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 2ppi_1_A DATA FIRST_RESID 1 DATA SEQUENCE YFQSMAVSDP QHAARLLRAL SSFREXXRFC DAHLVLDGEE IPVQKNILAA DATA SEQUENCE ASPYIRTKLN YNPXXXXXST YKIELEGISV MVMREILDYI FSGQIRLNED DATA SEQUENCE TIQDVVQAAD LLLLTDLKTL CCEFL 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.899 175.900 -0.002 0.000 1.272 1 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 1 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 2 F N 0.280 120.335 119.950 0.176 0.000 2.495 2 F HA 0.911 5.437 4.527 -0.001 0.000 0.327 2 F C -0.479 175.362 175.800 0.068 0.000 1.103 2 F CA -0.319 57.734 58.000 0.089 0.000 0.949 2 F CB 1.164 40.198 39.000 0.058 0.000 1.142 2 F HN 0.672 nan 8.300 nan 0.000 0.457 3 Q N 1.470 121.299 119.800 0.049 0.000 2.304 3 Q HA 0.732 5.072 4.340 -0.001 0.000 0.270 3 Q C -0.567 175.444 176.000 0.019 0.000 1.035 3 Q CA -0.436 55.387 55.803 0.034 0.000 0.781 3 Q CB 1.305 30.068 28.738 0.042 0.000 1.261 3 Q HN 2.359 nan 8.270 nan 0.000 0.444 4 S N -0.139 115.567 115.700 0.009 0.000 2.568 4 S HA 0.910 5.380 4.470 -0.001 0.000 0.293 4 S C -0.331 174.269 174.600 0.000 0.000 1.089 4 S CA -0.494 57.708 58.200 0.004 0.000 0.945 4 S CB 1.978 65.178 63.200 0.001 0.000 1.077 4 S HN 1.617 nan 8.310 nan 0.000 0.485 5 M N 1.527 121.126 119.600 -0.002 0.000 2.572 5 M HA 0.853 5.333 4.480 -0.001 0.000 0.299 5 M C -1.476 174.818 176.300 -0.009 0.000 1.205 5 M CA -0.442 54.855 55.300 -0.005 0.000 0.876 5 M CB 1.447 34.045 32.600 -0.003 0.000 1.728 5 M HN 1.663 nan 8.290 nan 0.000 0.458 6 A N 3.185 125.999 122.820 -0.011 0.000 2.323 6 A HA 0.731 5.050 4.320 -0.001 0.000 0.305 6 A C -1.106 176.469 177.584 -0.015 0.000 1.275 6 A CA -0.553 51.475 52.037 -0.015 0.000 0.804 6 A CB 0.524 19.515 19.000 -0.015 0.000 1.152 6 A HN 1.142 nan 8.150 nan 0.000 0.487 7 V N 1.665 121.568 119.914 -0.019 0.000 2.427 7 V HA 0.639 4.759 4.120 -0.001 0.000 0.286 7 V C 0.565 176.644 176.094 -0.025 0.000 1.034 7 V CA -0.412 61.878 62.300 -0.018 0.000 0.893 7 V CB 1.553 33.366 31.823 -0.016 0.000 0.982 7 V HN 0.796 nan 8.190 nan 0.000 0.452 8 S N 2.273 117.961 115.700 -0.019 0.000 2.478 8 S HA 0.406 4.876 4.470 -0.001 0.000 0.312 8 S C -1.008 173.586 174.600 -0.010 0.000 1.094 8 S CA -0.587 57.601 58.200 -0.020 0.000 1.081 8 S CB 1.155 64.348 63.200 -0.013 0.000 1.007 8 S HN 0.871 nan 8.310 nan 0.000 0.475 9 D N 4.823 125.218 120.400 -0.009 0.000 2.454 9 D HA 0.390 5.029 4.640 -0.001 0.000 0.225 9 D C -1.376 174.953 176.300 0.048 0.000 1.081 9 D CA -2.052 51.959 54.000 0.018 0.000 0.864 9 D CB 1.623 42.436 40.800 0.022 0.000 1.040 9 D HN 0.308 nan 8.370 nan 0.000 0.517 10 P HA -0.044 nan 4.420 nan 0.000 0.236 10 P C 0.760 178.081 177.300 0.033 0.000 1.177 10 P CA 0.352 63.472 63.100 0.032 0.000 0.773 10 P CB 0.552 32.262 31.700 0.016 0.000 0.878 11 Q N -1.356 118.466 119.800 0.037 0.000 2.403 11 Q HA -0.038 4.301 4.340 -0.001 0.000 0.203 11 Q C 1.964 177.977 176.000 0.021 0.000 0.932 11 Q CA 0.689 56.503 55.803 0.018 0.000 0.945 11 Q CB -1.202 27.543 28.738 0.011 0.000 1.045 11 Q HN 0.620 nan 8.270 nan 0.000 0.511 12 H N 1.187 120.243 119.070 -0.023 0.000 2.321 12 H HA -0.008 4.548 4.556 -0.001 0.000 0.300 12 H C 2.101 177.408 175.328 -0.034 0.000 1.087 12 H CA 2.094 58.127 56.048 -0.026 0.000 1.319 12 H CB -0.338 29.412 29.762 -0.021 0.000 1.379 12 H HN 0.354 nan 8.280 nan 0.000 0.501 13 A N 1.083 123.821 122.820 -0.137 0.000 1.908 13 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 13 A C 2.653 180.119 177.584 -0.196 0.000 1.181 13 A CA 2.027 53.952 52.037 -0.186 0.000 0.627 13 A CB -1.480 17.489 19.000 -0.052 0.000 0.818 13 A HN 0.664 nan 8.150 nan 0.000 0.445 14 A N -0.408 122.332 122.820 -0.133 0.000 1.877 14 A HA -0.177 4.142 4.320 -0.001 0.000 0.216 14 A C 2.248 179.750 177.584 -0.137 0.000 1.186 14 A CA 1.888 53.856 52.037 -0.115 0.000 0.620 14 A CB -0.527 18.428 19.000 -0.075 0.000 0.822 14 A HN 0.559 nan 8.150 nan 0.000 0.443 15 R N -0.943 119.467 120.500 -0.149 