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 1po1_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 0.000 174.879 174.900 -0.035 0.000 0.946 2 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 3 A N 0.452 123.252 122.820 -0.033 0.000 2.440 3 A HA 0.639 4.959 4.320 -0.000 0.000 0.251 3 A C 0.242 177.788 177.584 -0.064 0.000 1.089 3 A CA 0.086 52.094 52.037 -0.048 0.000 0.779 3 A CB 0.824 19.802 19.000 -0.036 0.000 1.022 3 A HN 0.381 nan 8.150 nan 0.000 0.492 4 Q N 2.047 121.794 119.800 -0.088 0.000 2.314 4 Q HA 0.533 4.873 4.340 -0.000 0.000 0.259 4 Q C -1.392 174.507 176.000 -0.169 0.000 0.951 4 Q CA -0.109 55.627 55.803 -0.112 0.000 0.909 4 Q CB 1.284 29.956 28.738 -0.111 0.000 1.236 4 Q HN 0.443 nan 8.270 nan 0.000 0.444 5 V N 4.010 123.825 119.914 -0.166 0.000 2.409 5 V HA 0.663 4.783 4.120 -0.000 0.000 0.291 5 V C -0.697 175.247 176.094 -0.251 0.000 1.020 5 V CA -0.442 61.729 62.300 -0.214 0.000 0.848 5 V CB 1.659 33.409 31.823 -0.122 0.000 0.990 5 V HN 0.905 nan 8.190 nan 0.000 0.430 6 S N 2.315 117.755 115.700 -0.434 0.000 2.599 6 S HA 0.572 5.042 4.470 -0.000 0.000 0.287 6 S C -0.332 174.180 174.600 -0.148 0.000 1.105 6 S CA -0.745 57.260 58.200 -0.326 0.000 0.899 6 S CB 2.010 64.976 63.200 -0.391 0.000 1.100 6 S HN 0.628 nan 8.310 nan 0.000 0.482 7 S N 1.941 117.653 115.700 0.020 0.000 2.548 7 S HA 0.221 4.691 4.470 -0.000 0.000 0.277 7 S C -0.174 174.561 174.600 0.225 0.000 1.315 7 S CA -0.611 57.656 58.200 0.112 0.000 1.050 7 S CB 0.251 63.495 63.200 0.073 0.000 0.918 7 S HN 0.545 nan 8.310 nan 0.000 0.497 8 Q N 1.771 121.694 119.800 0.205 0.000 2.267 8 Q HA 0.217 4.557 4.340 -0.000 0.000 0.255 8 Q C -0.164 175.872 176.000 0.061 0.000 0.923 8 Q CA -0.332 55.542 55.803 0.119 0.000 0.925 8 Q CB 0.980 29.753 28.738 0.059 0.000 1.195 8 Q HN 0.462 nan 8.270 nan 0.000 0.417 9 K N 2.977 123.394 120.400 0.028 0.000 2.228 9 K HA 0.117 4.437 4.320 -0.000 0.000 0.284 9 K C -0.914 175.683 176.600 -0.005 0.000 1.088 9 K CA -0.216 56.083 56.287 0.021 0.000 0.941 9 K CB 0.198 32.704 32.500 0.011 0.000 1.158 9 K HN 0.391 nan 8.250 nan 0.000 0.438 10 V N 5.323 125.244 119.914 0.011 0.000 2.397 10 V HA 0.029 4.149 4.120 -0.000 0.000 0.262 10 V C 1.473 177.447 176.094 -0.201 0.000 1.047 10 V CA 0.134 62.389 62.300 -0.073 0.000 1.003 10 V CB 0.520 32.329 31.823 -0.023 0.000 1.037 10 V HN 1.001 nan 8.190 nan 0.000 0.480 11 G N 4.347 113.018 108.800 -0.216 0.000 2.632 11 G HA2 0.199 4.159 3.960 -0.000 0.000 0.183 11 G HA3 0.199 4.159 3.960 -0.000 0.000 0.183 11 G C 0.720 175.382 174.900 -0.398 0.000 1.592 11 G CA 0.305 45.275 45.100 -0.216 0.000 0.880 11 G HN 0.986 nan 8.290 nan 0.000 0.399 12 A N 0.796 