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 1vbd_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 45.089 45.100 -0.019 0.000 0.502 3 A N 0.414 123.214 122.820 -0.033 0.000 2.401 3 A HA 0.681 5.001 4.320 -0.000 0.000 0.259 3 A C 0.183 177.729 177.584 -0.064 0.000 1.103 3 A CA -0.136 51.872 52.037 -0.048 0.000 0.789 3 A CB 0.976 19.953 19.000 -0.038 0.000 1.035 3 A HN 0.333 nan 8.150 nan 0.000 0.491 4 Q N 1.999 121.746 119.800 -0.088 0.000 2.303 4 Q HA 0.517 4.856 4.340 -0.000 0.000 0.257 4 Q C -1.401 174.498 176.000 -0.168 0.000 0.941 4 Q CA -0.078 55.658 55.803 -0.111 0.000 0.931 4 Q CB 1.193 29.867 28.738 -0.108 0.000 1.215 4 Q HN 0.428 nan 8.270 nan 0.000 0.437 5 V N 4.142 123.957 119.914 -0.165 0.000 2.378 5 V HA 0.603 4.723 4.120 -0.000 0.000 0.288 5 V C -0.635 175.306 176.094 -0.255 0.000 1.016 5 V CA -0.459 61.712 62.300 -0.215 0.000 0.840 5 V CB 1.415 33.164 31.823 -0.124 0.000 0.994 5 V HN 0.886 nan 8.190 nan 0.000 0.431 6 S N 2.524 117.946 115.700 -0.462 0.000 2.638 6 S HA 0.589 5.059 4.470 -0.000 0.000 0.302 6 S C -0.176 174.317 174.600 -0.178 0.000 1.096 6 S CA -0.710 57.276 58.200 -0.355 0.000 0.953 6 S CB 1.965 64.919 63.200 -0.410 0.000 1.107 6 S HN 0.585 nan 8.310 nan 0.000 0.503 7 S N 1.572 117.284 115.700 0.020 0.000 2.565 7 S HA 0.239 4.709 4.470 -0.000 0.000 0.274 7 S C -0.240 174.507 174.600 0.245 0.000 1.309 7 S CA -0.598 57.677 58.200 0.125 0.000 1.043 7 S CB 0.354 63.600 63.200 0.078 0.000 0.939 7 S HN 0.527 nan 8.310 nan 0.000 0.504 8 Q N 1.964 121.890 119.800 0.210 0.000 2.267 8 Q HA 0.212 4.552 4.340 -0.000 0.000 0.255 8 Q C -0.256 175.777 176.000 0.055 0.000 0.923 8 Q CA -0.285 55.585 55.803 0.112 0.000 0.925 8 Q CB 0.954 29.725 28.738 0.054 0.000 1.195 8 Q HN 0.434 nan 8.270 nan 0.000 0.417 9 K N 3.035 123.448 120.400 0.022 0.000 2.228 9 K HA 0.126 4.446 4.320 -0.000 0.000 0.284 9 K C -0.889 175.699 176.600 -0.019 0.000 1.088 9 K CA -0.222 56.072 56.287 0.012 0.000 0.941 9 K CB 0.239 32.741 32.500 0.002 0.000 1.158 9 K HN 0.379 nan 8.250 nan 0.000 0.438 10 V N 5.226 125.135 119.914 -0.009 0.000 2.439 10 V HA 0.048 4.168 4.120 -0.000 0.000 0.271 10 V C 1.424 177.373 176.094 -0.242 0.000 1.040 10 V CA 0.170 62.411 62.300 -0.099 0.000 1.002 10 V CB 0.693 32.487 31.823 -0.049 0.000 1.000 10 V HN 1.017 nan 8.190 nan 0.000 0.477 11 G N 4.288 112.944 108.800 -0.241 0.000 2.679 11 G HA2 0.226 4.186 3.960 -0.000 0.000 0.185 11 G HA3 0.226 4.186 3.960 -0.000 0.000 0.185 11 G C 0.725 175.367 174.900 -0.429 0.000 1.656 11 G CA 0.261 45.211 45.100 -0.250 0.000 0.892 11 G HN 0.983 nan 8.290 nan 0.000 0.389 12 A N 1.191 123.861 122.820 -0.249 0.000 2.655 12 A HA 0.336 4.656 4.320 -0.000 