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 1zv1_1_A DATA FIRST_RESID 6 DATA SEQUENCE QDVFLDYCQK LLEKFRYPWE LMPLMYVILK DADANIEEAS RRIEEGQYVV DATA SEQUENCE NEYSRQHNL 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.090 176.000 0.150 0.000 1.003 6 Q CA 0.000 55.861 55.803 0.096 0.000 1.022 6 Q CB 0.000 28.777 28.738 0.064 0.000 1.108 7 D N 0.171 120.626 120.400 0.092 0.000 2.117 7 D HA -0.088 4.553 4.640 0.001 0.000 0.197 7 D C 1.605 177.941 176.300 0.061 0.000 0.987 7 D CA 1.884 55.934 54.000 0.082 0.000 0.829 7 D CB 0.069 40.899 40.800 0.051 0.000 0.961 7 D HN 0.224 nan 8.370 nan 0.000 0.460 8 V N 0.213 120.137 119.914 0.016 0.000 2.358 8 V HA -0.174 3.947 4.120 0.001 0.000 0.246 8 V C 2.185 178.194 176.094 -0.141 0.000 1.047 8 V CA 1.446 63.692 62.300 -0.090 0.000 1.035 8 V CB -0.665 31.070 31.823 -0.147 0.000 0.658 8 V HN 0.214 nan 8.190 nan 0.000 0.452 9 F N 0.391 120.252 119.950 -0.149 0.000 2.095 9 F HA -0.214 4.314 4.527 0.001 0.000 0.298 9 F C 2.038 177.849 175.800 0.018 0.000 1.104 9 F CA 1.774 59.721 58.000 -0.087 0.000 1.232 9 F CB -0.184 38.795 39.000 -0.035 0.000 0.987 9 F HN 0.034 nan 8.300 nan 0.000 0.475 10 L N -0.283 121.026 121.223 0.142 0.000 2.141 10 L HA -0.187 4.154 4.340 0.001 0.000 0.209 10 L C 2.094 178.988 176.870 0.040 0.000 1.094 10 L CA 1.411 56.309 54.840 0.097 0.000 0.763 10 L CB -0.775 41.401 42.059 0.194 0.000 0.908 10 L HN 0.130 nan 8.230 nan 0.000 0.437 11 D N -0.535 119.883 120.400 0.031 0.000 2.104 11 D HA -0.244 4.397 4.640 0.001 0.000 0.194 11 D C 2.074 178.427 176.300 0.090 0.000 0.994 11 D CA 1.496 55.524 54.000 0.048 0.000 0.830 11 D CB 0.006 40.810 40.800 0.008 0.000 0.959 11 D HN 0.157 nan 8.370 nan 0.000 0.452 12 Y N 0.412 120.645 120.300 -0.112 0.000 2.224 12 Y HA -0.150 4.401 4.550 0.001 0.000 0.289 12 Y C 2.739 178.527 175.900 -0.186 0.000 1.146 12 Y CA 0.168 58.175 58.100 -0.155 0.000 1.182 12 Y CB -1.080 37.235 38.460 -0.241 0.000 0.983 12 Y HN 0.187 nan 8.280 nan 0.000 0.524 13 C N -0.511 118.718 119.300 -0.118 0.000 2.413 13 C HA -0.240 4.220 4.460 0.001 0.000 0.276 13 C C 2.830 177.811 174.990 -0.015 0.000 1.248 13 C CA 1.484 60.426 59.018 -0.128 0.000 1.742 13 C CB -1.189 26.455 27.740 -0.159 0.000 2.017 13 C HN 0.572 nan 8.230 nan 0.000 0.481 14 Q N 0.710 120.535 119.800 0.042 0.000 2.167 14 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 14 Q C 2.143 178.214 176.000 0.118 0.000 0.970 14 Q CA 1.376 57.252 55.803 0.121 0.000 0.855 14 Q CB -0.052 28.819 28.738 0.222 0.000 0.911 14 Q HN 0.631 nan 8.270 nan 0.000 0.438 15 K N 0.003 120.462 120.400 0.099 0.000 2.057 15 K HA -0.160 4.160 4.320 0.001 0.000 0.207 15 K C 2.055 178.693 176.600 0.063 0.000 1.049 