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 1po2_1_4 DATA FIRST_RESID 2 DATA SEQUENCE GAQVSSQKVG AHENSXXXXX XSTINYTTIN YYRDSASNAA SKQDFSQDPS DATA SEQUENCE KFTEPIKDVL IKTAPMLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.880 174.900 -0.033 0.000 0.946 2 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 3 A N 0.617 123.418 122.820 -0.031 0.000 2.454 3 A HA 0.619 4.939 4.320 -0.000 0.000 0.260 3 A C 0.306 177.853 177.584 -0.062 0.000 1.106 3 A CA 0.069 52.079 52.037 -0.044 0.000 0.780 3 A CB 0.725 19.706 19.000 -0.031 0.000 1.044 3 A HN 0.352 nan 8.150 nan 0.000 0.498 4 Q N 2.358 122.107 119.800 -0.086 0.000 2.296 4 Q HA 0.504 4.843 4.340 -0.000 0.000 0.257 4 Q C -1.218 174.681 176.000 -0.169 0.000 0.942 4 Q CA 0.043 55.780 55.803 -0.111 0.000 0.939 4 Q CB 1.094 29.766 28.738 -0.110 0.000 1.198 4 Q HN 0.448 nan 8.270 nan 0.000 0.429 5 V N 4.072 123.886 119.914 -0.166 0.000 2.409 5 V HA 0.641 4.761 4.120 -0.000 0.000 0.291 5 V C -0.676 175.269 176.094 -0.248 0.000 1.020 5 V CA -0.483 61.690 62.300 -0.213 0.000 0.848 5 V CB 1.638 33.389 31.823 -0.120 0.000 0.990 5 V HN 0.888 nan 8.190 nan 0.000 0.430 6 S N 2.317 117.759 115.700 -0.431 0.000 2.599 6 S HA 0.578 5.048 4.470 -0.000 0.000 0.287 6 S C -0.326 174.178 174.600 -0.159 0.000 1.105 6 S CA -0.729 57.273 58.200 -0.330 0.000 0.899 6 S CB 2.029 64.985 63.200 -0.408 0.000 1.100 6 S HN 0.614 nan 8.310 nan 0.000 0.482 7 S N 1.815 117.526 115.700 0.017 0.000 2.545 7 S HA 0.243 4.713 4.470 -0.000 0.000 0.275 7 S C -0.140 174.590 174.600 0.217 0.000 1.299 7 S CA -0.599 57.667 58.200 0.110 0.000 1.048 7 S CB 0.342 63.583 63.200 0.068 0.000 0.938 7 S HN 0.538 nan 8.310 nan 0.000 0.496 8 Q N 1.694 121.611 119.800 0.194 0.000 2.259 8 Q HA 0.217 4.557 4.340 -0.000 0.000 0.249 8 Q C -0.158 175.872 176.000 0.051 0.000 0.914 8 Q CA -0.291 55.576 55.803 0.106 0.000 0.904 8 Q CB 0.887 29.657 28.738 0.053 0.000 1.213 8 Q HN 0.449 nan 8.270 nan 0.000 0.428 9 K N 2.579 122.987 120.400 0.015 0.000 2.171 9 K HA 0.144 4.464 4.320 -0.000 0.000 0.274 9 K C -0.991 175.599 176.600 -0.017 0.000 1.110 9 K CA -0.257 56.035 56.287 0.008 0.000 0.952 9 K CB 0.194 32.692 32.500 -0.002 0.000 1.309 9 K HN 0.375 nan 8.250 nan 0.000 0.414 10 V N 5.216 125.127 119.914 -0.004 0.000 2.403 10 V HA 0.021 4.141 4.120 -0.000 0.000 0.265 10 V C 1.443 177.406 176.094 -0.217 0.000 1.034 10 V CA 0.230 62.476 62.300 -0.089 0.000 1.036 10 V CB 0.366 32.168 31.823 -0.035 0.000 1.032 10 V HN 0.996 nan 8.190 nan 0.000 0.478 11 G N 4.292 112.957 108.800 -0.226 0.000 2.587 11 G HA2 0.213 4.173 3.960 -0.000 0.000 0.197 11 G HA3 0.213 4.173 3.960 -0.000 0.000 0.197 11 G C 0.742 175.392 174.900 -0.415 0.000 1.540 11 G CA 0.305 45.269 45.100 -0.227 