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 2c7n_1_I DATA FIRST_RESID 17 DATA SEQUENCE LLCKKGCGYY GNPAWQGFCS KCWREEYHKA RQKQIQEDWE LAERLQREEE DATA SEQUENCE EAFASSQS 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.941 176.870 0.118 0.000 1.165 17 L CA 0.000 54.933 54.840 0.155 0.000 0.813 17 L CB 0.000 42.107 42.059 0.079 0.000 0.961 18 L N 1.762 122.954 121.223 -0.052 0.000 2.476 18 L HA 0.312 4.653 4.340 0.000 0.000 0.264 18 L C 0.819 177.674 176.870 -0.025 0.000 1.224 18 L CA 0.206 54.957 54.840 -0.148 0.000 0.821 18 L CB 0.183 42.131 42.059 -0.185 0.000 1.101 18 L HN 0.750 nan 8.230 nan 0.000 0.488 19 C N 1.955 121.268 119.300 0.021 0.000 2.657 19 C HA 0.059 4.519 4.460 0.000 0.000 0.420 19 C C 1.850 176.875 174.990 0.058 0.000 1.323 19 C CA -0.391 58.688 59.018 0.101 0.000 1.894 19 C CB -0.605 27.258 27.740 0.205 0.000 2.681 19 C HN 0.960 nan 8.230 nan 0.000 0.613 20 K N 3.511 123.913 120.400 0.004 0.000 2.432 20 K HA 0.036 4.356 4.320 0.000 0.000 0.196 20 K C 1.318 177.984 176.600 0.110 0.000 1.038 20 K CA 0.989 57.257 56.287 -0.033 0.000 0.986 20 K CB 0.023 32.390 32.500 -0.221 0.000 0.782 20 K HN 0.480 nan 8.250 nan 0.000 0.485 21 K N 0.781 121.332 120.400 0.252 0.000 2.525 21 K HA 0.025 4.345 4.320 0.000 0.000 0.192 21 K C 0.809 177.494 176.600 0.141 0.000 1.029 21 K CA 0.843 57.281 56.287 0.251 0.000 1.029 21 K CB 0.050 32.736 32.500 0.310 0.000 0.814 21 K HN 0.599 nan 8.250 nan 0.000 0.503 22 G N 0.975 109.833 108.800 0.098 0.000 2.148 22 G HA2 -0.341 3.619 3.960 0.000 0.000 0.254 22 G HA3 -0.341 3.619 3.960 0.000 0.000 0.254 22 G C 1.082 176.008 174.900 0.043 0.000 0.981 22 G CA 0.501 45.631 45.100 0.050 0.000 0.670 22 G HN 0.435 nan 8.290 nan 0.000 0.528 23 C N -0.096 119.255 119.300 0.085 0.000 2.449 23 C HA 0.433 4.893 4.460 0.000 0.000 0.283 23 C C 2.838 177.847 174.990 0.032 0.000 1.453 23 C CA 2.161 61.242 59.018 0.106 0.000 1.779 23 C CB -1.374 26.488 27.740 0.203 0.000 1.779 23 C HN 2.314 nan 8.230 nan 0.000 0.546 24 G N -0.802 107.974 108.800 -0.040 0.000 2.383 24 G HA2 -0.281 3.679 3.960 0.000 0.000 0.229 24 G HA3 -0.281 3.679 3.960 0.000 0.000 0.229 24 G C 0.115 174.865 174.900 -0.251 0.000 1.089 24 G CA 0.428 45.422 45.100 -0.176 0.000 0.640 24 G HN 0.573 nan 8.290 nan 0.000 0.510 25 Y N 0.601 120.881 120.300 -0.033 0.000 2.459 25 Y HA 0.487 5.037 4.550 0.000 0.000 0.349 25 Y C 1.177 177.055 175.900 -0.037 0.000 1.266 25 Y CA -0.115 57.991 58.100 0.010 0.000 1.483 25 Y CB 0.109 38.631 38.460 0.103 0.000 1.362 25 Y HN 0.270 nan 8.280 nan 0.000 0.628 26 Y N 0.116 120.566 120.300 0.250 0.000 2.336 26 Y HA 0.335 4.885 4.550 0.000 0.000 0.331 26 Y C 0.893 176.884 175.900 0.150 0.000 1.211 26 Y CA -0.117 58.068 58.100 0.142 0.000 1.346 26 Y CB 0.563 39.077 38.460 