15 K CA 1.030 57.361 56.287 0.074 0.000 0.931 15 K CB -0.104 32.437 32.500 0.068 0.000 0.714 15 K HN 0.163 nan 8.250 nan 0.000 0.440 16 L N 1.189 122.458 121.223 0.077 0.000 2.056 16 L HA -0.111 4.230 4.340 0.001 0.000 0.207 16 L C 2.055 179.079 176.870 0.256 0.000 1.078 16 L CA 1.243 56.175 54.840 0.153 0.000 0.749 16 L CB -0.473 41.653 42.059 0.112 0.000 0.901 16 L HN 0.078 nan 8.230 nan 0.000 0.433 17 L N -0.396 120.946 121.223 0.199 0.000 2.012 17 L HA -0.249 4.092 4.340 0.001 0.000 0.210 17 L C 2.415 179.406 176.870 0.203 0.000 1.073 17 L CA 1.916 56.908 54.840 0.255 0.000 0.748 17 L CB -0.478 41.682 42.059 0.168 0.000 0.891 17 L HN 0.370 nan 8.230 nan 0.000 0.431 18 E N -0.841 119.437 120.200 0.130 0.000 2.106 18 E HA -0.265 4.086 4.350 0.001 0.000 0.192 18 E C 2.124 178.712 176.600 -0.020 0.000 0.984 18 E CA 1.091 57.532 56.400 0.067 0.000 0.806 18 E CB -0.124 29.615 29.700 0.065 0.000 0.750 18 E HN 0.433 nan 8.360 nan 0.000 0.458 19 K N 0.418 120.783 120.400 -0.059 0.000 2.063 19 K HA -0.149 4.172 4.320 0.001 0.000 0.208 19 K C 1.101 177.433 176.600 -0.447 0.000 1.048 19 K CA 1.286 57.410 56.287 -0.272 0.000 0.928 19 K CB -0.046 32.230 32.500 -0.373 0.000 0.713 19 K HN 0.049 nan 8.250 nan 0.000 0.442 20 F N 0.957 120.792 119.950 -0.192 0.000 2.693 20 F HA 0.266 4.794 4.527 0.001 0.000 0.303 20 F C 0.089 175.523 175.800 -0.610 0.000 1.097 20 F CA -0.281 57.460 58.000 -0.432 0.000 1.330 20 F CB 0.573 39.229 39.000 -0.573 0.000 1.067 20 F HN -0.055 nan 8.300 nan 0.000 0.565 21 R N -0.757 119.627 120.500 -0.194 0.000 3.525 21 R HA -0.239 4.102 4.340 0.001 0.000 0.276 21 R C -1.352 174.917 176.300 -0.051 0.000 1.116 21 R CA 0.304 56.341 56.100 -0.105 0.000 0.745 21 R CB -3.185 27.059 30.300 -0.093 0.000 1.185 21 R HN 0.252 nan 8.270 nan 0.000 0.454 22 Y N 1.251 121.622 120.300 0.119 0.000 2.301 22 Y HA 0.395 4.946 4.550 0.001 0.000 0.325 22 Y C -1.122 174.837 175.900 0.098 0.000 1.203 22 Y CA -2.524 55.632 58.100 0.093 0.000 1.255 22 Y CB 0.296 38.801 38.460 0.074 0.000 1.232 22 Y HN 0.016 nan 8.280 nan 0.000 0.501 23 P HA -0.086 nan 4.420 nan 0.000 0.276 23 P C 0.791 178.231 177.300 0.234 0.000 1.244 23 P CA -0.433 62.803 63.100 0.227 0.000 0.801 23 P CB 0.943 32.747 31.700 0.174 0.000 1.006 24 W N 2.226 123.570 121.300 0.073 0.000 2.331 24 W HA -0.220 4.441 4.660 0.002 0.000 0.291 24 W C 1.406 177.950 176.519 0.041 0.000 1.214 24 W CA 1.982 59.362 57.345 0.058 0.000 1.228 24 W CB -0.212 29.274 29.460 0.044 0.000 1.135 24 W HN 0.495 nan 8.180 nan 0.000 0.537 25 E N 0.673 120.943 120.200 0.117 0.000 2.267 25 E HA -0.198 4.153 4.350 0.001 0.000 0.197 25 E C 1.908 178.446 176.600 -0.104 0.000 0.998 25 E CA 1.351 57.758 56.400 