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 1vie_1_A DATA FIRST_RESID 19 DATA SEQUENCE PSNATFGMGD RVRKKSGAAW QGQIVGWYCT NLTPEGYAVE SEAHPGSVQI DATA SEQUENCE YPVAALERIN 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.245 177.300 -0.092 0.000 1.155 19 P CA 0.000 63.021 63.100 -0.132 0.000 0.800 19 P CB 0.000 31.547 31.700 -0.254 0.000 0.726 20 S N -0.075 115.578 115.700 -0.079 0.000 2.672 20 S HA -0.152 4.318 4.470 -0.001 0.000 0.250 20 S C 0.924 175.492 174.600 -0.054 0.000 0.975 20 S CA 1.513 59.680 58.200 -0.055 0.000 0.971 20 S CB -0.484 62.687 63.200 -0.048 0.000 0.765 20 S HN 0.666 nan 8.310 nan 0.000 0.543 21 N N 0.102 118.760 118.700 -0.070 0.000 1.944 21 N HA 0.202 4.941 4.740 -0.001 0.000 0.255 21 N C 0.201 175.681 175.510 -0.050 0.000 1.272 21 N CA 0.417 53.434 53.050 -0.055 0.000 0.783 21 N CB -0.304 38.149 38.487 -0.056 0.000 1.379 21 N HN 0.354 nan 8.380 nan 0.000 0.517 22 A N 0.410 123.189 122.820 -0.068 0.000 2.586 22 A HA 0.171 4.491 4.320 -0.001 0.000 0.231 22 A C 1.160 178.740 177.584 -0.007 0.000 1.055 22 A CA 0.991 53.029 52.037 0.002 0.000 0.756 22 A CB -0.085 18.922 19.000 0.013 0.000 0.988 22 A HN 0.402 nan 8.150 nan 0.000 0.509 23 T N 1.477 116.002 114.554 -0.048 0.000 2.857 23 T HA 0.102 4.452 4.350 -0.001 0.000 0.266 23 T C 0.040 174.465 174.700 -0.458 0.000 1.048 23 T CA 1.304 63.174 62.100 -0.383 0.000 1.139 23 T CB -0.329 68.079 68.868 -0.766 0.000 0.874 23 T HN 0.459 nan 8.240 nan 0.000 0.455 24 F N -0.139 119.766 119.950 -0.075 0.000 2.598 24 F HA 0.704 5.231 4.527 -0.001 0.000 0.327 24 F C 0.695 176.457 175.800 -0.063 0.000 1.057 24 F CA -1.889 55.993 58.000 -0.197 0.000 0.957 24 F CB 1.115 39.779 39.000 -0.560 0.000 1.278 24 F HN -0.022 nan 8.300 nan 0.000 0.484 25 G N 0.531 109.437 108.800 0.177 0.000 2.537 25 G HA2 0.546 4.506 3.960 -0.001 0.000 0.308 25 G HA3 0.546 4.506 3.960 -0.001 0.000 0.308 25 G C -0.908 174.061 174.900 0.114 0.000 1.237 25 G CA -1.062 44.116 45.100 0.130 0.000 0.968 25 G HN 0.329 nan 8.290 nan 0.000 0.481 26 M N 0.829 120.498 119.600 0.115 0.000 2.251 26 M HA 0.220 4.699 4.480 -0.001 0.000 0.343 26 M C 1.522 177.861 176.300 0.065 0.000 1.245 26 M CA 1.537 56.901 55.300 0.106 0.000 1.061 26 M CB 0.083 32.739 32.600 0.094 0.000 1.723 26 M HN 1.475 nan 8.290 nan 0.000 0.449 27 G N 2.520 111.352 108.800 0.053 0.000 2.234 27 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.235 27 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.235 27 G C -0.056 174.843 174.900 -0.000 0.000 0.997 27 G CA -0.139 44.977 45.100 0.027 0.000 0.623 27 G HN 0.624 nan 8.290 nan 0.000 0.514 28 D N 0.654 121.045 120.400 -0.014 0.000 2.472 28 D HA 0.295 4.934 4.640 -0.001 0.000 0.237 28 D C 0.820 177.053 176.300 -0.113 0.000 