0.000 2.083 15 R HA -0.149 4.191 4.340 -0.001 0.000 0.237 15 R C 2.056 178.234 176.300 -0.203 0.000 1.137 15 R CA 1.765 57.774 56.100 -0.151 0.000 0.951 15 R CB -0.470 29.759 30.300 -0.118 0.000 0.851 15 R HN 0.425 nan 8.270 nan 0.000 0.434 16 L N 0.620 121.656 121.223 -0.313 0.000 2.042 16 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 16 L C 2.068 178.807 176.870 -0.217 0.000 1.076 16 L CA 1.436 56.103 54.840 -0.290 0.000 0.749 16 L CB -0.564 41.262 42.059 -0.389 0.000 0.893 16 L HN 0.275 nan 8.230 nan 0.000 0.432 17 L N -0.427 120.683 121.223 -0.189 0.000 2.079 17 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 17 L C 2.673 179.481 176.870 -0.103 0.000 1.081 17 L CA 1.738 56.499 54.840 -0.131 0.000 0.752 17 L CB -0.609 41.372 42.059 -0.130 0.000 0.896 17 L HN 0.248 nan 8.230 nan 0.000 0.433 18 R N -1.197 119.227 120.500 -0.128 0.000 2.092 18 R HA -0.078 4.261 4.340 -0.001 0.000 0.231 18 R C 2.210 178.383 176.300 -0.212 0.000 1.119 18 R CA 1.162 57.184 56.100 -0.129 0.000 0.970 18 R CB -0.489 29.746 30.300 -0.108 0.000 0.864 18 R HN 0.487 nan 8.270 nan 0.000 0.440 19 A N 1.046 123.703 122.820 -0.273 0.000 1.930 19 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 19 A C 2.124 179.212 177.584 -0.827 0.000 1.175 19 A CA 1.008 52.774 52.037 -0.452 0.000 0.627 19 A CB -0.433 18.353 19.000 -0.356 0.000 0.815 19 A HN 0.173 nan 8.150 nan 0.000 0.443 20 L N -0.832 120.055 121.223 -0.560 0.000 2.083 20 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 20 L C 2.853 179.543 176.870 -0.299 0.000 1.083 20 L CA 1.356 55.916 54.840 -0.467 0.000 0.752 20 L CB -0.413 41.607 42.059 -0.065 0.000 0.899 20 L HN 0.451 nan 8.230 nan 0.000 0.433 21 S N -0.541 115.052 115.700 -0.179 0.000 2.383 21 S HA -0.190 4.280 4.470 -0.001 0.000 0.229 21 S C 2.157 176.579 174.600 -0.295 0.000 1.030 21 S CA 1.690 59.744 58.200 -0.244 0.000 1.002 21 S CB -0.085 63.057 63.200 -0.096 0.000 0.829 21 S HN 0.455 nan 8.310 nan 0.000 0.467 22 S N 0.777 116.294 115.700 -0.304 0.000 2.419 22 S HA -0.015 4.454 4.470 -0.001 0.000 0.235 22 S C 1.084 175.698 174.600 0.023 0.000 1.019 22 S CA 0.874 58.969 58.200 -0.173 0.000 0.982 22 S CB -0.381 62.702 63.200 -0.196 0.000 0.789 22 S HN 0.578 nan 8.310 nan 0.000 0.490 23 F N 1.625 121.488 119.950 -0.143 0.000 2.797 23 F HA 0.254 4.780 4.527 -0.000 0.000 0.302 23 F C 1.828 177.592 175.800 -0.059 0.000 1.130 23 F CA -0.646 57.300 58.000 -0.090 0.000 1.387 23 F CB -0.709 38.125 39.000 -0.277 0.000 1.107 23 F HN 0.099 nan 8.300 nan 0.000 0.577 24 R N 0.799 121.286 120.500 -0.022 0.000 2.341 24 R HA -0.019 4.321 4.340 -0.001 0.000 0.213 24 R C 0.999 177.298 176.300 -0.002 0.000 1.082 24 R CA 0.977 57.011 56.100 -0.109 0.000 1.017 24 R CB -0.689 29.418 30.300 -0.321 0.000 0.860 24 R HN 0.437 nan 8.270 nan 0.000 0.473 29 F N 0.734 120.621 119.950 -0.105 0.000 2.622 29 F HA 0.410 4.937 4.527 -0.000 0.000 0.288 29 F C 0.456 176.243 175.800 -0.022 0.000 1.120 29 F CA -0.194 57.757 58.000 -0.083 0.000 1.423 29 F CB 0.631 39.564 39.000 -0.112 0.000 1.127 29 F HN -0.039 nan 8.300 nan 0.000 0.588 30 C N 1.704 121.082 119.300 0.129 0.000 2.638 30 C HA 0.289 4.749 4.460 -0.001 0.000 0.410 30 C C 1.565 176.555 174.990 -0.001 0.000 1.404 30 C CA 0.857 59.912 59.018 0.061 0.000 1.651 30 C CB -0.920 26.829 27.740 0.014 0.000 2.495 30 C HN 0.679 nan 8.230 nan 0.000 0.606 31 D N 1.215 121.625 120.400 0.017 0.000 2.417 31 D HA 0.554 5.194 4.640 -0.001 0.000 0.207 31 D C 0.421 176.730 176.300 0.016 0.000 1.075 31 D CA 0.865 54.870 54.000 0.008 0.000 0.851 31 D CB 0.428 41.247 40.800 0.031 0.000 0.976 31 D HN 1.027 nan 8.370 nan 0.000 0.505 32 A N -0.826 121.983 122.820 -0.017 0.000 2.586 32 A HA 0.674 4.993 4.320 -0.001 0.000 0.290 32 A C -1.807 175.701 177.584 -0.126 0.000 1.086 32 A CA -0.649 51.404 52.037 0.027 0.000 0.665 32 A CB 0.926 20.055 19.000 0.215 0.000 1.279 32 A HN 0.340 nan 8.150 nan 0.000 0.423 33 H N -0.010 119.099 119.070 0.066 0.000 2.505 33 H HA 0.549 