0.012 0.000 0.830 25 E CB -0.662 29.072 29.700 0.057 0.000 0.751 25 E HN 0.365 nan 8.360 nan 0.000 0.491 26 L N -0.124 121.024 121.223 -0.124 0.000 2.611 26 L HA 0.099 4.440 4.340 0.001 0.000 0.229 26 L C 1.776 178.511 176.870 -0.225 0.000 1.137 26 L CA -0.319 54.411 54.840 -0.184 0.000 0.901 26 L CB -0.275 41.637 42.059 -0.245 0.000 1.098 26 L HN 0.192 nan 8.230 nan 0.000 0.456 27 M N 0.519 119.909 119.600 -0.349 0.000 2.108 27 M HA -0.157 4.324 4.480 0.001 0.000 0.257 27 M C -0.123 176.054 176.300 -0.206 0.000 1.071 27 M CA 2.253 57.311 55.300 -0.404 0.000 1.093 27 M CB -1.910 30.180 32.600 -0.851 0.000 1.345 27 M HN 0.067 nan 8.290 nan 0.000 0.403 28 P HA -0.138 nan 4.420 nan 0.000 0.216 28 P C 1.762 179.060 177.300 -0.004 0.000 1.150 28 P CA 1.187 64.233 63.100 -0.089 0.000 0.843 28 P CB -0.172 31.462 31.700 -0.111 0.000 0.787 29 L N -2.482 118.699 121.223 -0.070 0.000 2.109 29 L HA -0.097 4.243 4.340 0.001 0.000 0.207 29 L C 2.371 179.216 176.870 -0.042 0.000 1.086 29 L CA 1.049 55.847 54.840 -0.070 0.000 0.760 29 L CB -0.845 41.116 42.059 -0.164 0.000 0.910 29 L HN -0.005 nan 8.230 nan 0.000 0.437 30 M N -0.872 118.696 119.600 -0.055 0.000 2.159 30 M HA -0.239 4.242 4.480 0.001 0.000 0.263 30 M C 2.379 178.693 176.300 0.023 0.000 1.063 30 M CA 1.789 57.071 55.300 -0.029 0.000 1.110 30 M CB -1.182 31.394 32.600 -0.040 0.000 1.374 30 M HN 0.213 nan 8.290 nan 0.000 0.411 31 Y N 1.225 121.509 120.300 -0.025 0.000 2.128 31 Y HA -0.232 4.318 4.550 0.001 0.000 0.284 31 Y C 2.309 178.308 175.900 0.164 0.000 1.154 31 Y CA 1.868 60.045 58.100 0.128 0.000 1.149 31 Y CB -0.257 38.275 38.460 0.119 0.000 0.976 31 Y HN -0.070 nan 8.280 nan 0.000 0.505 32 V N 0.667 120.737 119.914 0.260 0.000 2.295 32 V HA -0.336 3.785 4.120 0.001 0.000 0.246 32 V C 2.362 178.476 176.094 0.033 0.000 1.049 32 V CA 2.233 64.618 62.300 0.140 0.000 1.024 32 V CB -0.665 31.227 31.823 0.114 0.000 0.648 32 V HN 0.477 nan 8.190 nan 0.000 0.447 33 I N -0.626 119.952 120.570 0.013 0.000 2.179 33 I HA -0.260 3.911 4.170 0.001 0.000 0.242 33 I C 2.355 178.472 176.117 -0.001 0.000 1.088 33 I CA 1.621 62.914 61.300 -0.012 0.000 1.357 33 I CB -0.280 37.696 38.000 -0.041 0.000 1.051 33 I HN 0.252 nan 8.210 nan 0.000 0.409 34 L N 0.530 121.753 121.223 -0.001 0.000 2.093 34 L HA -0.213 4.127 4.340 0.001 0.000 0.208 34 L C 2.629 179.592 176.870 0.156 0.000 1.085 34 L CA 1.292 56.146 54.840 0.024 0.000 0.755 34 L CB -0.419 41.551 42.059 -0.149 0.000 0.904 34 L HN 0.231 nan 8.230 nan 0.000 0.435 35 K N 0.097 120.584 120.400 0.145 0.000 2.057 35 K HA -0.206 4.115 4.320 0.001 0.000 0.207 35 K C 1.580 178.173 176.600 -0.013 0.000 1.049 35 K CA 1.748 58.031 56.287 -0.007 