0.091 0.000 1.271 26 Y HN 0.644 nan 8.280 nan 0.000 0.538 27 G N 2.612 111.561 108.800 0.248 0.000 2.338 27 G HA2 0.111 4.071 3.960 0.000 0.000 0.298 27 G HA3 0.111 4.071 3.960 0.000 0.000 0.298 27 G C -0.653 174.297 174.900 0.084 0.000 1.140 27 G CA -0.692 44.513 45.100 0.175 0.000 0.860 27 G HN 0.570 nan 8.290 nan 0.000 0.470 28 N N 3.010 121.733 118.700 0.038 0.000 2.422 28 N HA 0.228 4.968 4.740 0.000 0.000 0.264 28 N C -1.081 174.260 175.510 -0.283 0.000 1.063 28 N CA -2.251 50.640 53.050 -0.266 0.000 0.959 28 N CB 2.208 40.229 38.487 -0.777 0.000 1.087 28 N HN 0.087 nan 8.380 nan 0.000 0.483 29 P HA -0.188 nan 4.420 nan 0.000 0.216 29 P C 0.721 177.851 177.300 -0.283 0.000 1.154 29 P CA 1.518 64.485 63.100 -0.222 0.000 0.865 29 P CB 0.061 31.648 31.700 -0.187 0.000 0.789 30 A N -1.677 120.871 122.820 -0.454 0.000 2.125 30 A HA -0.118 4.202 4.320 0.000 0.000 0.219 30 A C 1.116 178.411 177.584 -0.482 0.000 1.156 30 A CA 0.822 52.582 52.037 -0.461 0.000 0.671 30 A CB -1.220 17.443 19.000 -0.562 0.000 0.794 30 A HN 0.241 nan 8.150 nan 0.000 0.459 31 W N 0.421 121.342 121.300 -0.631 0.000 2.616 31 W HA 0.342 5.002 4.660 -0.000 0.000 0.419 31 W C -0.035 176.170 176.519 -0.523 0.000 0.835 31 W CA -0.756 55.825 57.345 -1.274 0.000 2.483 31 W CB -1.412 27.261 29.460 -1.311 0.000 1.289 31 W HN 0.583 nan 8.180 nan 0.000 0.755 32 Q N -0.111 119.626 119.800 -0.105 0.000 2.416 32 Q HA -0.248 4.092 4.340 0.000 0.000 0.319 32 Q C 1.288 177.183 176.000 -0.176 0.000 1.318 32 Q CA 1.090 56.894 55.803 0.001 0.000 0.915 32 Q CB -1.951 26.921 28.738 0.222 0.000 1.184 32 Q HN 0.605 nan 8.270 nan 0.000 0.444 33 G N -1.106 107.603 108.800 -0.152 0.000 2.153 33 G HA2 -0.317 3.643 3.960 0.000 0.000 0.252 33 G HA3 -0.317 3.643 3.960 0.000 0.000 0.252 33 G C -0.192 174.585 174.900 -0.205 0.000 0.994 33 G CA 0.360 45.350 45.100 -0.184 0.000 0.698 33 G HN 0.384 nan 8.290 nan 0.000 0.521 34 F N 0.422 120.493 119.950 0.201 0.000 2.399 34 F HA 0.610 5.137 4.527 0.000 0.000 0.328 34 F C 1.655 177.666 175.800 0.353 0.000 1.084 34 F CA -0.948 57.223 58.000 0.285 0.000 1.053 34 F CB 0.720 39.968 39.000 0.413 0.000 1.209 34 F HN 0.444 nan 8.300 nan 0.000 0.502 35 C N 0.448 120.070 119.300 0.536 0.000 2.563 35 C HA 0.346 4.806 4.460 0.000 0.000 0.358 35 C C 1.943 177.178 174.990 0.409 0.000 1.336 35 C CA -0.016 59.275 59.018 0.456 0.000 2.454 35 C CB 0.552 28.484 27.740 0.320 0.000 2.448 35 C HN 1.035 nan 8.230 nan 0.000 0.670 36 S N 1.143 117.040 115.700 0.328 0.000 2.378 36 S HA -0.350 4.120 4.470 0.000 0.000 0.229 36 S C 1.821 176.362 174.600 -0.100 0.000 1.052 36 S CA 2.100 60.244 58.200 -0.093 0.000 1.084 36 S CB -0.734 62.478 63.200 0.020 0.000 0.950 36 S HN 0.966 nan 8.310 nan 0.000 0.440 37 K N 0.501 120.885 120.400 -0.027 