5.105 4.556 -0.001 0.000 0.338 33 H C -0.710 174.626 175.328 0.013 0.000 1.057 33 H CA -0.529 55.540 56.048 0.034 0.000 1.202 33 H CB 1.495 31.264 29.762 0.013 0.000 1.466 33 H HN 0.516 nan 8.280 nan 0.000 0.499 34 L N 4.027 125.346 121.223 0.160 0.000 2.360 34 L HA 0.163 4.502 4.340 -0.001 0.000 0.276 34 L C -0.357 176.554 176.870 0.069 0.000 1.121 34 L CA -0.538 54.357 54.840 0.092 0.000 0.845 34 L CB 0.657 42.770 42.059 0.090 0.000 1.143 34 L HN 0.388 nan 8.230 nan 0.000 0.452 35 V N 5.420 125.352 119.914 0.031 0.000 2.277 35 V HA 0.446 4.565 4.120 -0.001 0.000 0.269 35 V C 0.450 176.552 176.094 0.014 0.000 1.036 35 V CA -0.313 61.992 62.300 0.008 0.000 0.821 35 V CB 1.076 32.890 31.823 -0.014 0.000 1.052 35 V HN 0.536 nan 8.190 nan 0.000 0.462 36 L N 2.308 123.542 121.223 0.019 0.000 2.365 36 L HA 0.820 5.160 4.340 -0.001 0.000 0.273 36 L C 0.379 177.257 176.870 0.013 0.000 1.000 36 L CA -0.567 54.286 54.840 0.023 0.000 0.819 36 L CB 1.096 43.176 42.059 0.035 0.000 1.284 36 L HN 0.716 nan 8.230 nan 0.000 0.418 37 D N 2.030 122.438 120.400 0.012 0.000 3.528 37 D HA -0.218 4.422 4.640 -0.001 0.000 0.163 37 D C 1.081 177.380 176.300 -0.002 0.000 1.069 37 D CA 2.535 56.539 54.000 0.006 0.000 1.082 37 D CB -0.601 40.202 40.800 0.006 0.000 0.538 37 D HN 1.359 nan 8.370 nan 0.000 0.579 38 G N 0.504 109.301 108.800 -0.006 0.000 3.523 38 G HA2 0.438 4.398 3.960 -0.001 0.000 0.270 38 G HA3 0.438 4.398 3.960 -0.001 0.000 0.270 38 G C 0.229 175.116 174.900 -0.021 0.000 1.134 38 G CA 1.048 46.139 45.100 -0.014 0.000 0.825 38 G HN 0.676 nan 8.290 nan 0.000 0.534 39 E N 0.442 120.634 120.200 -0.014 0.000 2.204 39 E HA 0.642 4.991 4.350 -0.001 0.000 0.276 39 E C -0.680 175.906 176.600 -0.023 0.000 0.974 39 E CA -0.714 55.676 56.400 -0.017 0.000 0.815 39 E CB 1.105 30.805 29.700 -0.000 0.000 1.119 39 E HN 0.463 nan 8.360 nan 0.000 0.393 40 E N 0.670 120.841 120.200 -0.048 0.000 2.176 40 E HA 0.498 4.847 4.350 -0.001 0.000 0.267 40 E C -0.758 175.851 176.600 0.014 0.000 0.893 40 E CA -0.490 55.869 56.400 -0.068 0.000 0.761 40 E CB 1.788 31.326 29.700 -0.270 0.000 1.133 40 E HN 0.562 nan 8.360 nan 0.000 0.409 41 I N 5.240 125.873 120.570 0.106 0.000 2.390 41 I HA 0.256 4.426 4.170 -0.001 0.000 0.283 41 I C -2.241 174.018 176.117 0.237 0.000 1.016 41 I CA -2.474 58.912 61.300 0.143 0.000 1.151 41 I CB 1.307 39.369 38.000 0.103 0.000 1.293 41 I HN 0.186 nan 8.210 nan 0.000 0.458 42 P HA 0.078 nan 4.420 nan 0.000 0.265 42 P C -0.568 176.782 177.300 0.084 0.000 1.193 42 P CA 0.154 63.344 63.100 0.150 0.000 0.765 42 P CB 1.638 33.401 31.700 0.104 0.000 0.823 43 V N 3.707 123.653 119.914 0.053 0.000 3.087 43 V HA 0.195 4.314 4.120 -0.001 0.000 0.306 43 V C -0.528 175.637 176.094 0.118 0.000 1.187 43 V CA -0.710 61.657 62.300 0.111 0.000 0.999 43 V CB 2.640 34.543 31.823 0.133 0.000 1.049 43 V HN 0.426 nan 8.190 nan 0.000 0.431 44 Q N 3.071 122.982 119.800 0.186 0.000 2.349 44 Q HA 0.299 4.638 4.340 -0.001 0.000 0.254 44 Q C 0.763 176.854 176.000 0.151 0.000 0.980 44 Q CA -0.202 55.714 55.803 0.188 0.000 0.924 44 Q CB 1.521 30.415 28.738 0.260 0.000 1.209 44 Q HN 0.607 nan 8.270 nan 0.000 0.445 45 K N 3.016 123.481 120.400 0.108 0.000 2.002 45 K HA -0.231 4.089 4.320 -0.001 0.000 0.209 45 K C 1.509 178.143 176.600 0.057 0.000 1.048 45 K CA 2.000 58.337 56.287 0.083 0.000 0.930 45 K CB 0.140 32.671 32.500 0.051 0.000 0.714 45 K HN 0.674 nan 8.250 nan 0.000 0.438 46 N N 1.257 119.986 118.700 0.048 0.000 2.166 46 N HA -0.200 4.540 4.740 -0.001 0.000 0.186 46 N C 1.816 177.332 175.510 0.010 0.000 1.019 46 N CA 1.684 54.750 53.050 0.026 0.000 0.856 46 N CB -0.667 37.837 38.487 0.027 0.000 0.993 46 N HN 0.337 nan 8.380 nan 0.000 0.426 47 I N 0.503 121.081 120.570 0.014 0.000 2.315 47 I HA -0.122 4.047 4.170 -0.001 0.000 0.248 47 I C 2.302 178.366 176.117 -0.087 0.000 1.117 47 I CA 0.666 61.927 61.300 -0.065 0.000 1.404 47 I CB -0.132 37.809 38.000 -0.098 0.000 1.071 47 I HN 0.061 nan 8.210 nan 0.000 