0.000 0.931 35 K CB 0.034 32.347 32.500 -0.311 0.000 0.714 35 K HN 0.196 nan 8.250 nan 0.000 0.440 36 D N 0.317 120.714 120.400 -0.005 0.000 2.182 36 D HA -0.134 4.506 4.640 0.001 0.000 0.201 36 D C 1.205 177.509 176.300 0.007 0.000 0.986 36 D CA 1.322 55.320 54.000 -0.003 0.000 0.847 36 D CB -0.029 40.769 40.800 -0.003 0.000 0.942 36 D HN 0.366 nan 8.370 nan 0.000 0.467 37 A N 0.178 123.010 122.820 0.021 0.000 2.370 37 A HA 0.047 4.368 4.320 0.001 0.000 0.238 37 A C 0.083 177.693 177.584 0.043 0.000 1.289 37 A CA -0.042 52.009 52.037 0.023 0.000 0.885 37 A CB 0.042 19.052 19.000 0.015 0.000 0.961 37 A HN -0.004 nan 8.150 nan 0.000 0.499 38 D N -1.693 118.738 120.400 0.052 0.000 2.837 38 D HA -0.276 4.365 4.640 0.001 0.000 0.230 38 D C 0.742 177.124 176.300 0.137 0.000 1.152 38 D CA 1.227 55.268 54.000 0.068 0.000 0.736 38 D CB -1.629 39.196 40.800 0.041 0.000 1.084 38 D HN 1.516 nan 8.370 nan 0.000 0.429 39 A N -0.507 122.443 122.820 0.218 0.000 2.905 39 A HA -0.308 4.013 4.320 0.001 0.000 0.260 39 A C 0.433 178.109 177.584 0.153 0.000 1.398 39 A CA 1.135 53.349 52.037 0.295 0.000 0.840 39 A CB -1.717 17.560 19.000 0.461 0.000 1.059 39 A HN 0.423 nan 8.150 nan 0.000 0.647 40 N N 0.226 118.959 118.700 0.056 0.000 2.602 40 N HA 0.348 5.089 4.740 0.001 0.000 0.238 40 N C 0.778 176.239 175.510 -0.082 0.000 1.084 40 N CA 0.237 53.278 53.050 -0.016 0.000 0.952 40 N CB 0.001 38.491 38.487 0.004 0.000 1.244 40 N HN 0.598 nan 8.380 nan 0.000 0.512 41 I N 2.625 123.068 120.570 -0.211 0.000 2.264 41 I HA -0.258 3.913 4.170 0.001 0.000 0.248 41 I C 1.263 177.317 176.117 -0.105 0.000 1.111 41 I CA 1.468 62.633 61.300 -0.225 0.000 1.382 41 I CB 0.359 38.087 38.000 -0.452 0.000 1.060 41 I HN 0.426 nan 8.210 nan 0.000 0.418 42 E N 0.543 120.686 120.200 -0.095 0.000 2.051 42 E HA -0.295 4.056 4.350 0.001 0.000 0.192 42 E C 1.994 178.588 176.600 -0.011 0.000 0.991 42 E CA 1.536 57.911 56.400 -0.043 0.000 0.799 42 E CB -0.253 29.422 29.700 -0.042 0.000 0.748 42 E HN 0.493 nan 8.360 nan 0.000 0.449 43 E N 0.460 120.651 120.200 -0.015 0.000 2.072 43 E HA -0.084 4.267 4.350 0.001 0.000 0.191 43 E C 1.846 178.449 176.600 0.005 0.000 0.985 43 E CA 1.316 57.715 56.400 -0.002 0.000 0.801 43 E CB -0.385 29.313 29.700 -0.003 0.000 0.750 43 E HN 0.206 nan 8.360 nan 0.000 0.452 44 A N 0.015 122.834 122.820 -0.001 0.000 1.908 44 A HA -0.197 4.124 4.320 0.001 0.000 0.218 44 A C 2.457 180.061 177.584 0.034 0.000 1.181 44 A CA 2.039 54.078 52.037 0.002 0.000 0.627 44 A CB -0.872 18.122 19.000 -0.009 0.000 0.818 44 A HN 0.310 nan 8.150 nan 0.000 0.445 45 S N -0.904 114.855 115.700 0.099 0.000 2.356 45 S HA -0.181 4.290 4.470 0.001 0.000 0.223 45 S C 2.104 176.812 