0.000 2.002 37 K HA -0.071 4.249 4.320 0.000 0.000 0.209 37 K C 2.201 178.791 176.600 -0.016 0.000 1.048 37 K CA 1.731 57.995 56.287 -0.038 0.000 0.930 37 K CB -0.597 31.884 32.500 -0.033 0.000 0.714 37 K HN 0.552 nan 8.250 nan 0.000 0.438 38 C N 0.461 119.800 119.300 0.064 0.000 2.448 38 C HA -0.039 4.421 4.460 0.000 0.000 0.280 38 C C 2.260 177.190 174.990 -0.099 0.000 1.398 38 C CA -0.133 58.897 59.018 0.020 0.000 1.774 38 C CB -1.265 26.572 27.740 0.162 0.000 1.888 38 C HN 0.709 nan 8.230 nan 0.000 0.519 39 W N 2.073 123.257 121.300 -0.194 0.000 2.443 39 W HA -0.068 4.592 4.660 0.000 0.000 0.296 39 W C 2.598 178.964 176.519 -0.255 0.000 1.202 39 W CA 1.018 58.210 57.345 -0.255 0.000 1.312 39 W CB -0.528 28.798 29.460 -0.223 0.000 1.120 39 W HN 0.292 nan 8.180 nan 0.000 0.536 40 R N 1.572 121.886 120.500 -0.309 0.000 2.115 40 R HA -0.282 4.058 4.340 0.000 0.000 0.239 40 R C 2.105 178.245 176.300 -0.268 0.000 1.133 40 R CA 2.986 58.883 56.100 -0.339 0.000 0.935 40 R CB -0.920 29.251 30.300 -0.216 0.000 0.853 40 R HN 0.381 nan 8.270 nan 0.000 0.433 41 E N -0.924 119.147 120.200 -0.214 0.000 2.502 41 E HA -0.119 4.231 4.350 0.000 0.000 0.194 41 E C 1.235 177.699 176.600 -0.228 0.000 1.062 41 E CA 0.778 57.068 56.400 -0.184 0.000 0.867 41 E CB 0.309 29.925 29.700 -0.140 0.000 0.888 41 E HN 0.420 nan 8.360 nan 0.000 0.510 42 E N 0.074 120.062 120.200 -0.354 0.000 2.340 42 E HA -0.033 4.317 4.350 0.000 0.000 0.198 42 E C 1.323 177.670 176.600 -0.423 0.000 0.961 42 E CA 0.151 56.295 56.400 -0.427 0.000 0.905 42 E CB -0.191 29.039 29.700 -0.783 0.000 0.884 42 E HN 0.407 nan 8.360 nan 0.000 0.491 43 Y N -0.290 119.551 120.300 -0.765 0.000 2.220 43 Y HA -0.106 4.444 4.550 0.000 0.000 0.291 43 Y C 2.254 177.903 175.900 -0.418 0.000 1.129 43 Y CA 2.244 59.848 58.100 -0.828 0.000 1.161 43 Y CB -0.293 37.418 38.460 -1.249 0.000 0.997 43 Y HN 0.258 nan 8.280 nan 0.000 0.522 44 H N -0.028 118.889 119.070 -0.255 0.000 2.387 44 H HA -0.159 4.397 4.556 0.000 0.000 0.299 44 H C 2.048 177.227 175.328 -0.248 0.000 1.099 44 H CA 2.240 58.161 56.048 -0.212 0.000 1.315 44 H CB 0.097 29.776 29.762 -0.139 0.000 1.380 44 H HN 0.164 nan 8.280 nan 0.000 0.513 45 K N -0.026 120.296 120.400 -0.131 0.000 2.025 45 K HA 0.017 4.337 4.320 0.000 0.000 0.207 45 K C 2.349 178.829 176.600 -0.200 0.000 1.049 45 K CA 1.166 57.374 56.287 -0.131 0.000 0.933 45 K CB -0.377 32.063 32.500 -0.101 0.000 0.714 45 K HN 0.384 nan 8.250 nan 0.000 0.438 46 A N 0.794 123.458 122.820 -0.261 0.000 1.933 46 A HA -0.206 4.114 4.320 0.000 0.000 0.218 46 A C 2.129 179.532 177.584 -0.302 0.000 1.175 46 A CA 1.827 53.718 52.037 -0.243 0.000 0.628 46 A CB -0.481 18.367 19.000 -0.253 0.000 0.814 46 A HN 0.280 nan 8.150 nan 0.000 0.444 47 R N -0.802 119.420 