123.464 122.820 -0.253 0.000 2.484 12 A HA 0.403 4.723 4.320 -0.000 0.000 0.268 12 A C -0.069 177.352 177.584 -0.272 0.000 1.114 12 A CA -0.214 51.704 52.037 -0.199 0.000 0.780 12 A CB -0.510 18.440 19.000 -0.083 0.000 1.061 12 A HN 0.540 nan 8.150 nan 0.000 0.505 13 H N 2.014 121.084 119.070 0.000 0.000 2.580 13 H HA 0.167 4.723 4.556 -0.000 0.000 0.322 13 H C 0.351 175.680 175.328 0.002 0.000 1.082 13 H CA -0.235 55.814 56.048 0.002 0.000 1.383 13 H CB 1.074 30.838 29.762 0.003 0.000 1.450 13 H HN 0.882 nan 8.280 nan 0.000 0.505 14 E N 2.239 122.497 120.200 0.097 0.000 2.422 14 E HA -0.075 4.275 4.350 -0.000 0.000 0.260 14 E C 0.129 176.767 176.600 0.064 0.000 1.108 14 E CA -0.551 55.886 56.400 0.061 0.000 0.943 14 E CB 0.554 30.279 29.700 0.041 0.000 0.961 14 E HN 0.517 nan 8.360 nan 0.000 0.443 15 N N 2.076 120.800 118.700 0.041 0.000 2.938 15 N HA -0.016 4.724 4.740 -0.000 0.000 0.286 15 N C -0.854 174.671 175.510 0.025 0.000 1.316 15 N CA 0.238 53.306 53.050 0.030 0.000 1.063 15 N CB 0.103 38.602 38.487 0.020 0.000 1.388 15 N HN 0.161 nan 8.380 nan 0.000 0.545 24 T N 5.372 119.946 114.554 0.034 0.000 2.901 24 T HA 0.537 4.887 4.350 -0.000 0.000 0.301 24 T C 0.149 174.880 174.700 0.051 0.000 1.012 24 T CA -0.138 61.989 62.100 0.046 0.000 1.135 24 T CB -0.184 68.707 68.868 0.038 0.000 0.936 24 T HN 0.545 nan 8.240 nan 0.000 0.539 25 I N 5.579 126.188 120.570 0.066 0.000 2.353 25 I HA 0.382 4.552 4.170 -0.000 0.000 0.293 25 I C 0.439 176.610 176.117 0.090 0.000 0.992 25 I CA -0.959 60.383 61.300 0.069 0.000 1.268 25 I CB 1.210 39.250 38.000 0.067 0.000 1.387 25 I HN 0.587 nan 8.210 nan 0.000 0.478 26 N N 4.853 123.605 118.700 0.087 0.000 2.471 26 N HA 0.530 5.270 4.740 -0.000 0.000 0.288 26 N C -1.170 174.448 175.510 0.180 0.000 1.220 26 N CA -0.502 52.610 53.050 0.103 0.000 0.893 26 N CB 1.990 40.489 38.487 0.020 0.000 1.256 26 N HN 0.501 nan 8.380 nan 0.000 0.534 27 Y N -2.550 117.750 120.300 -0.001 0.000 2.553 27 Y HA 0.668 5.218 4.550 -0.000 0.000 0.347 27 Y C -0.827 175.071 175.900 -0.005 0.000 1.019 27 Y CA -0.901 57.197 58.100 -0.002 0.000 1.032 27 Y CB 0.861 39.318 38.460 -0.005 0.000 1.284 27 Y HN 0.205 nan 8.280 nan 0.000 0.466 28 T N 2.280 116.837 114.554 0.006 0.000 2.823 28 T HA 0.622 4.972 4.350 -0.000 0.000 0.279 28 T C -0.882 173.805 174.700 -0.021 0.000 0.998 28 T CA -0.564 61.492 62.100 -0.074 0.000 0.994 28 T CB 1.387 70.245 68.868 -0.017 0.000 0.960 28 T HN 0.745 nan 8.240 nan 0.000 0.448 29 T N 3.216 117.716 114.554 -0.089 0.000 2.881 29 T HA 0.618 4.968 4.350 -0.000 0.000 0.290 29 T C -0.611 174.019 174.700 -0.116 0.000 1.000 29 T CA -0.463 61.596 62.100 -0.067 0.000 0.978 29 T CB 0.633 