0.000 0.297 12 A C 0.116 177.597 177.584 -0.171 0.000 1.461 12 A CA -0.374 51.558 52.037 -0.176 0.000 1.146 12 A CB -1.045 17.914 19.000 -0.070 0.000 1.108 12 A HN 0.523 nan 8.150 nan 0.000 0.550 13 H N 1.829 120.899 119.070 -0.000 0.000 3.004 13 H HA 0.002 4.558 4.556 -0.000 0.000 0.316 13 H C 0.621 175.950 175.328 0.001 0.000 1.014 13 H CA 0.284 56.333 56.048 0.002 0.000 1.454 13 H CB 0.625 30.389 29.762 0.003 0.000 1.472 13 H HN 0.823 nan 8.280 nan 0.000 0.571 14 E N 2.596 122.853 120.200 0.096 0.000 2.459 14 E HA -0.164 4.186 4.350 -0.000 0.000 0.264 14 E C 0.817 177.454 176.600 0.061 0.000 1.055 14 E CA -0.330 56.106 56.400 0.059 0.000 0.957 14 E CB 0.512 30.237 29.700 0.041 0.000 0.952 14 E HN 0.510 nan 8.360 nan 0.000 0.448 15 N N 1.516 120.240 118.700 0.039 0.000 2.678 15 N HA -0.059 4.681 4.740 -0.000 0.000 0.199 15 N C -0.434 175.089 175.510 0.022 0.000 1.353 15 N CA 0.235 53.302 53.050 0.028 0.000 0.916 15 N CB -0.120 38.379 38.487 0.020 0.000 1.057 15 N HN 0.203 nan 8.380 nan 0.000 0.449 24 T N 5.300 119.874 114.554 0.033 0.000 2.897 24 T HA 0.628 4.978 4.350 -0.000 0.000 0.294 24 T C 0.074 174.805 174.700 0.051 0.000 1.004 24 T CA -0.355 61.773 62.100 0.046 0.000 1.106 24 T CB 0.010 68.902 68.868 0.040 0.000 0.949 24 T HN 0.564 nan 8.240 nan 0.000 0.520 25 I N 5.070 125.679 120.570 0.066 0.000 2.392 25 I HA 0.414 4.584 4.170 -0.000 0.000 0.295 25 I C 0.300 176.473 176.117 0.092 0.000 0.985 25 I CA -1.026 60.315 61.300 0.070 0.000 1.221 25 I CB 1.387 39.429 38.000 0.069 0.000 1.366 25 I HN 0.563 nan 8.210 nan 0.000 0.467 26 N N 4.422 123.177 118.700 0.091 0.000 2.471 26 N HA 0.555 5.295 4.740 -0.000 0.000 0.288 26 N C -1.245 174.379 175.510 0.189 0.000 1.220 26 N CA -0.501 52.615 53.050 0.110 0.000 0.893 26 N CB 1.942 40.443 38.487 0.024 0.000 1.256 26 N HN 0.511 nan 8.380 nan 0.000 0.534 27 Y N -2.620 117.679 120.300 -0.002 0.000 2.492 27 Y HA 0.625 5.175 4.550 -0.000 0.000 0.346 27 Y C -0.803 175.094 175.900 -0.005 0.000 0.997 27 Y CA -0.916 57.183 58.100 -0.003 0.000 1.025 27 Y CB 0.688 39.144 38.460 -0.005 0.000 1.263 27 Y HN 0.195 nan 8.280 nan 0.000 0.454 28 T N 2.837 117.382 114.554 -0.014 0.000 2.867 28 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 28 T C -0.705 173.974 174.700 -0.035 0.000 1.000 28 T CA -0.405 61.645 62.100 -0.083 0.000 1.042 28 T CB 1.275 70.129 68.868 -0.022 0.000 0.973 28 T HN 0.754 nan 8.240 nan 0.000 0.465 29 T N 3.119 117.616 114.554 -0.096 0.000 2.881 29 T HA 0.623 4.973 4.350 -0.000 0.000 0.290 29 T C -0.699 173.931 174.700 -0.118 0.000 1.000 29 T CA -0.470 61.588 62.100 -0.071 0.000 0.978 29 T CB 0.659 69.488 68.868 -0.065 0.000 0.997 29 T HN 0.419 nan 