120.500 -0.463 0.000 2.075 47 R HA -0.139 4.202 4.340 0.000 0.000 0.232 47 R C 2.238 178.354 176.300 -0.307 0.000 1.126 47 R CA 1.480 57.314 56.100 -0.443 0.000 0.963 47 R CB -0.243 29.696 30.300 -0.601 0.000 0.858 47 R HN 0.523 nan 8.270 nan 0.000 0.435 48 Q N 0.829 120.439 119.800 -0.316 0.000 2.084 48 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 48 Q C 1.943 177.862 176.000 -0.134 0.000 0.978 48 Q CA 1.500 57.174 55.803 -0.215 0.000 0.844 48 Q CB -0.290 28.338 28.738 -0.183 0.000 0.898 48 Q HN 0.366 nan 8.270 nan 0.000 0.426 49 K N 0.721 121.049 120.400 -0.121 0.000 2.009 49 K HA -0.217 4.103 4.320 0.000 0.000 0.210 49 K C 2.197 178.765 176.600 -0.053 0.000 1.049 49 K CA 1.484 57.730 56.287 -0.070 0.000 0.929 49 K CB -0.060 32.405 32.500 -0.059 0.000 0.714 49 K HN 0.120 nan 8.250 nan 0.000 0.440 50 Q N 1.102 120.856 119.800 -0.077 0.000 2.062 50 Q HA -0.226 4.114 4.340 0.000 0.000 0.209 50 Q C 2.008 177.991 176.000 -0.029 0.000 0.996 50 Q CA 1.974 57.745 55.803 -0.054 0.000 0.859 50 Q CB -0.258 28.430 28.738 -0.084 0.000 0.920 50 Q HN 0.407 nan 8.270 nan 0.000 0.415 51 I N 0.950 121.488 120.570 -0.054 0.000 2.151 51 I HA -0.280 3.890 4.170 0.000 0.000 0.243 51 I C 2.623 178.764 176.117 0.039 0.000 1.080 51 I CA 1.803 63.090 61.300 -0.022 0.000 1.339 51 I CB -1.079 36.878 38.000 -0.072 0.000 1.039 51 I HN 0.344 nan 8.210 nan 0.000 0.409 52 Q N 1.386 121.195 119.800 0.015 0.000 2.079 52 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 52 Q C 2.013 178.095 176.000 0.136 0.000 0.974 52 Q CA 1.680 57.521 55.803 0.064 0.000 0.840 52 Q CB -0.107 28.636 28.738 0.010 0.000 0.898 52 Q HN 0.494 nan 8.270 nan 0.000 0.430 53 E N -0.266 119.978 120.200 0.074 0.000 2.107 53 E HA -0.139 4.211 4.350 0.000 0.000 0.191 53 E C 1.395 178.034 176.600 0.066 0.000 0.982 53 E CA 1.027 57.465 56.400 0.063 0.000 0.809 53 E CB 0.033 29.750 29.700 0.029 0.000 0.756 53 E HN 0.449 nan 8.360 nan 0.000 0.459 54 D N 0.389 120.832 120.400 0.073 0.000 2.144 54 D HA -0.161 4.479 4.640 0.000 0.000 0.200 54 D C 1.437 177.800 176.300 0.105 0.000 0.978 54 D CA 0.535 54.574 54.000 0.065 0.000 0.833 54 D CB -0.422 40.412 40.800 0.056 0.000 0.961 54 D HN 0.338 nan 8.370 nan 0.000 0.470 55 W N 2.049 123.333 121.300 -0.026 0.000 2.335 55 W HA -0.194 4.466 4.660 0.000 0.000 0.311 55 W C 1.574 178.082 176.519 -0.018 0.000 1.213 55 W CA 1.278 58.610 57.345 -0.023 0.000 1.274 55 W CB -0.153 29.292 29.460 -0.025 0.000 1.148 55 W HN 0.017 nan 8.180 nan 0.000 0.498 56 E N 0.540 120.743 120.200 0.006 0.000 2.085 56 E HA -0.274 4.076 4.350 0.000 0.000 0.194 56 E C 2.108 178.615 176.600 -0.156 0.000 0.994 56 E CA 1.882 58.219 56.400 -0.105 0.000 0.801 56 E CB -0.553 29.169 29.700 0.036 0.000 0.743 56 E HN 0.192 nan 8.360 nan 0.000 0.453 