1.141 28 D CA 0.242 54.202 54.000 -0.067 0.000 0.875 28 D CB 0.577 41.317 40.800 -0.100 0.000 1.192 28 D HN 0.401 nan 8.370 nan 0.000 0.450 29 R N 1.637 122.070 120.500 -0.112 0.000 2.229 29 R HA 0.414 4.753 4.340 -0.001 0.000 0.328 29 R C -0.542 175.652 176.300 -0.176 0.000 1.009 29 R CA -0.555 55.477 56.100 -0.113 0.000 0.864 29 R CB 0.538 30.791 30.300 -0.077 0.000 1.085 29 R HN 0.331 nan 8.270 nan 0.000 0.453 30 V N 1.443 121.243 119.914 -0.190 0.000 3.158 30 V HA 0.773 4.893 4.120 -0.001 0.000 0.311 30 V C -1.006 175.013 176.094 -0.124 0.000 1.181 30 V CA -1.193 60.962 62.300 -0.242 0.000 1.054 30 V CB 2.125 33.673 31.823 -0.458 0.000 1.085 30 V HN 0.937 nan 8.190 nan 0.000 0.446 31 R N 0.148 120.586 120.500 -0.104 0.000 2.799 31 R HA 0.646 4.985 4.340 -0.001 0.000 0.270 31 R C -1.094 175.174 176.300 -0.053 0.000 1.010 31 R CA -1.044 55.026 56.100 -0.049 0.000 0.916 31 R CB 2.142 32.413 30.300 -0.048 0.000 1.228 31 R HN 0.679 nan 8.270 nan 0.000 0.469 32 K N 1.087 121.456 120.400 -0.052 0.000 2.298 32 K HA 0.127 4.447 4.320 -0.001 0.000 0.280 32 K C 0.392 176.958 176.600 -0.057 0.000 1.032 32 K CA -0.188 56.025 56.287 -0.122 0.000 0.958 32 K CB 1.096 33.471 32.500 -0.209 0.000 0.978 32 K HN 0.519 nan 8.250 nan 0.000 0.472 33 K N 0.570 120.945 120.400 -0.042 0.000 2.148 33 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 33 K C 0.597 177.191 176.600 -0.011 0.000 1.050 33 K CA 0.976 57.255 56.287 -0.013 0.000 0.942 33 K CB 0.145 32.647 32.500 0.003 0.000 0.724 33 K HN 0.706 nan 8.250 nan 0.000 0.446 34 S N -2.273 113.416 115.700 -0.017 0.000 2.643 34 S HA 0.599 5.069 4.470 -0.001 0.000 0.270 34 S C 0.245 174.843 174.600 -0.003 0.000 1.166 34 S CA -0.562 57.635 58.200 -0.005 0.000 0.815 34 S CB 1.416 64.618 63.200 0.002 0.000 1.139 34 S HN 0.372 nan 8.310 nan 0.000 0.472 35 G N 1.228 110.034 108.800 0.010 0.000 2.547 35 G HA2 0.251 4.211 3.960 -0.001 0.000 0.271 35 G HA3 0.251 4.211 3.960 -0.001 0.000 0.271 35 G C 0.446 175.366 174.900 0.033 0.000 1.209 35 G CA 0.224 45.336 45.100 0.020 0.000 0.959 35 G HN 2.193 nan 8.290 nan 0.000 0.563 36 A N 0.080 122.930 122.820 0.050 0.000 2.531 36 A HA 0.665 4.984 4.320 -0.001 0.000 0.236 36 A C 1.008 178.650 177.584 0.098 0.000 1.062 36 A CA 1.512 53.601 52.037 0.087 0.000 0.760 36 A CB -0.108 18.963 19.000 0.118 0.000 0.995 36 A HN 2.486 nan 8.150 nan 0.000 0.501 37 A N 2.309 125.207 122.820 0.130 0.000 2.286 37 A HA 0.684 5.004 4.320 -0.001 0.000 0.286 37 A C -0.324 177.439 177.584 0.298 0.000 1.097 37 A CA -0.393 51.723 52.037 0.132 0.000 0.821 37 A CB 0.568 19.614 19.000 0.077 0.000 1.076 37 A HN 1.267 nan 8.150 nan 0.000 0.490 38 W N 0.426 121.708 121.300 -0.030 0.000 3.818 38 W HA 0.456 5.116 4.660 -0.000 0.000 0.283 38 