0.419 48 L N 0.419 121.634 121.223 -0.013 0.000 2.109 48 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 48 L C 2.853 179.728 176.870 0.008 0.000 1.086 48 L CA 1.346 56.188 54.840 0.004 0.000 0.760 48 L CB -0.869 41.224 42.059 0.057 0.000 0.910 48 L HN 0.247 nan 8.230 nan 0.000 0.437 49 A N 0.263 123.091 122.820 0.013 0.000 1.933 49 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 49 A C 2.530 180.119 177.584 0.008 0.000 1.175 49 A CA 1.614 53.659 52.037 0.013 0.000 0.628 49 A CB -0.474 18.534 19.000 0.014 0.000 0.814 49 A HN 0.393 nan 8.150 nan 0.000 0.444 50 A N -0.385 122.429 122.820 -0.009 0.000 1.930 50 A HA 0.224 4.544 4.320 -0.001 0.000 0.217 50 A C 2.416 179.989 177.584 -0.018 0.000 1.175 50 A CA 1.954 53.980 52.037 -0.018 0.000 0.627 50 A CB -0.737 18.238 19.000 -0.040 0.000 0.815 50 A HN 0.954 nan 8.150 nan 0.000 0.443 51 A N -1.331 121.473 122.820 -0.027 0.000 1.903 51 A HA 0.267 4.587 4.320 -0.001 0.000 0.213 51 A C 1.530 179.136 177.584 0.037 0.000 1.185 51 A CA 1.231 53.261 52.037 -0.012 0.000 0.628 51 A CB -0.343 18.632 19.000 -0.042 0.000 0.830 51 A HN 0.571 nan 8.150 nan 0.000 0.446 52 S N -0.292 115.435 115.700 0.045 0.000 2.498 52 S HA 0.494 4.963 4.470 -0.001 0.000 0.324 52 S C -2.116 172.536 174.600 0.086 0.000 1.071 52 S CA -1.633 56.616 58.200 0.082 0.000 1.113 52 S CB 1.224 64.486 63.200 0.103 0.000 0.976 52 S HN 0.037 nan 8.310 nan 0.000 0.462 53 P HA -0.129 nan 4.420 nan 0.000 0.218 53 P C 0.962 178.359 177.300 0.162 0.000 1.148 53 P CA 0.747 63.909 63.100 0.104 0.000 0.822 53 P CB -0.061 31.695 31.700 0.093 0.000 0.784 54 Y N 0.553 120.876 120.300 0.039 0.000 2.114 54 Y HA -0.182 4.368 4.550 -0.001 0.000 0.284 54 Y C 2.039 177.974 175.900 0.059 0.000 1.143 54 Y CA 1.199 59.324 58.100 0.042 0.000 1.135 54 Y CB -1.170 37.309 38.460 0.031 0.000 0.980 54 Y HN -0.145 nan 8.280 nan 0.000 0.499 55 I N -0.773 119.731 120.570 -0.110 0.000 2.252 55 I HA -0.327 3.842 4.170 -0.001 0.000 0.245 55 I C 2.809 178.886 176.117 -0.066 0.000 1.102 55 I CA 1.449 62.635 61.300 -0.190 0.000 1.385 55 I CB -0.612 37.347 38.000 -0.069 0.000 1.064 55 I HN 0.010 nan 8.210 nan 0.000 0.414 56 R N 0.597 121.099 120.500 0.005 0.000 2.094 56 R HA -0.199 4.141 4.340 -0.001 0.000 0.239 56 R C 2.348 178.679 176.300 0.051 0.000 1.137 56 R CA 2.513 58.630 56.100 0.029 0.000 0.943 56 R CB -1.524 28.801 30.300 0.042 0.000 0.850 56 R HN 0.498 nan 8.270 nan 0.000 0.433 57 T N 0.138 114.744 114.554 0.087 0.000 2.777 57 T HA -0.069 4.280 4.350 -0.001 0.000 0.266 57 T C 1.953 176.771 174.700 0.197 0.000 1.040 57 T CA 1.705 63.910 62.100 0.175 0.000 1.141 57 T CB -0.353 68.648 68.868 0.222 0.000 0.868 57 T HN 0.487 nan 8.240 nan 0.000 0.444 58 K N 0.715 121.136 120.400 0.036 0.000 2.063 58 K HA -0.091 4.229 4.320 -0.001 0.000 0.208 58 K C 2.146 178.800 176.600 0.090 0.000 1.048 58 K CA 1.026 57.311 56.287 -0.004 0.000 0.928 58 K CB -0.400 31.933 32.500 -0.279 0.000 0.713 58 K HN 0.131 nan 8.250 nan 0.000 0.442 59 L N 1.319 122.588 121.223 0.077 0.000 2.141 59 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 59 L C 2.176 179.083 176.870 0.061 0.000 1.094 59 L CA 1.428 56.337 54.840 0.115 0.000 0.763 59 L CB -1.287 40.816 42.059 0.073 0.000 0.908 59 L HN 0.452 nan 8.230 nan 0.000 0.437 60 N N -1.226 117.488 118.700 0.024 0.000 2.166 60 N HA -0.165 4.574 4.740 -0.001 0.000 0.186 60 N C 1.643 177.042 175.510 -0.185 0.000 1.019 60 N CA 1.700 54.682 53.050 -0.113 0.000 0.856 60 N CB -0.223 38.143 38.487 -0.201 0.000 0.993 60 N HN 0.566 nan 8.380 nan 0.000 0.426 61 Y N -0.767 119.554 120.300 0.036 0.000 2.497 61 Y HA 0.192 4.741 4.550 -0.001 0.000 0.265 61 Y C 0.511 176.440 175.900 0.047 0.000 1.111 61 Y CA -0.091 58.032 58.100 0.038 0.000 1.288 61 Y CB 0.477 38.959 38.460 0.038 0.000 1.082 61 Y HN -0.091 nan 8.280 nan 0.000 0.536 62 N N 1.032 119.847 118.700 0.192 0.000 2.791 62 N HA 0.209 4.949 4.740 -0.001 0.000 0.265 62 N C -3.032 172.622 175.510 0.238 0.000 1.580 62 N CA -1.963 