310 -0.007 0.000 0.718 113 S N 2.474 118.172 115.700 -0.004 0.000 2.356 113 S HA -0.110 4.359 4.470 -0.003 0.000 0.223 113 S C 1.035 175.632 174.600 -0.004 0.000 1.032 113 S CA 0.479 58.677 58.200 -0.003 0.000 1.005 113 S CB -0.057 63.142 63.200 -0.002 0.000 0.867 113 S HN 0.041 8.349 8.310 -0.003 0.000 0.449 114 G N 0.000 108.797 108.800 -0.006 0.000 5.446 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 114 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 114 G HN 0.000 8.286 8.290 -0.006 0.000 0.925