0.000 0.910 11 G HN 0.967 nan 8.290 nan 0.000 0.437 12 A N 1.035 123.698 122.820 -0.261 0.000 2.476 12 A HA 0.417 4.737 4.320 -0.000 0.000 0.275 12 A C -0.031 177.390 177.584 -0.272 0.000 1.133 12 A CA -0.204 51.710 52.037 -0.204 0.000 0.797 12 A CB -0.560 18.389 19.000 -0.085 0.000 1.081 12 A HN 0.548 nan 8.150 nan 0.000 0.510 13 H N 1.757 120.826 119.070 -0.001 0.000 2.481 13 H HA 0.221 4.777 4.556 -0.000 0.000 0.339 13 H C 0.261 175.589 175.328 0.001 0.000 1.131 13 H CA -0.380 55.668 56.048 0.001 0.000 1.301 13 H CB 1.192 30.955 29.762 0.002 0.000 1.476 13 H HN 0.875 nan 8.280 nan 0.000 0.529 14 E N 1.559 121.825 120.200 0.110 0.000 2.409 14 E HA -0.062 4.288 4.350 -0.000 0.000 0.257 14 E C 0.079 176.718 176.600 0.065 0.000 1.150 14 E CA -0.591 55.848 56.400 0.065 0.000 0.942 14 E CB 0.556 30.282 29.700 0.045 0.000 0.979 14 E HN 0.491 nan 8.360 nan 0.000 0.447 15 N N 1.777 120.501 118.700 0.040 0.000 2.926 15 N HA -0.001 4.739 4.740 -0.000 0.000 0.284 15 N C -0.872 174.652 175.510 0.023 0.000 1.303 15 N CA 0.216 53.282 53.050 0.028 0.000 1.062 15 N CB 0.055 38.553 38.487 0.018 0.000 1.389 15 N HN 0.165 nan 8.380 nan 0.000 0.538 24 T N 5.029 119.602 114.554 0.032 0.000 2.919 24 T HA 0.539 4.889 4.350 -0.000 0.000 0.302 24 T C 0.151 174.880 174.700 0.049 0.000 1.031 24 T CA -0.061 62.065 62.100 0.043 0.000 1.127 24 T CB -0.048 68.841 68.868 0.036 0.000 0.952 24 T HN 0.567 nan 8.240 nan 0.000 0.540 25 I N 5.246 125.853 120.570 0.063 0.000 2.359 25 I HA 0.393 4.563 4.170 -0.000 0.000 0.294 25 I C 0.223 176.392 176.117 0.087 0.000 0.987 25 I CA -1.000 60.340 61.300 0.066 0.000 1.225 25 I CB 1.407 39.447 38.000 0.065 0.000 1.366 25 I HN 0.606 nan 8.210 nan 0.000 0.466 26 N N 5.047 123.797 118.700 0.084 0.000 2.457 26 N HA 0.530 5.270 4.740 -0.000 0.000 0.290 26 N C -1.177 174.436 175.510 0.171 0.000 1.232 26 N CA -0.522 52.588 53.050 0.100 0.000 0.852 26 N CB 1.983 40.480 38.487 0.015 0.000 1.313 26 N HN 0.489 nan 8.380 nan 0.000 0.522 27 Y N -2.487 117.812 120.300 -0.002 0.000 2.545 27 Y HA 0.709 5.259 4.550 -0.000 0.000 0.348 27 Y C -0.801 175.097 175.900 -0.004 0.000 1.002 27 Y CA -0.877 57.222 58.100 -0.002 0.000 1.039 27 Y CB 0.927 39.384 38.460 -0.005 0.000 1.271 27 Y HN 0.229 nan 8.280 nan 0.000 0.467 28 T N 2.067 116.620 114.554 -0.001 0.000 2.855 28 T HA 0.644 4.994 4.350 -0.000 0.000 0.281 28 T C -0.944 173.744 174.700 -0.021 0.000 1.007 28 T CA -0.600 61.452 62.100 -0.081 0.000 1.009 28 T CB 1.480 70.336 68.868 -0.020 0.000 0.983 28 T HN 0.749 nan 8.240 nan 0.000 0.455 29 T N 2.872 117.375 114.554 -0.085 0.000 2.881 29 T HA 0.623 4.973 4.350 -0.000 0.000 0.290 29 T C -0.712 173.923 174.700 -0.109 0.000 1.000 29 T CA -0.459 61.604 62.100 -0.061 0.000 