51.182 53.050 0.159 0.000 0.809 62 N CB 0.778 39.326 38.487 0.102 0.000 1.178 62 N HN -0.074 nan 8.380 nan 0.000 0.499 70 T N 3.113 117.723 114.554 0.095 0.000 2.832 70 T HA 0.309 4.658 4.350 -0.001 0.000 0.296 70 T C -0.501 174.291 174.700 0.153 0.000 0.968 70 T CA 0.146 62.322 62.100 0.127 0.000 1.107 70 T CB 0.134 69.115 68.868 0.188 0.000 0.916 70 T HN 0.462 nan 8.240 nan 0.000 0.517 71 Y N 3.207 123.526 120.300 0.031 0.000 2.336 71 Y HA 0.355 4.904 4.550 -0.001 0.000 0.335 71 Y C 0.090 176.021 175.900 0.052 0.000 1.046 71 Y CA -0.426 57.691 58.100 0.029 0.000 1.198 71 Y CB 0.462 38.925 38.460 0.006 0.000 1.182 71 Y HN 0.282 nan 8.280 nan 0.000 0.502 72 K N 5.536 125.612 120.400 -0.539 0.000 2.221 72 K HA 0.818 5.138 4.320 -0.001 0.000 0.258 72 K C -0.406 175.900 176.600 -0.489 0.000 0.944 72 K CA -0.047 56.042 56.287 -0.329 0.000 0.823 72 K CB 1.189 33.592 32.500 -0.163 0.000 1.113 72 K HN 0.715 nan 8.250 nan 0.000 0.431 73 I N 0.323 120.759 120.570 -0.225 0.000 2.359 73 I HA 0.769 4.938 4.170 -0.001 0.000 0.284 73 I C 0.407 176.479 176.117 -0.075 0.000 1.018 73 I CA -0.981 60.229 61.300 -0.150 0.000 1.173 73 I CB 0.097 38.068 38.000 -0.048 0.000 1.326 73 I HN 0.910 nan 8.210 nan 0.000 0.462 74 E N 4.464 124.620 120.200 -0.073 0.000 2.331 74 E HA 0.810 5.160 4.350 -0.001 0.000 0.272 74 E C -0.686 175.923 176.600 0.014 0.000 1.036 74 E CA -0.402 55.983 56.400 -0.026 0.000 0.864 74 E CB 1.561 31.247 29.700 -0.023 0.000 1.035 74 E HN 1.118 nan 8.360 nan 0.000 0.408 75 L N 1.964 123.209 121.223 0.037 0.000 2.588 75 L HA 0.432 4.772 4.340 -0.001 0.000 0.256 75 L C 0.978 177.882 176.870 0.057 0.000 1.083 75 L CA 0.190 55.075 54.840 0.075 0.000 0.909 75 L CB 1.446 43.555 42.059 0.084 0.000 1.121 75 L HN 0.803 nan 8.230 nan 0.000 0.470 76 E N 0.685 120.915 120.200 0.050 0.000 2.474 76 E HA 0.241 4.590 4.350 -0.001 0.000 0.195 76 E C 1.355 177.972 176.600 0.029 0.000 1.039 76 E CA 0.605 57.025 56.400 0.032 0.000 0.881 76 E CB 0.734 30.448 29.700 0.022 0.000 0.970 76 E HN 0.692 nan 8.360 nan 0.000 0.486 77 G N 0.342 109.164 108.800 0.037 0.000 3.314 77 G HA2 0.447 4.406 3.960 -0.001 0.000 0.238 77 G HA3 0.447 4.406 3.960 -0.001 0.000 0.238 77 G C 0.333 175.245 174.900 0.020 0.000 1.184 77 G CA 0.024 45.137 45.100 0.022 0.000 0.806 77 G HN 0.396 nan 8.290 nan 0.000 0.536 78 I N 0.744 121.331 120.570 0.029 0.000 2.692 78 I HA 0.220 4.390 4.170 -0.001 0.000 0.293 78 I C 0.044 176.177 176.117 0.027 0.000 1.200 78 I CA -0.971 60.346 61.300 0.028 0.000 1.036 78 I CB 2.400 40.425 38.000 0.042 0.000 1.258 78 I HN 0.057 nan 8.210 nan 0.000 0.421 79 S N 3.640 119.352 115.700 0.021 0.000 2.600 79 S HA 0.256 4.726 4.470 -0.001 0.000 0.265 79 S C 0.969 175.585 174.600 0.026 0.000 1.325 79 S CA -0.731 57.480 58.200 0.020 0.000 1.002 79 S CB 1.690 64.899 63.200 0.014 0.000 0.921 79 S HN 0.402 nan 8.310 nan 0.000 0.554 80 V N 1.226 121.155 119.914 0.024 0.000 2.427 80 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 80 V C 3.242 179.354 176.094 0.031 0.000 1.051 80 V CA 2.680 64.997 62.300 0.029 0.000 1.048 80 V CB -1.585 30.252 31.823 0.023 0.000 0.666 80 V HN 0.944 nan 8.190 nan 0.000 0.456 81 M N -0.664 118.951 119.600 0.025 0.000 2.086 81 M HA -0.122 4.358 4.480 -0.001 0.000 0.261 81 M C 2.369 178.686 176.300 0.029 0.000 1.067 81 M CA 2.529 57.844 55.300 0.025 0.000 1.116 81 M CB -1.556 31.055 32.600 0.018 0.000 1.348 81 M HN 0.240 nan 8.290 nan 0.000 0.407 82 V N -0.038 119.892 119.914 0.027 0.000 2.307 82 V HA -0.280 3.839 4.120 -0.001 0.000 0.245 82 V C 2.581 178.699 176.094 0.040 0.000 1.045 82 V CA 2.299 64.614 62.300 0.026 0.000 1.024 82 V CB -0.719 31.114 31.823 0.017 0.000 0.651 82 V HN 0.824 nan 8.190 nan 0.000 0.449 83 M N 0.040 119.668 119.600 0.047 0.000 2.149 83 M HA -0.142 4.338 4.480 -0.001 0.000 0.261 83 M C 2.143 178.491 176.300 0.081 0.000 1.064 83 M CA 1.773 57.112 55.300 0.065 0.000 1.102 83 M CB -0.608 32.032 32.600 0.066 0.000 1.369 83 M HN 0.126 nan 8.290 nan 