8.240 nan 0.000 0.443 30 I N 3.286 123.739 120.570 -0.195 0.000 2.466 30 I HA 0.347 4.516 4.170 -0.000 0.000 0.289 30 I C -0.124 175.640 176.117 -0.588 0.000 1.026 30 I CA -0.802 60.334 61.300 -0.274 0.000 1.078 30 I CB 1.959 39.878 38.000 -0.135 0.000 1.249 30 I HN 0.542 nan 8.210 nan 0.000 0.429 31 N N 4.959 123.434 118.700 -0.376 0.000 2.458 31 N HA 0.160 4.900 4.740 -0.000 0.000 0.270 31 N C -0.325 175.002 175.510 -0.306 0.000 1.102 31 N CA -0.323 52.510 53.050 -0.361 0.000 0.967 31 N CB 1.006 39.416 38.487 -0.128 0.000 1.078 31 N HN 0.495 nan 8.380 nan 0.000 0.471 32 Y N 0.826 121.057 120.300 -0.115 0.000 2.510 32 Y HA 0.141 4.691 4.550 -0.000 0.000 0.273 32 Y C -0.229 175.412 175.900 -0.432 0.000 1.119 32 Y CA -0.060 57.839 58.100 -0.335 0.000 1.286 32 Y CB -0.105 38.016 38.460 -0.565 0.000 1.061 32 Y HN 0.482 nan 8.280 nan 0.000 0.542 33 Y N -0.543 119.830 120.300 0.121 0.000 2.446 33 Y HA 0.392 4.942 4.550 -0.000 0.000 0.338 33 Y C 1.513 177.437 175.900 0.040 0.000 1.055 33 Y CA -1.708 56.439 58.100 0.078 0.000 1.101 33 Y CB 1.213 39.715 38.460 0.070 0.000 1.221 33 Y HN -0.268 nan 8.280 nan 0.000 0.460 34 R N 0.601 121.217 120.500 0.193 0.000 2.092 34 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 34 R C -0.605 175.750 176.300 0.092 0.000 1.119 34 R CA 1.193 57.359 56.100 0.110 0.000 0.970 34 R CB 0.008 30.359 30.300 0.085 0.000 0.864 34 R HN 0.678 nan 8.270 nan 0.000 0.440 35 D N 0.846 121.307 120.400 0.101 0.000 2.325 35 D HA -0.019 4.621 4.640 -0.000 0.000 0.251 35 D C 0.722 177.053 176.300 0.051 0.000 1.196 35 D CA 0.374 54.407 54.000 0.055 0.000 0.866 35 D CB 1.787 42.602 40.800 0.027 0.000 1.101 35 D HN 0.313 nan 8.370 nan 0.000 0.476 36 S N 1.841 117.563 115.700 0.036 0.000 2.440 36 S HA -0.193 4.277 4.470 -0.000 0.000 0.238 36 S C 1.915 176.525 174.600 0.017 0.000 1.010 36 S CA 0.713 58.931 58.200 0.030 0.000 0.972 36 S CB -0.069 63.144 63.200 0.022 0.000 0.774 36 S HN 0.531 nan 8.310 nan 0.000 0.501 37 A N 1.658 124.481 122.820 0.005 0.000 2.024 37 A HA -0.005 4.315 4.320 -0.000 0.000 0.220 37 A C 2.369 179.937 177.584 -0.028 0.000 1.164 37 A CA 1.677 53.707 52.037 -0.011 0.000 0.643 37 A CB -1.057 17.931 19.000 -0.019 0.000 0.806 37 A HN 0.554 nan 8.150 nan 0.000 0.451 38 S N 0.243 115.920 115.700 -0.038 0.000 2.481 38 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 38 S C 0.678 175.285 174.600 0.012 0.000 0.996 38 S CA 0.044 58.193 58.200 -0.086 0.000 0.942 38 S CB -0.500 62.590 63.200 -0.183 0.000 0.768 38 S HN 0.732 nan 8.310 nan 0.000 0.520 39 N N 1.265 119.988 118.700 0.037 0.000 2.479 39 N HA 0.377 5.117 4.740 -0.000 0.000 0.257 39 N C 0.051 175.577 175.510 0.026 0.000 1.232 39 