0.978 29 T CB 0.721 69.555 68.868 -0.056 0.000 0.997 29 T HN 0.421 nan 8.240 nan 0.000 0.443 30 I N 3.219 123.680 120.570 -0.183 0.000 2.466 30 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 30 I C -0.192 175.570 176.117 -0.591 0.000 1.026 30 I CA -0.794 60.348 61.300 -0.265 0.000 1.078 30 I CB 1.859 39.790 38.000 -0.114 0.000 1.249 30 I HN 0.553 nan 8.210 nan 0.000 0.429 31 N N 5.062 123.531 118.700 -0.384 0.000 2.430 31 N HA 0.176 4.916 4.740 -0.000 0.000 0.265 31 N C -0.306 175.011 175.510 -0.321 0.000 1.100 31 N CA -0.395 52.426 53.050 -0.382 0.000 0.961 31 N CB 0.942 39.350 38.487 -0.133 0.000 1.075 31 N HN 0.490 nan 8.380 nan 0.000 0.478 32 Y N 0.716 120.951 120.300 -0.107 0.000 2.517 32 Y HA 0.126 4.676 4.550 -0.000 0.000 0.281 32 Y C -0.223 175.426 175.900 -0.417 0.000 1.125 32 Y CA -0.046 57.857 58.100 -0.328 0.000 1.283 32 Y CB -0.189 37.933 38.460 -0.564 0.000 1.042 32 Y HN 0.484 nan 8.280 nan 0.000 0.547 33 Y N -0.663 119.703 120.300 0.110 0.000 2.446 33 Y HA 0.403 4.953 4.550 -0.000 0.000 0.338 33 Y C 1.483 177.405 175.900 0.036 0.000 1.055 33 Y CA -1.656 56.487 58.100 0.073 0.000 1.101 33 Y CB 1.166 39.666 38.460 0.067 0.000 1.221 33 Y HN -0.283 nan 8.280 nan 0.000 0.460 34 R N 0.499 121.116 120.500 0.196 0.000 2.115 34 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 34 R C -0.699 175.656 176.300 0.091 0.000 1.111 34 R CA 1.033 57.200 56.100 0.110 0.000 0.976 34 R CB 0.060 30.412 30.300 0.085 0.000 0.870 34 R HN 0.706 nan 8.270 nan 0.000 0.445 35 D N 0.416 120.874 120.400 0.098 0.000 2.295 35 D HA 0.045 4.685 4.640 -0.000 0.000 0.248 35 D C 0.482 176.807 176.300 0.042 0.000 1.154 35 D CA -0.021 54.009 54.000 0.050 0.000 0.857 35 D CB 1.959 42.772 40.800 0.022 0.000 1.117 35 D HN 0.079 nan 8.370 nan 0.000 0.468 36 S N 1.911 117.629 115.700 0.030 0.000 2.407 36 S HA -0.259 4.211 4.470 -0.000 0.000 0.235 36 S C 2.026 176.633 174.600 0.012 0.000 1.036 36 S CA 1.331 59.545 58.200 0.023 0.000 1.013 36 S CB -0.024 63.187 63.200 0.018 0.000 0.820 36 S HN 0.699 nan 8.310 nan 0.000 0.476 37 A N 1.379 124.199 122.820 -0.001 0.000 1.940 37 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 37 A C 2.299 179.862 177.584 -0.035 0.000 1.176 37 A CA 1.875 53.902 52.037 -0.016 0.000 0.631 37 A CB -0.851 18.134 19.000 -0.025 0.000 0.814 37 A HN 0.457 nan 8.150 nan 0.000 0.446 38 S N 0.234 115.902 115.700 -0.054 0.000 2.474 38 S HA -0.058 4.412 4.470 -0.000 0.000 0.235 38 S C 0.683 175.277 174.600 -0.009 0.000 0.997 38 S CA 0.177 58.311 58.200 -0.110 0.000 0.949 38 S CB -0.552 62.507 63.200 -0.236 0.000 0.766 38 S HN 0.722 nan 8.310 nan 0.000 0.517 39 N N 1.229 119.944 118.700 0.026 0.000 2.518 39 N HA 0.398 5.138 4.740 -0.000 0.000 0.266 39 N