174.600 0.180 0.000 1.032 45 S CA 1.325 59.676 58.200 0.252 0.000 1.005 45 S CB -0.378 62.962 63.200 0.233 0.000 0.867 45 S HN 0.648 nan 8.310 nan 0.000 0.449 46 R N 1.173 121.727 120.500 0.089 0.000 2.091 46 R HA -0.064 4.277 4.340 0.001 0.000 0.238 46 R C 2.376 178.700 176.300 0.040 0.000 1.136 46 R CA 1.278 57.414 56.100 0.060 0.000 0.959 46 R CB -0.131 30.186 30.300 0.028 0.000 0.856 46 R HN 0.325 nan 8.270 nan 0.000 0.437 47 R N -0.008 120.502 120.500 0.017 0.000 2.075 47 R HA -0.065 4.276 4.340 0.001 0.000 0.232 47 R C 2.389 178.672 176.300 -0.028 0.000 1.126 47 R CA 1.593 57.690 56.100 -0.005 0.000 0.963 47 R CB -0.299 29.991 30.300 -0.017 0.000 0.858 47 R HN 0.284 nan 8.270 nan 0.000 0.435 48 I N 0.883 121.405 120.570 -0.080 0.000 2.226 48 I HA -0.246 3.925 4.170 0.001 0.000 0.245 48 I C 1.959 178.028 176.117 -0.080 0.000 1.100 48 I CA 1.416 62.600 61.300 -0.192 0.000 1.374 48 I CB -0.220 37.437 38.000 -0.572 0.000 1.057 48 I HN 0.217 nan 8.210 nan 0.000 0.413 49 E N 0.475 120.698 120.200 0.038 0.000 2.110 49 E HA -0.288 4.063 4.350 0.001 0.000 0.193 49 E C 2.058 178.723 176.600 0.109 0.000 0.988 49 E CA 1.303 57.776 56.400 0.121 0.000 0.804 49 E CB -0.116 29.677 29.700 0.156 0.000 0.745 49 E HN 0.474 nan 8.360 nan 0.000 0.458 50 E N 0.365 120.612 120.200 0.077 0.000 2.077 50 E HA -0.169 4.181 4.350 0.001 0.000 0.193 50 E C 2.207 178.879 176.600 0.121 0.000 0.989 50 E CA 1.221 57.682 56.400 0.102 0.000 0.800 50 E CB -0.213 29.520 29.700 0.056 0.000 0.746 50 E HN 0.270 nan 8.360 nan 0.000 0.452 51 G N 0.459 109.290 108.800 0.052 0.000 2.440 51 G HA2 -0.314 3.647 3.960 0.001 0.000 0.218 51 G HA3 -0.314 3.647 3.960 0.001 0.000 0.218 51 G C 1.478 176.403 174.900 0.041 0.000 1.154 51 G CA 0.894 46.010 45.100 0.025 0.000 0.767 51 G HN 0.306 nan 8.290 nan 0.000 0.552 52 Q N -1.119 118.720 119.800 0.065 0.000 2.079 52 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 52 Q C 2.219 178.271 176.000 0.088 0.000 0.974 52 Q CA 1.305 57.153 55.803 0.076 0.000 0.840 52 Q CB -0.292 28.508 28.738 0.104 0.000 0.898 52 Q HN 0.650 nan 8.270 nan 0.000 0.430 53 Y N 0.974 121.295 120.300 0.035 0.000 2.070 53 Y HA -0.283 4.267 4.550 0.000 0.000 0.280 53 Y C 2.096 178.019 175.900 0.040 0.000 1.148 53 Y CA 1.549 59.671 58.100 0.036 0.000 1.125 53 Y CB -0.469 38.010 38.460 0.031 0.000 0.975 53 Y HN -0.165 nan 8.280 nan 0.000 0.492 54 V N -0.524 119.352 119.914 -0.064 0.000 2.282 54 V HA -0.355 3.766 4.120 0.001 0.000 0.249 54 V C 2.399 178.418 176.094 -0.124 0.000 1.057 54 V CA 1.909 64.133 62.300 -0.127 0.000 1.032 54 V CB -1.064 30.773 31.823 0.023 0.000 0.645 54 V HN 0.413 nan 8.190 nan 0.000 0.447 55 V N 0.492 120.368 119.914 -0.062 