0.000 0.408 84 R N -0.456 120.085 120.500 0.069 0.000 2.115 84 R HA -0.094 4.245 4.340 -0.001 0.000 0.230 84 R C 1.883 178.235 176.300 0.086 0.000 1.111 84 R CA 1.235 57.380 56.100 0.075 0.000 0.976 84 R CB -0.323 30.010 30.300 0.054 0.000 0.870 84 R HN 0.458 nan 8.270 nan 0.000 0.445 85 E N 0.589 120.834 120.200 0.075 0.000 2.158 85 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 85 E C 2.051 178.722 176.600 0.118 0.000 0.982 85 E CA 0.755 57.204 56.400 0.082 0.000 0.823 85 E CB 0.029 29.761 29.700 0.053 0.000 0.766 85 E HN 0.383 nan 8.360 nan 0.000 0.468 86 I N 0.926 121.562 120.570 0.109 0.000 2.202 86 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 86 I C 2.464 178.710 176.117 0.215 0.000 1.091 86 I CA 0.783 62.169 61.300 0.143 0.000 1.368 86 I CB -0.273 37.780 38.000 0.089 0.000 1.058 86 I HN 0.044 nan 8.210 nan 0.000 0.410 87 L N 0.402 121.740 121.223 0.192 0.000 2.042 87 L HA -0.269 4.070 4.340 -0.001 0.000 0.210 87 L C 2.163 179.226 176.870 0.321 0.000 1.076 87 L CA 1.335 56.333 54.840 0.263 0.000 0.749 87 L CB -0.746 41.463 42.059 0.250 0.000 0.893 87 L HN 0.258 nan 8.230 nan 0.000 0.432 88 D N -0.914 119.621 120.400 0.225 0.000 2.123 88 D HA -0.255 4.385 4.640 -0.001 0.000 0.196 88 D C 1.859 178.273 176.300 0.190 0.000 0.992 88 D CA 1.306 55.422 54.000 0.193 0.000 0.833 88 D CB -0.249 40.628 40.800 0.129 0.000 0.954 88 D HN 0.341 nan 8.370 nan 0.000 0.455 89 Y N 1.224 121.567 120.300 0.073 0.000 2.128 89 Y HA -0.184 4.366 4.550 -0.001 0.000 0.284 89 Y C 2.181 178.084 175.900 0.004 0.000 1.154 89 Y CA 1.382 59.502 58.100 0.034 0.000 1.149 89 Y CB -0.451 38.020 38.460 0.019 0.000 0.976 89 Y HN -0.076 nan 8.280 nan 0.000 0.505 90 I N -0.812 119.730 120.570 -0.047 0.000 2.264 90 I HA -0.327 3.843 4.170 -0.001 0.000 0.248 90 I C 1.350 177.183 176.117 -0.473 0.000 1.111 90 I CA 1.489 62.614 61.300 -0.292 0.000 1.382 90 I CB -0.389 37.482 38.000 -0.215 0.000 1.060 90 I HN 0.145 nan 8.210 nan 0.000 0.418 91 F N -0.355 119.528 119.950 -0.112 0.000 2.692 91 F HA 0.024 4.551 4.527 -0.001 0.000 0.303 91 F C 1.900 177.619 175.800 -0.135 0.000 1.114 91 F CA 0.432 58.364 58.000 -0.112 0.000 1.361 91 F CB 0.116 39.074 39.000 -0.070 0.000 1.063 91 F HN 0.107 nan 8.300 nan 0.000 0.550 92 S N -2.889 112.764 115.700 -0.078 0.000 2.597 92 S HA 0.371 4.841 4.470 -0.001 0.000 0.275 92 S C 1.511 176.008 174.600 -0.172 0.000 1.040 92 S CA 0.433 58.583 58.200 -0.084 0.000 1.187 92 S CB 0.501 63.694 63.200 -0.013 0.000 0.988 92 S HN 0.359 nan 8.310 nan 0.000 0.490 93 G N 1.420 110.009 108.800 -0.352 0.000 2.175 93 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.244 93 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.244 93 G C -0.159 174.699 174.900 -0.069 0.000 0.982 93 G CA 0.374 45.244 45.100 -0.384 0.000 0.641 93 G HN 0.894 nan 8.290 nan 0.000 0.527 94 Q N 0.316 120.134 119.800 0.030 0.000 2.293 94 Q HA 0.741 5.081 4.340 -0.001 0.000 0.261 94 Q C -0.586 175.566 176.000 0.253 0.000 0.960 94 Q CA -0.891 54.998 55.803 0.143 0.000 0.882 94 Q CB 1.063 29.842 28.738 0.069 0.000 1.275 94 Q HN 0.407 nan 8.270 nan 0.000 0.445 95 I N 3.576 124.287 120.570 0.234 0.000 2.530 95 I HA 0.472 4.642 4.170 -0.001 0.000 0.297 95 I C -0.790 175.370 176.117 0.072 0.000 1.011 95 I CA -1.048 60.341 61.300 0.148 0.000 1.107 95 I CB 1.579 39.595 38.000 0.026 0.000 1.285 95 I HN 0.725 nan 8.210 nan 0.000 0.436 96 R N 6.435 126.968 120.500 0.054 0.000 2.312 96 R HA 0.708 5.047 4.340 -0.001 0.000 0.311 96 R C -0.723 175.587 176.300 0.016 0.000 1.004 96 R CA -0.515 55.605 56.100 0.033 0.000 0.902 96 R CB 1.425 31.746 30.300 0.035 0.000 1.073 96 R HN 0.421 nan 8.270 nan 0.000 0.457 97 L N 0.774 122.003 121.223 0.010 0.000 2.439 97 L HA 0.456 4.796 4.340 -0.001 0.000 0.270 97 L C -0.279 176.592 176.870 0.002 0.000 0.972 97 L CA -0.967 53.874 54.840 0.001 0.000 0.836 97 L CB 1.703 43.758 42.059 -0.006 0.000 1.255 97 L HN 0.645 nan 8.230 nan 0.000 0.404 98 N N 0.817 119.518 118.700 0.000 0.000 