C 0.027 175.552 175.510 0.024 0.000 1.196 39 N CA -0.343 52.729 53.050 0.038 0.000 0.947 39 N CB 0.504 39.005 38.487 0.024 0.000 1.098 39 N HN 0.218 nan 8.380 nan 0.000 0.450 40 A N 1.388 124.226 122.820 0.029 0.000 2.387 40 A HA 0.410 4.730 4.320 -0.000 0.000 0.251 40 A C 0.179 177.774 177.584 0.017 0.000 1.113 40 A CA -0.335 51.717 52.037 0.025 0.000 0.794 40 A CB -0.009 19.011 19.000 0.033 0.000 1.069 40 A HN 0.708 nan 8.150 nan 0.000 0.506 41 A N 0.306 123.133 122.820 0.013 0.000 2.354 41 A HA 0.464 4.784 4.320 -0.000 0.000 0.281 41 A C 1.418 179.011 177.584 0.014 0.000 1.174 41 A CA 0.414 52.456 52.037 0.008 0.000 0.828 41 A CB 0.104 19.104 19.000 -0.001 0.000 1.099 41 A HN 1.672 nan 8.150 nan 0.000 0.516 42 S N 2.366 118.076 115.700 0.016 0.000 2.383 42 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 42 S C 1.141 175.752 174.600 0.019 0.000 1.030 42 S CA 1.934 60.151 58.200 0.028 0.000 1.002 42 S CB -0.380 62.828 63.200 0.012 0.000 0.829 42 S HN 0.775 nan 8.310 nan 0.000 0.467 43 K N -0.347 120.044 120.400 -0.016 0.000 3.426 43 K HA -0.193 4.127 4.320 -0.000 0.000 0.315 43 K C -0.377 176.177 176.600 -0.077 0.000 1.293 43 K CA 1.308 57.570 56.287 -0.041 0.000 0.955 43 K CB -2.248 30.229 32.500 -0.039 0.000 1.238 43 K HN 0.714 nan 8.250 nan 0.000 0.441 44 Q N 1.806 121.549 119.800 -0.095 0.000 3.027 44 Q HA 0.112 4.452 4.340 -0.000 0.000 0.260 44 Q C -0.415 175.354 176.000 -0.384 0.000 1.379 44 Q CA -0.005 55.683 55.803 -0.192 0.000 1.038 44 Q CB 0.457 29.116 28.738 -0.131 0.000 1.578 44 Q HN 0.086 nan 8.270 nan 0.000 0.571 45 D N 0.548 120.736 120.400 -0.353 0.000 2.229 45 D HA 0.297 4.937 4.640 -0.000 0.000 0.249 45 D C -0.370 175.614 176.300 -0.527 0.000 1.027 45 D CA -0.252 53.519 54.000 -0.383 0.000 0.923 45 D CB 1.065 41.782 40.800 -0.140 0.000 1.174 45 D HN 0.113 nan 8.370 nan 0.000 0.443 46 F N 0.253 120.215 119.950 0.019 0.000 2.425 46 F HA 0.271 4.797 4.527 -0.000 0.000 0.331 46 F C 1.053 176.866 175.800 0.021 0.000 1.085 46 F CA -0.461 57.550 58.000 0.018 0.000 1.028 46 F CB 1.366 40.375 39.000 0.016 0.000 1.177 46 F HN -0.034 nan 8.300 nan 0.000 0.487 47 S N 1.183 117.026 115.700 0.237 0.000 2.565 47 S HA 0.550 5.020 4.470 -0.000 0.000 0.290 47 S C -0.609 174.066 174.600 0.125 0.000 1.150 47 S CA -0.847 57.437 58.200 0.140 0.000 1.058 47 S CB 1.516 64.776 63.200 0.099 0.000 1.032 47 S HN 0.628 nan 8.310 nan 0.000 0.510 48 Q N 0.699 120.556 119.800 0.095 0.000 2.496 48 Q HA 0.587 4.927 4.340 -0.000 0.000 0.286 48 Q C -1.506 174.528 176.000 0.057 0.000 1.103 48 Q CA -1.026 54.817 55.803 0.067 0.000 0.813 48 Q CB 1.112 29.885 28.738 0.059 0.000 1.444 48 Q HN 0.533 nan 8.270 nan 0.000 0.443 49 D N 0.696 121.114 120.400 0.031 0.000 2.304 49 