W C -1.757 174.748 176.519 -0.023 0.000 1.265 38 W CA -0.161 57.194 57.345 0.016 0.000 1.226 38 W CB 1.352 30.861 29.460 0.083 0.000 1.281 38 W HN 0.913 nan 8.180 nan 0.000 0.539 39 Q N 3.416 123.024 119.800 -0.320 0.000 2.352 39 Q HA 0.597 4.937 4.340 -0.001 0.000 0.270 39 Q C -0.592 175.251 176.000 -0.262 0.000 1.006 39 Q CA 0.056 55.748 55.803 -0.185 0.000 0.880 39 Q CB 2.304 30.942 28.738 -0.168 0.000 1.392 39 Q HN 0.797 nan 8.270 nan 0.000 0.401 40 G N 1.679 110.407 108.800 -0.119 0.000 2.367 40 G HA2 0.164 4.124 3.960 -0.001 0.000 0.272 40 G HA3 0.164 4.124 3.960 -0.001 0.000 0.272 40 G C -1.985 172.898 174.900 -0.027 0.000 1.271 40 G CA -0.407 44.637 45.100 -0.094 0.000 0.893 40 G HN 0.608 nan 8.290 nan 0.000 0.485 41 Q N 0.457 120.262 119.800 0.008 0.000 2.235 41 Q HA 0.574 4.914 4.340 -0.001 0.000 0.256 41 Q C -0.334 175.707 176.000 0.069 0.000 0.951 41 Q CA -0.794 55.018 55.803 0.016 0.000 0.890 41 Q CB 1.817 30.560 28.738 0.009 0.000 1.279 41 Q HN 0.462 nan 8.270 nan 0.000 0.444 42 I N 3.576 124.172 120.570 0.043 0.000 2.598 42 I HA -0.063 4.107 4.170 -0.001 0.000 0.284 42 I C 1.166 177.373 176.117 0.150 0.000 1.140 42 I CA 0.170 61.538 61.300 0.113 0.000 1.420 42 I CB 0.753 38.790 38.000 0.062 0.000 1.387 42 I HN 0.705 nan 8.210 nan 0.000 0.553 43 V N 3.322 123.354 119.914 0.195 0.000 3.398 43 V HA 0.732 4.851 4.120 -0.001 0.000 0.298 43 V C 0.414 176.630 176.094 0.202 0.000 1.496 43 V CA 0.468 62.870 62.300 0.170 0.000 1.044 43 V CB 0.281 32.187 31.823 0.138 0.000 0.880 43 V HN 0.845 nan 8.190 nan 0.000 0.443 44 G N -1.126 107.846 108.800 0.287 0.000 2.340 44 G HA2 0.453 4.412 3.960 -0.001 0.000 0.299 44 G HA3 0.453 4.412 3.960 -0.001 0.000 0.299 44 G C -2.538 172.647 174.900 0.474 0.000 1.291 44 G CA -0.041 45.251 45.100 0.319 0.000 0.841 44 G HN 0.730 nan 8.290 nan 0.000 0.500 45 W N 0.035 121.431 121.300 0.160 0.000 3.248 45 W HA 0.652 5.311 4.660 -0.000 0.000 0.311 45 W C -2.370 174.227 176.519 0.129 0.000 1.258 45 W CA -1.181 56.206 57.345 0.070 0.000 1.191 45 W CB 1.708 31.180 29.460 0.020 0.000 1.389 45 W HN 1.108 nan 8.180 nan 0.000 0.561 46 Y N 1.619 121.057 120.300 -1.436 0.000 2.609 46 Y HA 0.693 5.243 4.550 -0.001 0.000 0.336 46 Y C -1.708 173.473 175.900 -1.199 0.000 1.129 46 Y CA -1.643 55.848 58.100 -1.016 0.000 1.040 46 Y CB 1.209 39.383 38.460 -0.477 0.000 1.310 46 Y HN 0.685 nan 8.280 nan 0.000 0.460 47 C N 3.023 121.977 119.300 -0.577 0.000 2.752 47 C HA 0.890 5.350 4.460 -0.001 0.000 0.360 47 C C -0.756 174.141 174.990 -0.155 0.000 1.081 47 C CA 0.701 59.436 59.018 -0.472 0.000 1.272 47 C CB 0.570 28.156 27.740 -0.257 0.000 1.754 47 C HN 1.368 nan 8.230 nan 0.000 0.483 48 T N 2.342 116.812 114.554 -0.141 0.000 2.838 48 T HA 0.447 4.797 4.350 -0.001 0.000 0.292 48 T C 0.631 175.298 174.700 -0.055 0.000 1.113 48 T CA -0.446 61.625 62.100 -0.048 0.000 1.008 48 T CB 1.307 70.177 68.868 0.004 0.000 1.259 48 T HN 0.551 nan 8.240 nan 0.000 0.520 49 N N -0.442 118.241 118.700 -0.028 0.000 2.166 49 N HA -0.006 4.734 4.740 -0.001 0.000 0.186 49 N C 1.619 177.110 175.510 -0.031 0.000 1.019 49 N CA 0.866 53.901 53.050 -0.026 0.000 0.856 49 N CB -0.417 38.061 38.487 -0.014 0.000 0.993 49 N HN 0.524 nan 8.380 nan 0.000 0.426 50 L N -0.429 120.778 121.223 -0.026 0.000 2.109 50 L HA 0.059 4.398 4.340 -0.001 0.000 0.207 50 L C 0.020 176.866 176.870 -0.040 0.000 1.086 50 L CA 1.330 56.157 54.840 -0.021 0.000 0.760 50 L CB -0.077 41.979 42.059 -0.005 0.000 0.910 50 L HN -0.021 nan 8.230 nan 0.000 0.437 51 T N 1.341 115.849 114.554 -0.077 0.000 3.327 51 T HA 0.292 4.641 4.350 -0.001 0.000 0.373 51 T C -2.142 172.391 174.700 -0.279 0.000 1.589 51 T CA -0.859 61.139 62.100 -0.170 0.000 1.497 51 T CB 1.016 69.763 68.868 -0.201 0.000 1.032 51 T HN 0.059 nan 8.240 nan 0.000 0.640 52 P HA -0.000 nan 4.420 nan 0.000 0.234 52 P C 0.183 177.335 177.300 -0.248 0.000 1.167 52 P CA 0.798 63.795 63.100 -0.173 0.000 0.763 52 P CB 0.436 32.096 31.700 -0.067 0.000 0.835 53 E N 0.006 119.987 120.200 -0.366 0.000 2.432 53 E HA 0.518 4.868 4.350 -0.001 0.000 0.272 53 E C -0.963 175.213 176.600 -0.706 0.000 0.937 53 E CA -0.649 55.483 56.400 -0.445 0.000 0.812 53 E CB 0.776 30.470 29.700 -0.010 0.000 1.377 53 E HN -0.020 nan 8.360 nan 0.000 0.399 54 G N 2.622 110.597 108.800 -1.374 0.000 2.574 54 G HA2 0.596 4.556 3.960 -0.001 0.000 0.299 54 G HA3 0.596 4.556 3.960 -0.001 0.000 0.299 54 G C -1.758 172.506 174.900 -1.061 0.000 1.298 54 G CA -0.408 43.930 45.100 -1.270 0.000 0.952 54 G HN 0.325 nan 8.290 nan 0.000 0.477 55 Y N -0.504 119.846 120.300 0.083 0.000 2.512 55 Y HA 0.665 5.214 4.550 -0.001 0.000 0.348 55 Y C 0.424 176.502 175.900 0.297 0.000 0.990 55 Y CA -0.742 57.527 58.100 0.281 0.000 1.033 55 Y CB 2.613 41.283 38.460 0.351 0.000 1.259 55 Y HN 0.782 nan 8.280 nan 0.000 0.461 56 A N 1.841 124.905 122.820 0.407 0.000 2.305 56 A HA 0.820 5.139 4.320 -0.001 0.000 0.322 56 A C -1.390 176.366 177.584 0.286 0.000 1.187 56 A CA -0.611 51.569 52.037 0.237 0.000 0.825 56 A CB 0.593 19.680 19.000 0.145 0.000 1.164 56 A HN 0.495 nan 8.150 nan 0.000 0.498 57 V N 2.410 122.491 119.914 0.279 0.000 2.525 57 V HA 0.335 4.454 4.120 -0.001 0.000 0.299 57 V C -0.096 176.292 176.094 0.490 0.000 1.034 57 V CA -0.601 61.928 62.300 0.382 0.000 0.863 57 V CB 1.511 33.649 31.823 0.526 0.000 0.999 57 V HN 1.009 nan 8.190 nan 0.000 0.423 58 E N 3.007 123.399 120.200 0.321 0.000 2.194 58 E HA 0.353 4.703 4.350 -0.001 0.000 0.284 58 E C 0.161 176.851 176.600 0.150 0.000 