2.563 98 N HA 0.686 5.426 4.740 -0.001 0.000 0.288 98 N C 1.418 176.927 175.510 -0.002 0.000 1.246 98 N CA 0.321 53.371 53.050 0.001 0.000 0.946 98 N CB 1.851 40.339 38.487 0.002 0.000 1.213 98 N HN 1.169 nan 8.380 nan 0.000 0.578 99 E N -0.700 119.499 120.200 -0.002 0.000 2.077 99 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 99 E C 1.710 178.308 176.600 -0.004 0.000 0.989 99 E CA 1.895 58.293 56.400 -0.003 0.000 0.800 99 E CB -1.709 27.990 29.700 -0.002 0.000 0.746 99 E HN 0.815 nan 8.360 nan 0.000 0.452 100 D N -0.534 119.864 120.400 -0.002 0.000 2.363 100 D HA 0.081 4.720 4.640 -0.001 0.000 0.226 100 D C 1.941 178.239 176.300 -0.003 0.000 1.020 100 D CA 1.509 55.508 54.000 -0.002 0.000 0.892 100 D CB -0.343 40.457 40.800 -0.001 0.000 0.900 100 D HN 0.457 nan 8.370 nan 0.000 0.531 101 T N -1.092 113.459 114.554 -0.004 0.000 3.019 101 T HA 0.086 4.436 4.350 -0.001 0.000 0.247 101 T C 2.369 177.062 174.700 -0.011 0.000 0.992 101 T CA 0.658 62.755 62.100 -0.005 0.000 1.036 101 T CB 0.112 68.979 68.868 -0.002 0.000 1.063 101 T HN 0.415 nan 8.240 nan 0.000 0.476 102 I N 2.352 122.914 120.570 -0.013 0.000 2.315 102 I HA -0.152 4.017 4.170 -0.001 0.000 0.251 102 I C 3.387 179.490 176.117 -0.023 0.000 1.125 102 I CA 1.825 63.113 61.300 -0.020 0.000 1.392 102 I CB -2.049 35.940 38.000 -0.018 0.000 1.065 102 I HN 0.644 nan 8.210 nan 0.000 0.424 103 Q N -0.029 119.760 119.800 -0.018 0.000 2.046 103 Q HA -0.291 4.049 4.340 -0.001 0.000 0.200 103 Q C 1.926 177.914 176.000 -0.020 0.000 0.975 103 Q CA 1.897 57.689 55.803 -0.019 0.000 0.836 103 Q CB -0.937 27.792 28.738 -0.015 0.000 0.896 103 Q HN 0.723 nan 8.270 nan 0.000 0.428 104 D N 0.009 120.400 120.400 -0.016 0.000 2.144 104 D HA -0.101 4.538 4.640 -0.001 0.000 0.199 104 D C 1.961 178.249 176.300 -0.019 0.000 0.984 104 D CA 1.611 55.603 54.000 -0.014 0.000 0.834 104 D CB 0.038 40.834 40.800 -0.008 0.000 0.955 104 D HN 0.361 nan 8.370 nan 0.000 0.465 105 V N 0.999 120.898 119.914 -0.025 0.000 2.358 105 V HA -0.171 3.949 4.120 -0.001 0.000 0.246 105 V C 2.700 178.763 176.094 -0.051 0.000 1.047 105 V CA 0.852 63.129 62.300 -0.038 0.000 1.035 105 V CB -0.327 31.468 31.823 -0.048 0.000 0.658 105 V HN 0.035 nan 8.190 nan 0.000 0.452 106 V N -0.032 119.854 119.914 -0.047 0.000 2.407 106 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 106 V C 3.014 179.082 176.094 -0.043 0.000 1.055 106 V CA 2.510 64.780 62.300 -0.049 0.000 1.049 106 V CB -1.084 30.715 31.823 -0.041 0.000 0.662 106 V HN 0.715 nan 8.190 nan 0.000 0.455 107 Q N -0.462 119.317 119.800 -0.034 0.000 2.079 107 Q HA -0.117 4.223 4.340 -0.001 0.000 0.200 107 Q C 2.307 178.287 176.000 -0.033 0.000 0.974 107 Q CA 2.124 57.907 55.803 -0.033 0.000 0.840 107 Q CB -1.026 27.696 28.738 -0.027 0.000 0.898 107 Q HN 0.716 nan 8.270 nan 0.000 0.430 108 A N 1.116 123.921 122.820 -0.025 0.000 1.883 108 A HA 0.166 4.486 4.320 -0.001 0.000 0.217 108 A C 2.778 180.351 177.584 -0.017 0.000 1.186 108 A CA 2.517 54.546 52.037 -0.013 0.000 0.624 108 A CB -1.035 17.963 19.000 -0.003 0.000 0.822 108 A HN 1.224 nan 8.150 nan 0.000 0.444 109 A N -0.205 122.592 122.820 -0.037 0.000 1.948 109 A HA -0.250 4.070 4.320 -0.001 0.000 0.220 109 A C 1.829 179.393 177.584 -0.034 0.000 1.177 109 A CA 2.387 54.397 52.037 -0.046 0.000 0.636 109 A CB -0.749 18.200 19.000 -0.086 0.000 0.815 109 A HN 0.599 nan 8.150 nan 0.000 0.449 110 D N -0.958 119.417 120.400 -0.042 0.000 2.084 110 D HA -0.111 4.528 4.640 -0.001 0.000 0.196 110 D C 1.963 178.220 176.300 -0.072 0.000 0.985 110 D CA 1.445 55.416 54.000 -0.049 0.000 0.826 110 D CB -0.276 40.494 40.800 -0.050 0.000 0.978 110 D HN 0.123 nan 8.370 nan 0.000 0.456 111 L N -0.050 121.122 121.223 -0.085 0.000 2.021 111 L HA -0.153 4.186 4.340 -0.001 0.000 0.215 111 L C 2.518 179.291 176.870 -0.163 0.000 1.074 111 L CA 1.454 56.201 54.840 -0.155 0.000 0.760 111 L CB -1.123 40.875 42.059 -0.102 0.000 0.889 111 L HN 0.401 nan 8.230 nan 0.000 0.433 112 L N -1.449 