0.000 2.295 55 V HA -0.287 3.834 4.120 0.001 0.000 0.246 55 V C 2.116 178.217 176.094 0.012 0.000 1.049 55 V CA 2.489 64.787 62.300 -0.004 0.000 1.024 55 V CB -1.027 30.797 31.823 0.002 0.000 0.648 55 V HN 0.644 nan 8.190 nan 0.000 0.447 56 N N -0.230 118.434 118.700 -0.060 0.000 2.104 56 N HA -0.201 4.540 4.740 0.001 0.000 0.190 56 N C 1.784 177.226 175.510 -0.113 0.000 1.024 56 N CA 1.366 54.373 53.050 -0.071 0.000 0.853 56 N CB -0.098 38.345 38.487 -0.074 0.000 1.008 56 N HN 0.457 nan 8.380 nan 0.000 0.424 57 E N 0.392 120.448 120.200 -0.241 0.000 2.158 57 E HA -0.133 4.218 4.350 0.001 0.000 0.191 57 E C 1.603 178.158 176.600 -0.074 0.000 0.982 57 E CA 0.512 56.780 56.400 -0.219 0.000 0.823 57 E CB -0.406 29.036 29.700 -0.430 0.000 0.766 57 E HN 0.541 nan 8.360 nan 0.000 0.468 58 Y N 1.904 122.116 120.300 -0.147 0.000 2.165 58 Y HA -0.256 4.294 4.550 0.001 0.000 0.286 58 Y C 2.390 178.252 175.900 -0.063 0.000 1.155 58 Y CA 1.937 59.986 58.100 -0.085 0.000 1.164 58 Y CB -0.022 38.395 38.460 -0.071 0.000 0.978 58 Y HN -0.076 nan 8.280 nan 0.000 0.513 59 S N 0.119 115.780 115.700 -0.064 0.000 2.343 59 S HA -0.237 4.234 4.470 0.001 0.000 0.219 59 S C 2.400 176.915 174.600 -0.142 0.000 1.033 59 S CA 1.831 59.954 58.200 -0.129 0.000 1.014 59 S CB -0.812 62.377 63.200 -0.018 0.000 0.915 59 S HN 0.639 nan 8.310 nan 0.000 0.435 60 R N 0.834 121.277 120.500 -0.094 0.000 2.091 60 R HA -0.060 4.281 4.340 0.001 0.000 0.238 60 R C 2.299 178.546 176.300 -0.089 0.000 1.136 60 R CA 2.171 58.226 56.100 -0.076 0.000 0.959 60 R CB -2.063 28.204 30.300 -0.055 0.000 0.856 60 R HN 0.669 nan 8.270 nan 0.000 0.437 61 Q N -0.744 118.990 119.800 -0.109 0.000 2.415 61 Q HA 0.215 4.556 4.340 0.001 0.000 0.206 61 Q C 1.511 177.422 176.000 -0.148 0.000 0.946 61 Q CA 1.413 57.155 55.803 -0.101 0.000 0.951 61 Q CB -1.060 27.636 28.738 -0.069 0.000 1.026 61 Q HN 1.240 nan 8.270 nan 0.000 0.510 62 H N -2.868 116.079 119.070 -0.205 0.000 3.007 62 H HA 0.574 5.131 4.556 0.001 0.000 0.251 62 H C 0.817 176.045 175.328 -0.166 0.000 1.188 62 H CA 0.779 56.688 56.048 -0.232 0.000 1.017 62 H CB -1.142 28.357 29.762 -0.439 0.000 1.805 62 H HN 1.472 nan 8.280 nan 0.000 0.659 63 N N -1.492 117.136 118.700 -0.119 0.000 2.621 63 N HA 0.370 5.111 4.740 0.001 0.000 0.269 63 N C 0.474 175.937 175.510 -0.078 0.000 1.154 63 N CA 0.976 53.977 53.050 -0.081 0.000 0.696 63 N CB -2.536 35.913 38.487 -0.063 0.000 0.878 63 N HN 2.090 nan 8.380 nan 0.000 0.550 64 L N 0.000 121.178 121.223 -0.075 0.000 0.000 64 L HA 0.000 4.341 4.340 0.001 0.000 0.000 64 L CA 0.000 54.807 54.840 -0.056 0.000 0.000 64 L CB 0.000 42.018 42.059 -0.068 0.000 0.000 64 L HN 0.000 nan 8.230 nan 0.000 0.000