69.464 68.868 -0.062 0.000 0.997 29 T HN 0.420 nan 8.240 nan 0.000 0.443 30 I N 3.233 123.688 120.570 -0.193 0.000 2.466 30 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 30 I C -0.103 175.656 176.117 -0.597 0.000 1.026 30 I CA -0.810 60.324 61.300 -0.276 0.000 1.078 30 I CB 1.903 39.819 38.000 -0.141 0.000 1.249 30 I HN 0.537 nan 8.210 nan 0.000 0.429 31 N N 4.869 123.339 118.700 -0.383 0.000 2.430 31 N HA 0.175 4.915 4.740 -0.000 0.000 0.265 31 N C -0.317 175.015 175.510 -0.297 0.000 1.100 31 N CA -0.377 52.455 53.050 -0.363 0.000 0.961 31 N CB 0.930 39.341 38.487 -0.127 0.000 1.075 31 N HN 0.497 nan 8.380 nan 0.000 0.478 32 Y N 0.837 121.083 120.300 -0.089 0.000 2.517 32 Y HA 0.133 4.683 4.550 -0.000 0.000 0.281 32 Y C -0.271 175.376 175.900 -0.420 0.000 1.125 32 Y CA -0.064 57.849 58.100 -0.312 0.000 1.283 32 Y CB -0.169 37.974 38.460 -0.528 0.000 1.042 32 Y HN 0.481 nan 8.280 nan 0.000 0.547 33 Y N -0.810 119.560 120.300 0.116 0.000 2.468 33 Y HA 0.407 4.957 4.550 -0.000 0.000 0.342 33 Y C 1.443 177.365 175.900 0.038 0.000 1.021 33 Y CA -1.681 56.464 58.100 0.075 0.000 1.079 33 Y CB 1.239 39.740 38.460 0.069 0.000 1.226 33 Y HN -0.300 nan 8.280 nan 0.000 0.460 34 R N 0.509 121.128 120.500 0.198 0.000 2.115 34 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 34 R C -0.660 175.695 176.300 0.091 0.000 1.111 34 R CA 1.061 57.227 56.100 0.111 0.000 0.976 34 R CB 0.045 30.396 30.300 0.085 0.000 0.870 34 R HN 0.709 nan 8.270 nan 0.000 0.445 35 D N 0.491 120.950 120.400 0.098 0.000 2.295 35 D HA 0.034 4.674 4.640 -0.000 0.000 0.248 35 D C 0.513 176.838 176.300 0.042 0.000 1.154 35 D CA 0.004 54.034 54.000 0.050 0.000 0.857 35 D CB 1.918 42.731 40.800 0.022 0.000 1.117 35 D HN 0.116 nan 8.370 nan 0.000 0.468 36 S N 1.995 117.712 115.700 0.029 0.000 2.407 36 S HA -0.250 4.220 4.470 -0.000 0.000 0.235 36 S C 2.029 176.635 174.600 0.009 0.000 1.036 36 S CA 1.261 59.474 58.200 0.021 0.000 1.013 36 S CB -0.032 63.177 63.200 0.015 0.000 0.820 36 S HN 0.698 nan 8.310 nan 0.000 0.476 37 A N 1.387 124.205 122.820 -0.003 0.000 1.978 37 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 37 A C 2.293 179.854 177.584 -0.040 0.000 1.170 37 A CA 1.796 53.821 52.037 -0.019 0.000 0.636 37 A CB -0.781 18.203 19.000 -0.027 0.000 0.810 37 A HN 0.456 nan 8.150 nan 0.000 0.448 38 S N 0.207 115.873 115.700 -0.057 0.000 2.447 38 S HA -0.054 4.416 4.470 -0.000 0.000 0.233 38 S C 0.718 175.310 174.600 -0.013 0.000 1.006 38 S CA 0.122 58.254 58.200 -0.114 0.000 0.957 38 S CB -0.513 62.542 63.200 -0.242 0.000 0.773 38 S HN 0.737 nan 8.310 nan 0.000 0.507 39 N N 1.289 120.003 118.700 0.023 0.000 2.479 39 N HA 0.349 5.088 4.740 -0.000 