N CA -0.283 52.792 53.050 0.042 0.000 0.920 39 N CB 0.443 38.944 38.487 0.024 0.000 1.105 39 N HN 0.224 nan 8.380 nan 0.000 0.444 40 A N 1.281 124.118 122.820 0.029 0.000 2.346 40 A HA 0.455 4.775 4.320 -0.000 0.000 0.255 40 A C 0.107 177.699 177.584 0.013 0.000 1.113 40 A CA -0.387 51.664 52.037 0.023 0.000 0.798 40 A CB 0.011 19.029 19.000 0.029 0.000 1.073 40 A HN 0.705 nan 8.150 nan 0.000 0.502 41 A N 0.343 123.167 122.820 0.007 0.000 2.302 41 A HA 0.463 4.783 4.320 -0.000 0.000 0.295 41 A C 1.429 179.016 177.584 0.004 0.000 1.235 41 A CA 0.421 52.458 52.037 0.000 0.000 0.876 41 A CB -0.077 18.918 19.000 -0.008 0.000 1.133 41 A HN 1.716 nan 8.150 nan 0.000 0.533 42 S N 2.388 118.091 115.700 0.005 0.000 2.392 42 S HA -0.249 4.221 4.470 -0.000 0.000 0.232 42 S C 1.371 175.975 174.600 0.006 0.000 1.041 42 S CA 2.336 60.544 58.200 0.015 0.000 1.026 42 S CB -0.388 62.808 63.200 -0.007 0.000 0.845 42 S HN 0.882 nan 8.310 nan 0.000 0.465 43 K N -0.326 120.055 120.400 -0.030 0.000 3.495 43 K HA -0.176 4.144 4.320 -0.000 0.000 0.315 43 K C -0.086 176.461 176.600 -0.088 0.000 1.301 43 K CA 1.432 57.688 56.287 -0.053 0.000 0.985 43 K CB -1.970 30.503 32.500 -0.044 0.000 1.244 43 K HN 0.706 nan 8.250 nan 0.000 0.433 44 Q N 1.465 121.196 119.800 -0.115 0.000 3.181 44 Q HA 0.101 4.441 4.340 -0.000 0.000 0.293 44 Q C -0.684 175.049 176.000 -0.446 0.000 1.406 44 Q CA -0.102 55.574 55.803 -0.211 0.000 1.026 44 Q CB 0.434 29.079 28.738 -0.154 0.000 1.630 44 Q HN 0.183 nan 8.270 nan 0.000 0.553 45 D N 0.203 120.377 120.400 -0.377 0.000 2.312 45 D HA 0.249 4.889 4.640 -0.000 0.000 0.248 45 D C -0.184 175.783 176.300 -0.555 0.000 1.086 45 D CA -0.041 53.700 54.000 -0.432 0.000 0.948 45 D CB 0.906 41.605 40.800 -0.170 0.000 1.162 45 D HN 0.077 nan 8.370 nan 0.000 0.446 46 F N -0.064 119.897 119.950 0.019 0.000 2.457 46 F HA 0.338 4.864 4.527 -0.000 0.000 0.330 46 F C 0.923 176.736 175.800 0.022 0.000 1.069 46 F CA -0.582 57.430 58.000 0.019 0.000 1.009 46 F CB 1.209 40.219 39.000 0.017 0.000 1.276 46 F HN -0.008 nan 8.300 nan 0.000 0.492 47 S N -0.179 115.679 115.700 0.264 0.000 2.532 47 S HA 0.594 5.064 4.470 -0.000 0.000 0.301 47 S C -0.909 173.764 174.600 0.122 0.000 1.083 47 S CA -0.874 57.415 58.200 0.149 0.000 1.025 47 S CB 1.891 65.156 63.200 0.108 0.000 1.056 47 S HN 0.592 nan 8.310 nan 0.000 0.494 48 Q N 0.616 120.473 119.800 0.095 0.000 2.496 48 Q HA 0.622 4.962 4.340 -0.000 0.000 0.286 48 Q C -1.567 174.468 176.000 0.059 0.000 1.103 48 Q CA -0.993 54.850 55.803 0.065 0.000 0.813 48 Q CB 1.126 29.900 28.738 0.060 0.000 1.444 48 Q HN 0.524 nan 8.270 nan 0.000 0.443 49 D N 0.489 120.909 120.400 0.033 0.000 2.256 49 D HA 