D HA 0.215 4.855 4.640 -0.000 0.000 0.250 49 D C -1.589 174.727 176.300 0.027 0.000 1.107 49 D CA -1.861 52.156 54.000 0.027 0.000 0.885 49 D CB 1.238 42.043 40.800 0.009 0.000 1.192 49 D HN 0.346 nan 8.370 nan 0.000 0.436 50 P HA -0.034 nan 4.420 nan 0.000 0.234 50 P C 1.047 178.366 177.300 0.032 0.000 1.167 50 P CA 0.237 63.406 63.100 0.114 0.000 0.763 50 P CB 0.152 31.939 31.700 0.146 0.000 0.835 51 S N 1.725 117.410 115.700 -0.025 0.000 2.408 51 S HA -0.269 4.201 4.470 -0.000 0.000 0.241 51 S C 1.741 176.263 174.600 -0.131 0.000 1.080 51 S CA 2.207 60.372 58.200 -0.058 0.000 1.109 51 S CB -0.770 62.394 63.200 -0.060 0.000 0.966 51 S HN 0.545 nan 8.310 nan 0.000 0.449 52 K N 0.084 120.305 120.400 -0.297 0.000 2.360 52 K HA -0.069 4.250 4.320 -0.000 0.000 0.201 52 K C 1.142 177.463 176.600 -0.466 0.000 1.046 52 K CA 1.416 57.440 56.287 -0.438 0.000 0.945 52 K CB -0.339 31.774 32.500 -0.645 0.000 0.750 52 K HN 0.387 nan 8.250 nan 0.000 0.464 53 F N 1.602 121.554 119.950 0.005 0.000 2.514 53 F HA 0.062 4.589 4.527 -0.000 0.000 0.281 53 F C 2.703 178.505 175.800 0.004 0.000 1.060 53 F CA 0.920 58.923 58.000 0.004 0.000 1.397 53 F CB -0.667 38.336 39.000 0.005 0.000 1.129 53 F HN 0.115 nan 8.300 nan 0.000 0.620 54 T N -2.171 112.483 114.554 0.167 0.000 2.978 54 T HA 0.029 4.379 4.350 -0.000 0.000 0.262 54 T C 0.835 175.565 174.700 0.050 0.000 1.063 54 T CA 0.867 63.026 62.100 0.099 0.000 1.140 54 T CB -0.272 68.646 68.868 0.082 0.000 0.886 54 T HN 0.206 nan 8.240 nan 0.000 0.470 55 E N 1.847 122.061 120.200 0.023 0.000 3.896 55 E HA 0.222 4.572 4.350 -0.000 0.000 0.217 55 E C -2.339 174.256 176.600 -0.009 0.000 1.150 55 E CA -1.575 54.828 56.400 0.006 0.000 1.338 55 E CB 1.245 30.944 29.700 -0.001 0.000 1.242 55 E HN 0.375 nan 8.360 nan 0.000 0.435 56 P HA 0.016 nan 4.420 nan 0.000 0.256 56 P C 0.228 177.521 177.300 -0.011 0.000 1.335 56 P CA 0.153 63.242 63.100 -0.018 0.000 0.808 56 P CB -0.704 30.994 31.700 -0.003 0.000 1.305 57 I N -3.477 117.089 120.570 -0.007 0.000 2.638 57 I HA 0.258 4.427 4.170 -0.000 0.000 0.286 57 I C 1.611 177.722 176.117 -0.009 0.000 1.088 57 I CA -0.718 60.579 61.300 -0.005 0.000 1.397 57 I CB 1.132 39.131 38.000 -0.001 0.000 1.414 57 I HN -0.287 nan 8.210 nan 0.000 0.566 58 K N 2.289 122.685 120.400 -0.008 0.000 2.025 58 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 58 K C 0.198 176.792 176.600 -0.009 0.000 1.049 58 K CA 1.204 57.485 56.287 -0.009 0.000 0.933 58 K CB 0.123 32.619 32.500 -0.007 0.000 0.714 58 K HN 0.732 nan 8.250 nan 0.000 0.438 59 D N 1.868 122.264 120.400 -0.006 0.000 2.365 59 D HA 0.004 4.644 4.640 -0.000 0.000 0.237 59 D C -0.789 175.507 176.300 -0.006 0.000 1.190 59 D CA -0.022 53.974 54.000 -0.006 