0.000 0.257 39 N C 0.065 175.586 175.510 0.019 0.000 1.232 39 N CA -0.235 52.834 53.050 0.033 0.000 0.920 39 N CB 0.394 38.892 38.487 0.019 0.000 1.105 39 N HN 0.246 nan 8.380 nan 0.000 0.444 40 A N 1.345 124.180 122.820 0.024 0.000 2.346 40 A HA 0.448 4.768 4.320 -0.000 0.000 0.255 40 A C 0.135 177.725 177.584 0.011 0.000 1.113 40 A CA -0.371 51.678 52.037 0.020 0.000 0.798 40 A CB 0.006 19.023 19.000 0.029 0.000 1.073 40 A HN 0.707 nan 8.150 nan 0.000 0.502 41 A N 0.272 123.096 122.820 0.007 0.000 2.347 41 A HA 0.461 4.781 4.320 -0.000 0.000 0.287 41 A C 1.398 178.985 177.584 0.005 0.000 1.199 41 A CA 0.429 52.466 52.037 -0.000 0.000 0.851 41 A CB 0.036 19.031 19.000 -0.008 0.000 1.118 41 A HN 1.567 nan 8.150 nan 0.000 0.525 42 S N 2.462 118.164 115.700 0.003 0.000 2.387 42 S HA -0.195 4.275 4.470 -0.000 0.000 0.230 42 S C 1.197 175.800 174.600 0.006 0.000 1.035 42 S CA 2.048 60.255 58.200 0.012 0.000 1.014 42 S CB -0.401 62.793 63.200 -0.010 0.000 0.836 42 S HN 0.779 nan 8.310 nan 0.000 0.466 43 K N -0.325 120.057 120.400 -0.029 0.000 3.363 43 K HA -0.196 4.124 4.320 -0.000 0.000 0.313 43 K C -0.353 176.195 176.600 -0.086 0.000 1.259 43 K CA 1.302 57.558 56.287 -0.051 0.000 0.942 43 K CB -2.232 30.243 32.500 -0.042 0.000 1.229 43 K HN 0.714 nan 8.250 nan 0.000 0.440 44 Q N 1.792 121.523 119.800 -0.114 0.000 3.027 44 Q HA 0.107 4.447 4.340 -0.000 0.000 0.260 44 Q C -0.410 175.331 176.000 -0.432 0.000 1.379 44 Q CA -0.030 55.650 55.803 -0.205 0.000 1.038 44 Q CB 0.422 29.072 28.738 -0.147 0.000 1.578 44 Q HN 0.098 nan 8.270 nan 0.000 0.571 45 D N 0.511 120.684 120.400 -0.379 0.000 2.229 45 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 45 D C -0.246 175.739 176.300 -0.525 0.000 1.027 45 D CA -0.227 53.505 54.000 -0.447 0.000 0.923 45 D CB 1.035 41.730 40.800 -0.176 0.000 1.174 45 D HN 0.078 nan 8.370 nan 0.000 0.443 46 F N 0.083 120.044 119.950 0.019 0.000 2.403 46 F HA 0.331 4.858 4.527 -0.000 0.000 0.326 46 F C 1.026 176.839 175.800 0.022 0.000 1.081 46 F CA -0.550 57.462 58.000 0.019 0.000 1.041 46 F CB 1.110 40.119 39.000 0.016 0.000 1.234 46 F HN -0.024 nan 8.300 nan 0.000 0.503 47 S N 0.200 116.054 115.700 0.258 0.000 2.537 47 S HA 0.581 5.051 4.470 -0.000 0.000 0.301 47 S C -0.782 173.891 174.600 0.121 0.000 1.092 47 S CA -0.895 57.392 58.200 0.145 0.000 1.048 47 S CB 1.756 65.021 63.200 0.108 0.000 1.053 47 S HN 0.603 nan 8.310 nan 0.000 0.501 48 Q N 0.639 120.496 119.800 0.094 0.000 2.496 48 Q HA 0.581 4.921 4.340 -0.000 0.000 0.286 48 Q C -1.547 174.487 176.000 0.056 0.000 1.103 48 Q CA -0.949 54.892 55.803 0.065 0.000 0.813 48 Q CB 1.078 29.851 28.738 0.059 0.000 1.444 48 Q HN 0.448 nan 8.270 