0.230 4.870 4.640 -0.000 0.000 0.250 49 D C -1.591 174.731 176.300 0.037 0.000 1.093 49 D CA -1.943 52.076 54.000 0.031 0.000 0.882 49 D CB 1.270 42.076 40.800 0.010 0.000 1.185 49 D HN 0.340 nan 8.370 nan 0.000 0.437 50 P HA -0.067 nan 4.420 nan 0.000 0.231 50 P C 1.186 178.515 177.300 0.048 0.000 1.158 50 P CA 0.309 63.492 63.100 0.139 0.000 0.763 50 P CB 0.152 31.946 31.700 0.158 0.000 0.805 51 S N 1.395 117.086 115.700 -0.016 0.000 2.426 51 S HA -0.285 4.185 4.470 -0.000 0.000 0.253 51 S C 1.747 176.273 174.600 -0.124 0.000 1.104 51 S CA 2.544 60.712 58.200 -0.054 0.000 1.158 51 S CB -0.709 62.455 63.200 -0.060 0.000 1.043 51 S HN 0.530 nan 8.310 nan 0.000 0.443 52 K N 0.010 120.242 120.400 -0.281 0.000 2.281 52 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 52 K C 1.335 177.668 176.600 -0.444 0.000 1.046 52 K CA 1.661 57.699 56.287 -0.416 0.000 0.938 52 K CB -0.389 31.741 32.500 -0.616 0.000 0.737 52 K HN 0.384 nan 8.250 nan 0.000 0.458 53 F N 1.563 121.516 119.950 0.005 0.000 2.383 53 F HA 0.060 4.587 4.527 -0.000 0.000 0.287 53 F C 2.699 178.502 175.800 0.004 0.000 1.069 53 F CA 0.972 58.975 58.000 0.004 0.000 1.402 53 F CB -0.807 38.196 39.000 0.005 0.000 1.116 53 F HN 0.135 nan 8.300 nan 0.000 0.549 54 T N -2.367 112.288 114.554 0.168 0.000 3.014 54 T HA 0.043 4.393 4.350 -0.000 0.000 0.263 54 T C 0.873 175.604 174.700 0.051 0.000 1.078 54 T CA 0.830 62.990 62.100 0.100 0.000 1.135 54 T CB -0.235 68.684 68.868 0.085 0.000 0.895 54 T HN 0.227 nan 8.240 nan 0.000 0.480 55 E N 1.621 121.835 120.200 0.024 0.000 3.646 55 E HA 0.215 4.565 4.350 -0.000 0.000 0.211 55 E C -2.310 174.284 176.600 -0.010 0.000 1.034 55 E CA -1.458 54.945 56.400 0.006 0.000 1.341 55 E CB 1.201 30.901 29.700 -0.001 0.000 1.202 55 E HN 0.364 nan 8.360 nan 0.000 0.447 56 P HA -0.004 nan 4.420 nan 0.000 0.258 56 P C 0.248 177.540 177.300 -0.012 0.000 1.319 56 P CA 0.216 63.304 63.100 -0.020 0.000 0.785 56 P CB -0.764 30.931 31.700 -0.008 0.000 1.252 57 I N -3.373 117.192 120.570 -0.007 0.000 2.638 57 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 57 I C 1.627 177.738 176.117 -0.010 0.000 1.088 57 I CA -0.613 60.684 61.300 -0.005 0.000 1.397 57 I CB 0.987 38.986 38.000 -0.001 0.000 1.414 57 I HN -0.274 nan 8.210 nan 0.000 0.566 58 K N 2.398 122.793 120.400 -0.008 0.000 2.026 58 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 58 K C 0.129 176.723 176.600 -0.009 0.000 1.048 58 K CA 1.217 57.498 56.287 -0.010 0.000 0.929 58 K CB 0.121 32.617 32.500 -0.007 0.000 0.713 58 K HN 0.736 nan 8.250 nan 0.000 0.439 59 D N 1.374 121.770 120.400 -0.007 0.000 2.316 59 D HA 0.050 4.690 4.640 -0.000 0.000 0.245 59 D C -0.701 175.595 