119.771 121.223 -0.005 0.000 2.591 112 L HA 0.169 4.509 4.340 -0.001 0.000 0.228 112 L C 1.123 178.058 176.870 0.109 0.000 1.133 112 L CA -0.044 54.876 54.840 0.134 0.000 0.880 112 L CB -0.109 42.035 42.059 0.142 0.000 1.033 112 L HN 0.288 nan 8.230 nan 0.000 0.450 113 L N -0.103 121.139 121.223 0.031 0.000 3.717 113 L HA -0.234 4.106 4.340 -0.001 0.000 0.411 113 L C -0.140 176.754 176.870 0.040 0.000 1.233 113 L CA 0.094 54.951 54.840 0.029 0.000 0.917 113 L CB -1.889 40.201 42.059 0.052 0.000 1.902 113 L HN 0.245 nan 8.230 nan 0.000 0.894 114 L N 0.045 121.286 121.223 0.030 0.000 2.387 114 L HA 0.089 4.428 4.340 -0.001 0.000 0.267 114 L C 1.683 178.556 176.870 0.005 0.000 1.197 114 L CA 0.126 54.985 54.840 0.032 0.000 1.070 114 L CB 0.862 42.934 42.059 0.022 0.000 1.349 114 L HN 0.170 nan 8.230 nan 0.000 0.422 115 T N -0.113 114.452 114.554 0.018 0.000 2.821 115 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 115 T C 1.382 176.085 174.700 0.004 0.000 1.046 115 T CA 1.496 63.600 62.100 0.007 0.000 1.139 115 T CB 0.075 68.951 68.868 0.014 0.000 0.871 115 T HN 0.546 nan 8.240 nan 0.000 0.454 116 D N 0.694 121.110 120.400 0.026 0.000 2.194 116 D HA -0.009 4.631 4.640 -0.001 0.000 0.204 116 D C 2.043 178.347 176.300 0.006 0.000 0.964 116 D CA 0.458 54.480 54.000 0.038 0.000 0.846 116 D CB -0.213 40.636 40.800 0.081 0.000 0.962 116 D HN 0.299 nan 8.370 nan 0.000 0.490 117 L N 1.719 122.907 121.223 -0.058 0.000 2.046 117 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 117 L C 2.317 179.076 176.870 -0.185 0.000 1.077 117 L CA 1.779 56.442 54.840 -0.294 0.000 0.747 117 L CB -0.743 40.997 42.059 -0.531 0.000 0.896 117 L HN -0.222 nan 8.230 nan 0.000 0.432 118 K N -1.208 119.126 120.400 -0.110 0.000 2.057 118 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 118 K C 2.118 178.686 176.600 -0.054 0.000 1.049 118 K CA 1.872 58.114 56.287 -0.075 0.000 0.931 118 K CB -1.045 31.424 32.500 -0.050 0.000 0.714 118 K HN 0.708 nan 8.250 nan 0.000 0.440 119 T N 1.185 115.717 114.554 -0.037 0.000 2.821 119 T HA -0.062 4.287 4.350 -0.001 0.000 0.267 119 T C 1.698 176.386 174.700 -0.021 0.000 1.046 119 T CA 1.401 63.489 62.100 -0.021 0.000 1.139 119 T CB -0.323 68.541 68.868 -0.006 0.000 0.871 119 T HN 0.260 nan 8.240 nan 0.000 0.454 120 L N 0.551 121.757 121.223 -0.028 0.000 2.083 120 L HA -0.042 4.298 4.340 -0.001 0.000 0.209 120 L C 2.345 179.193 176.870 -0.036 0.000 1.083 120 L CA 1.554 56.380 54.840 -0.023 0.000 0.752 120 L CB -0.581 41.466 42.059 -0.021 0.000 0.899 120 L HN 0.296 nan 8.230 nan 0.000 0.433 121 C N -2.075 117.189 119.300 -0.059 0.000 2.486 121 C HA -0.077 4.383 4.460 -0.001 0.000 0.279 121 C C 2.877 177.846 174.990 -0.035 0.000 1.302 121 C CA 0.570 59.556 59.018 -0.054 0.000 1.720 121 C CB -1.239 26.456 27.740 -0.074 0.000 2.030 121 C HN 0.716 nan 8.230 nan 0.000 0.490 122 C N 0.899 120.181 119.300 -0.032 0.000 2.435 122 C HA -0.031 4.429 4.460 -0.001 0.000 0.279 122 C C 3.012 177.992 174.990 -0.016 0.000 1.321 122 C CA 1.625 60.630 59.018 -0.022 0.000 1.752 122 C CB -1.572 26.155 27.740 -0.021 0.000 1.959 122 C HN 0.785 nan 8.230 nan 0.000 0.500 123 E N -1.042 119.149 120.200 -0.014 0.000 2.265 123 E HA -0.123 4.227 4.350 -0.001 0.000 0.196 123 E C 1.202 177.798 176.600 -0.007 0.000 0.996 123 E CA 1.183 57.579 56.400 -0.008 0.000 0.832 123 E CB -0.735 28.963 29.700 -0.004 0.000 0.756 123 E HN 0.677 nan 8.360 nan 0.000 0.491 124 F N 0.076 120.020 119.950 -0.010 0.000 2.899 124 F HA 0.588 5.114 4.527 -0.001 0.000 0.308 124 F C 0.312 176.107 175.800 -0.009 0.000 1.221 124 F CA -0.833 57.162 58.000 -0.008 0.000 1.265 124 F CB -0.933 38.062 39.000 -0.008 0.000 1.253 124 F HN 0.208 nan 8.300 nan 0.000 0.534 125 L N 0.000 121.218 121.223 -0.009 0.000 2.949 125 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 125 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 125 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 125 L HN 0.000 nan 8.230 nan 0.000 0.502