1.035 58 E CA -0.188 56.376 56.400 0.273 0.000 0.836 58 E CB 1.178 30.970 29.700 0.154 0.000 1.070 58 E HN 0.733 nan 8.360 nan 0.000 0.401 59 S N 3.126 118.857 115.700 0.051 0.000 2.560 59 S HA -0.071 4.399 4.470 -0.001 0.000 0.284 59 S C 1.042 175.496 174.600 -0.244 0.000 1.327 59 S CA 0.257 58.199 58.200 -0.429 0.000 1.055 59 S CB 0.630 63.419 63.200 -0.685 0.000 0.868 59 S HN 0.682 nan 8.310 nan 0.000 0.506 60 E N 3.546 123.580 120.200 -0.276 0.000 2.435 60 E HA 0.099 4.449 4.350 -0.001 0.000 0.195 60 E C 1.471 177.938 176.600 -0.220 0.000 1.029 60 E CA 0.687 56.976 56.400 -0.185 0.000 0.865 60 E CB -0.129 29.478 29.700 -0.155 0.000 0.833 60 E HN 0.635 nan 8.360 nan 0.000 0.510 61 A N 1.171 123.774 122.820 -0.361 0.000 2.044 61 A HA 0.032 4.351 4.320 -0.001 0.000 0.213 61 A C 0.504 177.838 177.584 -0.416 0.000 1.169 61 A CA 0.234 52.005 52.037 -0.443 0.000 0.724 61 A CB -0.024 18.564 19.000 -0.687 0.000 0.840 61 A HN 0.205 nan 8.150 nan 0.000 0.463 62 H N 0.065 119.048 119.070 -0.145 0.000 2.541 62 H HA 0.321 4.876 4.556 -0.001 0.000 0.246 62 H C -2.913 172.389 175.328 -0.044 0.000 1.341 62 H CA -2.942 53.058 56.048 -0.080 0.000 1.469 62 H CB -0.054 29.660 29.762 -0.079 0.000 1.472 62 H HN 0.170 nan 8.280 nan 0.000 0.503 63 P HA 0.044 nan 4.420 nan 0.000 0.262 63 P C 1.252 178.596 177.300 0.073 0.000 1.182 63 P CA 1.277 64.408 63.100 0.051 0.000 0.761 63 P CB 0.738 32.456 31.700 0.030 0.000 0.795 64 G N 1.912 110.759 108.800 0.078 0.000 2.258 64 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.233 64 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.233 64 G C 0.280 175.247 174.900 0.111 0.000 1.006 64 G CA -0.091 45.056 45.100 0.079 0.000 0.620 64 G HN 0.582 nan 8.290 nan 0.000 0.511 65 S N 0.540 116.337 115.700 0.161 0.000 2.465 65 S HA 0.617 5.087 4.470 -0.001 0.000 0.279 65 S C 0.168 174.986 174.600 0.364 0.000 1.201 65 S CA -0.271 58.073 58.200 0.240 0.000 1.053 65 S CB 2.011 65.391 63.200 0.300 0.000 0.953 65 S HN 0.671 nan 8.310 nan 0.000 0.488 66 V N 3.827 123.894 119.914 0.255 0.000 2.628 66 V HA 0.534 4.654 4.120 -0.001 0.000 0.306 66 V C -0.255 175.845 176.094 0.009 0.000 1.045 66 V CA -0.710 61.730 62.300 0.233 0.000 0.905 66 V CB 2.027 33.917 31.823 0.112 0.000 0.997 66 V HN 0.725 nan 8.190 nan 0.000 0.436 67 Q N 2.461 122.130 119.800 -0.218 0.000 2.394 67 Q HA 0.718 5.058 4.340 -0.001 0.000 0.273 67 Q C -0.991 174.606 176.000 -0.672 0.000 1.089 67 Q CA -0.515 54.837 55.803 -0.751 0.000 0.812 67 Q CB 2.404 30.140 28.738 -1.669 0.000 1.353 67 Q HN 0.795 nan 8.270 nan 0.000 0.438 68 I N -0.640 119.464 120.570 -0.777 0.000 2.412 68 I HA 0.691 4.860 4.170 -0.001 0.000 0.296 68 I C -1.215 174.526 176.117 -0.627 0.000 0.987 68 I CA -0.823 60.175 61.300 -0.504 0.000 1.180 68 I CB 1.142 38.834 38.000 -0.512 0.000 1.340 68 I HN 0.481 nan 8.210 nan 0.000 0.455 69 Y N 3.581 123.998 120.300 0.195 0.000 2.597 69 Y HA 0.579 5.129 4.550 -0.001 0.000 0.340 69 Y C -2.667 173.338 175.900 0.175 0.000 1.097 69 Y CA -2.509 55.685 58.100 0.157 0.000 1.037 69 Y CB 1.869 40.392 38.460 0.104 0.000 1.305 69 Y HN 0.438 nan 8.280 nan 0.000 0.463 70 P HA 0.062 nan 4.420 nan 0.000 0.274 70 P C 0.898 178.328 177.300 0.216 0.000 1.231 70 P CA -0.108 63.058 63.100 0.110 0.000 0.790 70 P CB 1.404 33.144 31.700 0.066 0.000 0.951 71 V N 2.833 122.874 119.914 0.211 0.000 2.317 71 V HA -0.346 3.773 4.120 -0.001 0.000 0.251 71 V C 2.094 178.332 176.094 0.241 0.000 1.065 71 V CA 2.958 65.468 62.300 0.350 0.000 1.049 71 V CB -1.388 30.605 31.823 0.283 0.000 0.651 71 V HN 0.670 nan 8.190 nan 0.000 0.450 72 A N -0.471 122.431 122.820 0.137 0.000 2.024 72 A HA -0.066 4.253 4.320 -0.001 0.000 0.220 72 A C 2.311 179.955 177.584 0.100 0.000 1.164 72 A CA 2.160 54.256 52.037 0.097 0.000 0.643 72 A CB -0.836 18.200 19.000 0.059 0.000 0.806 72 A HN 0.980 nan 8.150 nan 0.000 0.451 73 A N -1.852 121.033 122.820 0.109 0.000 2.169 73 A HA 0.441 4.761 4.320 -0.001 0.000 0.212 73 A C 0.537 178.132 177.584 0.018 0.000 1.153 73 A CA 0.428 52.492 52.037 0.044 0.000 0.756 73 A CB -0.127 18.882 19.000 0.015 0.000 0.813 73 A HN 0.337 nan 8.150 nan 0.000 0.471 74 L N 0.030 121.325 121.223 0.121 0.000 2.330 74 L HA 0.511 4.851 4.340 -0.001 0.000 0.271 74 L C -0.050 176.926 176.870 0.177 0.000 1.013 74 L CA -0.729 54.175 54.840 0.107 0.000 0.816 74 L CB 1.652 43.808 42.059 0.162 0.000 1.287 74 L HN 0.513 nan 8.230 nan 0.000 0.435 75 E N 1.208 121.433 120.200 0.041 0.000 2.308 75 E HA 0.531 4.881 4.350 -0.001 0.000 0.275 75 E C -0.909 175.656 176.600 -0.057 0.000 0.890 75 E CA -1.040 55.415 56.400 0.091 0.000 0.754 75 E CB 1.987 31.729 29.700 0.071 0.000 1.207 75 E HN 0.400 nan 8.360 nan 0.000 0.426 76 R N 2.743 123.244 120.500 0.001 0.000 2.590 76 R HA 0.227 4.566 4.340 -0.001 0.000 0.274 76 R C 0.095 176.366 176.300 -0.048 0.000 1.061 76 R CA -0.307 55.737 56.100 -0.094 0.000 1.081 76 R CB 0.476 30.803 30.300 0.046 0.000 0.984 76 R HN 0.720 nan 8.270 nan 0.000 0.448 77 I N 1.640 122.167 120.570 -0.072 0.000 2.337 77 I HA 0.324 4.494 4.170 -0.001 0.000 0.285 77 I C -0.736 175.363 176.117 -0.030 0.000 1.041 77 I CA -0.702 60.570 61.300 -0.046 0.000 1.199 77 I CB 1.106 39.074 38.000 -0.053 0.000 1.370 77 I HN 0.561 nan 8.210 nan 0.000 0.470 78 N N 0.000 118.691 118.700 -0.015 0.000 1.763 78 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 78 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 78 N CB 0.000 38.489 38.487 0.003 0.000 1.341 78 N HN 0.000 nan 8.380 nan 0.000 0.667