176.300 -0.006 0.000 1.171 59 D CA -0.135 53.861 54.000 -0.006 0.000 0.856 59 D CB 1.555 42.353 40.800 -0.004 0.000 1.090 59 D HN -0.146 nan 8.370 nan 0.000 0.476 60 V N 2.972 122.881 119.914 -0.008 0.000 2.726 60 V HA -0.154 3.965 4.120 -0.000 0.000 0.304 60 V C 0.258 176.349 176.094 -0.005 0.000 1.115 60 V CA 0.511 62.806 62.300 -0.008 0.000 1.264 60 V CB 0.060 31.878 31.823 -0.008 0.000 0.867 60 V HN 0.333 nan 8.190 nan 0.000 0.498 61 L N 6.642 127.863 121.223 -0.003 0.000 2.295 61 L HA 0.712 5.052 4.340 -0.000 0.000 0.285 61 L C -0.514 176.356 176.870 -0.000 0.000 1.035 61 L CA -0.038 54.801 54.840 -0.001 0.000 0.806 61 L CB 1.220 43.279 42.059 0.001 0.000 1.214 61 L HN 0.389 nan 8.230 nan 0.000 0.426 62 I N 4.614 125.184 120.570 0.000 0.000 2.307 62 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 62 I C 1.326 177.445 176.117 0.002 0.000 1.021 62 I CA -0.202 61.098 61.300 0.001 0.000 1.224 62 I CB 1.414 39.414 38.000 0.000 0.000 1.376 62 I HN 0.849 nan 8.210 nan 0.000 0.470 63 K N 2.904 123.306 120.400 0.003 0.000 2.211 63 K HA -0.196 4.124 4.320 -0.000 0.000 0.204 63 K C 1.286 177.888 176.600 0.004 0.000 1.047 63 K CA 1.965 58.254 56.287 0.004 0.000 0.935 63 K CB -0.526 31.977 32.500 0.005 0.000 0.728 63 K HN 0.681 nan 8.250 nan 0.000 0.452 64 T N -1.813 112.743 114.554 0.003 0.000 3.055 64 T HA 0.233 4.583 4.350 -0.000 0.000 0.265 64 T C 0.968 175.670 174.700 0.002 0.000 1.111 64 T CA 0.099 62.200 62.100 0.003 0.000 1.118 64 T CB -0.000 68.869 68.868 0.002 0.000 0.909 64 T HN 0.362 nan 8.240 nan 0.000 0.501 65 A N 2.579 125.400 122.820 0.002 0.000 2.279 65 A HA 0.652 4.972 4.320 -0.000 0.000 0.303 65 A C -2.348 175.237 177.584 0.002 0.000 1.108 65 A CA -1.939 50.099 52.037 0.002 0.000 0.830 65 A CB -0.032 18.969 19.000 0.001 0.000 1.106 65 A HN 0.242 nan 8.150 nan 0.000 0.493 66 P HA 0.070 nan 4.420 nan 0.000 0.263 66 P C 0.561 177.862 177.300 0.002 0.000 1.195 66 P CA -0.067 63.034 63.100 0.002 0.000 0.762 66 P CB 0.371 32.072 31.700 0.002 0.000 0.799 67 M N 4.395 123.997 119.600 0.003 0.000 2.149 67 M HA -0.063 4.417 4.480 -0.000 0.000 0.261 67 M C 0.153 176.454 176.300 0.003 0.000 1.064 67 M CA 1.799 57.101 55.300 0.003 0.000 1.102 67 M CB -0.336 32.266 32.600 0.004 0.000 1.369 67 M HN 0.251 nan 8.290 nan 0.000 0.408 68 L N 1.120 122.345 121.223 0.002 0.000 2.298 68 L HA 0.429 4.769 4.340 -0.000 0.000 0.284 68 L C -0.365 176.506 176.870 0.002 0.000 1.013 68 L CA -0.420 54.421 54.840 0.002 0.000 0.824 68 L CB 1.055 43.116 42.059 0.002 0.000 1.221 68 L HN 0.330 nan 8.230 nan 0.000 0.418 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 53.050 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