0.000 0.867 59 D CB 1.378 42.176 40.800 -0.004 0.000 1.050 59 D HN -0.024 nan 8.370 nan 0.000 0.491 60 V N 4.361 124.270 119.914 -0.008 0.000 2.717 60 V HA -0.164 3.956 4.120 -0.000 0.000 0.302 60 V C -0.056 176.036 176.094 -0.004 0.000 1.097 60 V CA 0.146 62.441 62.300 -0.007 0.000 1.262 60 V CB -0.307 31.511 31.823 -0.009 0.000 0.846 60 V HN 0.352 nan 8.190 nan 0.000 0.485 61 L N 6.783 128.004 121.223 -0.003 0.000 2.349 61 L HA 0.658 4.998 4.340 -0.000 0.000 0.275 61 L C -0.341 176.529 176.870 -0.000 0.000 1.115 61 L CA -0.035 54.805 54.840 -0.001 0.000 0.820 61 L CB 0.842 42.901 42.059 0.002 0.000 1.135 61 L HN 0.464 nan 8.230 nan 0.000 0.445 62 I N 4.264 124.835 120.570 0.000 0.000 2.306 62 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 62 I C 1.334 177.453 176.117 0.002 0.000 1.036 62 I CA -0.187 61.113 61.300 0.001 0.000 1.221 62 I CB 1.350 39.351 38.000 0.000 0.000 1.385 62 I HN 0.859 nan 8.210 nan 0.000 0.472 63 K N 2.947 123.349 120.400 0.003 0.000 2.286 63 K HA -0.208 4.112 4.320 -0.000 0.000 0.203 63 K C 1.197 177.799 176.600 0.004 0.000 1.045 63 K CA 2.025 58.315 56.287 0.004 0.000 0.935 63 K CB -0.461 32.042 32.500 0.005 0.000 0.737 63 K HN 0.678 nan 8.250 nan 0.000 0.460 64 T N -2.086 112.470 114.554 0.003 0.000 3.067 64 T HA 0.284 4.634 4.350 -0.000 0.000 0.261 64 T C 0.957 175.659 174.700 0.002 0.000 1.110 64 T CA 0.009 62.110 62.100 0.003 0.000 1.113 64 T CB 0.073 68.942 68.868 0.002 0.000 0.917 64 T HN 0.357 nan 8.240 nan 0.000 0.499 65 A N 2.630 125.451 122.820 0.002 0.000 2.271 65 A HA 0.644 4.964 4.320 -0.000 0.000 0.288 65 A C -2.326 175.259 177.584 0.002 0.000 1.094 65 A CA -1.878 50.160 52.037 0.002 0.000 0.828 65 A CB -0.145 18.856 19.000 0.001 0.000 1.091 65 A HN 0.241 nan 8.150 nan 0.000 0.493 66 P HA 0.060 nan 4.420 nan 0.000 0.262 66 P C 0.600 177.902 177.300 0.002 0.000 1.199 66 P CA -0.034 63.068 63.100 0.002 0.000 0.763 66 P CB 0.329 32.030 31.700 0.002 0.000 0.790 67 M N 4.593 124.195 119.600 0.003 0.000 2.144 67 M HA -0.107 4.373 4.480 -0.000 0.000 0.260 67 M C 0.082 176.383 176.300 0.003 0.000 1.067 67 M CA 1.886 57.188 55.300 0.003 0.000 1.095 67 M CB -0.318 32.284 32.600 0.004 0.000 1.365 67 M HN 0.257 nan 8.290 nan 0.000 0.406 68 L N 0.895 122.120 121.223 0.003 0.000 2.325 68 L HA 0.425 4.765 4.340 -0.000 0.000 0.281 68 L C -0.467 176.404 176.870 0.002 0.000 1.004 68 L CA -0.439 54.403 54.840 0.002 0.000 0.823 68 L CB 1.368 43.428 42.059 0.003 0.000 1.236 68 L HN 0.333 nan 8.230 nan 0.000 0.415 69 N N 0.000 118.701 118.700 0.001 0.000 0.000 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 69 N CA 0.000 53.051 53.050 0.001 0.000 0.000 69 N CB 0.000 38.487 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000