nan 0.000 0.443 49 D N 0.991 121.408 120.400 0.029 0.000 2.351 49 D HA 0.163 4.803 4.640 -0.000 0.000 0.251 49 D C -1.590 174.727 176.300 0.028 0.000 1.137 49 D CA -1.914 52.100 54.000 0.024 0.000 0.879 49 D CB 1.243 42.043 40.800 0.001 0.000 1.181 49 D HN 0.348 nan 8.370 nan 0.000 0.448 50 P HA -0.007 nan 4.420 nan 0.000 0.237 50 P C 1.118 178.444 177.300 0.044 0.000 1.178 50 P CA 0.222 63.398 63.100 0.126 0.000 0.766 50 P CB 0.203 31.995 31.700 0.153 0.000 0.876 51 S N 1.678 117.364 115.700 -0.022 0.000 2.399 51 S HA -0.261 4.209 4.470 -0.000 0.000 0.235 51 S C 1.760 176.281 174.600 -0.133 0.000 1.063 51 S CA 2.164 60.330 58.200 -0.056 0.000 1.070 51 S CB -0.748 62.417 63.200 -0.059 0.000 0.904 51 S HN 0.535 nan 8.310 nan 0.000 0.456 52 K N 0.185 120.401 120.400 -0.306 0.000 2.280 52 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 52 K C 1.177 177.495 176.600 -0.470 0.000 1.047 52 K CA 1.488 57.506 56.287 -0.448 0.000 0.942 52 K CB -0.353 31.752 32.500 -0.659 0.000 0.739 52 K HN 0.392 nan 8.250 nan 0.000 0.457 53 F N 1.543 121.496 119.950 0.005 0.000 2.419 53 F HA 0.066 4.593 4.527 -0.000 0.000 0.283 53 F C 2.737 178.539 175.800 0.004 0.000 1.044 53 F CA 0.898 58.900 58.000 0.005 0.000 1.376 53 F CB -0.797 38.207 39.000 0.005 0.000 1.131 53 F HN 0.110 nan 8.300 nan 0.000 0.585 54 T N -2.034 112.627 114.554 0.178 0.000 2.985 54 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 54 T C 0.839 175.571 174.700 0.054 0.000 1.076 54 T CA 1.023 63.184 62.100 0.103 0.000 1.135 54 T CB -0.277 68.643 68.868 0.086 0.000 0.890 54 T HN 0.261 nan 8.240 nan 0.000 0.480 55 E N 1.538 121.754 120.200 0.027 0.000 4.044 55 E HA 0.207 4.557 4.350 -0.000 0.000 0.216 55 E C -2.373 174.222 176.600 -0.008 0.000 1.104 55 E CA -1.433 54.972 56.400 0.008 0.000 1.383 55 E CB 1.239 30.940 29.700 0.000 0.000 1.195 55 E HN 0.373 nan 8.360 nan 0.000 0.442 56 P HA 0.004 nan 4.420 nan 0.000 0.263 56 P C 0.214 177.508 177.300 -0.011 0.000 1.386 56 P CA 0.241 63.331 63.100 -0.018 0.000 0.797 56 P CB -0.788 30.910 31.700 -0.004 0.000 1.381 57 I N -3.616 116.949 120.570 -0.007 0.000 2.519 57 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 57 I C 1.581 177.693 176.117 -0.009 0.000 1.047 57 I CA -0.804 60.494 61.300 -0.005 0.000 1.381 57 I CB 1.264 39.264 38.000 -0.001 0.000 1.417 57 I HN -0.285 nan 8.210 nan 0.000 0.540 58 K N 2.552 122.947 120.400 -0.008 0.000 2.032 58 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 58 K C 0.092 176.687 176.600 -0.009 0.000 1.048 58 K CA 1.455 57.737 56.287 -0.009 0.000 0.927 58 K CB 0.104 32.600 32.500 -0.007 0.000 0.712 58 K HN 0.740 nan 8.250 nan 0.000 0.441 59 D N 1.527 121.923 120.400 -0.006 0.000 2.380 59 D HA 0.025 4.665 4.640 -0.000 0.000 0.230 59 D C -0.916 175.381 176.300 -0.006 0.000 1.154 59 D CA -0.114 53.883 54.000 -0.006 0.000 0.859 59 D CB 1.416 42.214 40.800 -0.004 0.000 1.045 59 D HN -0.033 nan 8.370 nan 0.000 0.495 60 V N 4.141 124.050 119.914 -0.008 0.000 2.800 60 V HA -0.163 3.957 4.120 -0.000 0.000 0.299 60 V C -0.079 176.013 176.094 -0.004 0.000 1.151 60 V CA 0.164 62.459 62.300 -0.007 0.000 1.297 60 V CB -0.378 31.440 31.823 -0.009 0.000 0.835 60 V HN 0.370 nan 8.190 nan 0.000 0.484 61 L N 6.790 128.012 121.223 -0.003 0.000 2.349 61 L HA 0.672 5.012 4.340 -0.000 0.000 0.275 61 L C -0.334 176.536 176.870 -0.000 0.000 1.115 61 L CA -0.025 54.815 54.840 -0.001 0.000 0.820 61 L CB 0.840 42.900 42.059 0.002 0.000 1.135 61 L HN 0.472 nan 8.230 nan 0.000 0.445 62 I N 4.221 124.791 120.570 0.000 0.000 2.307 62 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 62 I C 1.317 177.435 176.117 0.002 0.000 1.021 62 I CA -0.252 61.048 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 0.850 nan 8.210 nan 0.000 0.470 63 K N 2.930 123.332 120.400 0.003 0.000 2.218 63 K HA -0.216 4.104 4.320 -0.000 0.000 0.205 63 K C 1.283 177.886 176.600 0.004 0.000 1.046 63 K CA 2.062 58.352 56.287 0.004 0.000 0.933 63 K CB -0.557 31.946 32.500 0.005 0.000 0.728 63 K HN 0.690 nan 8.250 nan 0.000 0.454 64 T N -1.809 112.747 114.554 0.003 0.000 3.055 64 T HA 0.237 4.587 4.350 -0.000 0.000 0.265 64 T C 0.985 175.687 174.700 0.002 0.000 1.111 64 T CA 0.109 62.211 62.100 0.003 0.000 1.118 64 T CB -0.005 68.865 68.868 0.002 0.000 0.909 64 T HN 0.373 nan 8.240 nan 0.000 0.501 65 A N 2.596 125.417 122.820 0.002 0.000 2.279 65 A HA 0.637 4.957 4.320 -0.000 0.000 0.303 65 A C -2.355 175.231 177.584 0.002 0.000 1.108 65 A CA -1.932 50.106 52.037 0.002 0.000 0.830 65 A CB -0.050 18.951 19.000 0.001 0.000 1.106 65 A HN 0.236 nan 8.150 nan 0.000 0.493 66 P HA 0.073 nan 4.420 nan 0.000 0.265 66 P C 0.626 177.927 177.300 0.002 0.000 1.222 66 P CA -0.038 63.063 63.100 0.002 0.000 0.767 66 P CB 0.356 32.057 31.700 0.002 0.000 0.801 67 M N 4.627 124.229 119.600 0.003 0.000 2.143 67 M HA -0.139 4.341 4.480 -0.000 0.000 0.258 67 M C 0.149 176.450 176.300 0.003 0.000 1.071 67 M CA 1.921 57.223 55.300 0.003 0.000 1.088 67 M CB -0.337 32.266 32.600 0.004 0.000 1.360 67 M HN 0.254 nan 8.290 nan 0.000 0.404 68 L N 0.526 121.751 121.223 0.003 0.000 2.322 68 L HA 0.428 4.768 4.340 -0.000 0.000 0.281 68 L C -0.294 176.577 176.870 0.002 0.000 1.014 68 L CA -0.488 54.353 54.840 0.002 0.000 0.815 68 L CB 1.474 43.534 42.059 0.002 0.000 1.247 68 L HN 0.356 nan 8.230 nan 0.000 0.421 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