57 L N 0.542 121.710 121.223 -0.090 0.000 2.044 57 L HA -0.039 4.301 4.340 0.000 0.000 0.205 57 L C 2.147 178.938 176.870 -0.132 0.000 1.075 57 L CA 2.009 56.798 54.840 -0.085 0.000 0.747 57 L CB -0.690 41.345 42.059 -0.040 0.000 0.903 57 L HN 0.048 nan 8.230 nan 0.000 0.435 58 A N -0.600 122.126 122.820 -0.158 0.000 1.883 58 A HA -0.214 4.106 4.320 0.000 0.000 0.217 58 A C 2.149 179.568 177.584 -0.275 0.000 1.186 58 A CA 1.815 53.742 52.037 -0.184 0.000 0.624 58 A CB -0.698 18.211 19.000 -0.151 0.000 0.822 58 A HN 0.587 nan 8.150 nan 0.000 0.444 59 E N -0.613 119.313 120.200 -0.457 0.000 2.070 59 E HA -0.259 4.091 4.350 0.000 0.000 0.197 59 E C 2.222 178.673 176.600 -0.249 0.000 1.004 59 E CA 1.620 57.746 56.400 -0.457 0.000 0.805 59 E CB -0.329 28.981 29.700 -0.650 0.000 0.744 59 E HN 0.721 nan 8.360 nan 0.000 0.451 60 R N 0.397 120.780 120.500 -0.196 0.000 2.148 60 R HA -0.105 4.235 4.340 0.000 0.000 0.227 60 R C 2.146 178.391 176.300 -0.091 0.000 1.103 60 R CA 0.676 56.706 56.100 -0.118 0.000 0.983 60 R CB -0.041 30.204 30.300 -0.091 0.000 0.874 60 R HN 0.049 nan 8.270 nan 0.000 0.451 61 L N 0.377 121.539 121.223 -0.100 0.000 2.375 61 L HA 0.072 4.412 4.340 0.000 0.000 0.215 61 L C 2.091 178.915 176.870 -0.076 0.000 1.108 61 L CA 1.340 56.135 54.840 -0.075 0.000 0.830 61 L CB -0.007 42.009 42.059 -0.072 0.000 0.959 61 L HN 0.170 nan 8.230 nan 0.000 0.457 62 Q N -0.502 119.236 119.800 -0.104 0.000 2.123 62 Q HA -0.115 4.225 4.340 0.000 0.000 0.196 62 Q C 2.386 178.343 176.000 -0.072 0.000 0.958 62 Q CA 1.271 57.016 55.803 -0.096 0.000 0.841 62 Q CB -0.159 28.503 28.738 -0.128 0.000 0.915 62 Q HN 0.312 nan 8.270 nan 0.000 0.455 63 R N 0.442 120.897 120.500 -0.075 0.000 2.080 63 R HA -0.213 4.127 4.340 0.000 0.000 0.236 63 R C 1.932 178.217 176.300 -0.025 0.000 1.137 63 R CA 1.917 57.989 56.100 -0.047 0.000 0.943 63 R CB -0.365 29.904 30.300 -0.053 0.000 0.846 63 R HN 0.397 nan 8.270 nan 0.000 0.431 64 E N -0.112 120.070 120.200 -0.031 0.000 2.147 64 E HA -0.214 4.136 4.350 0.000 0.000 0.199 64 E C 1.874 178.474 176.600 0.001 0.000 1.005 64 E CA 1.500 57.891 56.400 -0.015 0.000 0.810 64 E CB 0.084 29.770 29.700 -0.024 0.000 0.736 64 E HN 0.396 nan 8.360 nan 0.000 0.460 65 E N 0.076 120.270 120.200 -0.010 0.000 2.150 65 E HA -0.171 4.179 4.350 0.000 0.000 0.193 65 E C 1.801 178.428 176.600 0.045 0.000 0.985 65 E CA 0.969 57.369 56.400 0.000 0.000 0.814 65 E CB 0.027 29.701 29.700 -0.043 0.000 0.752 65 E HN 0.411 nan 8.360 nan 0.000 0.466 66 E N 0.428 120.651 120.200 0.039 0.000 2.190 66 E HA -0.051 4.299 4.350 0.000 0.000 0.191 66 E C 1.842 178.504 176.600 0.102 0.000 0.978 66 E CA 0.273 56.729 56.400 0.093 0.000 0.839 66 E CB 0.096 29.826 29.700 0.050 0.000 0.787 66 E HN 0.239 nan 8.360 nan 0.000 0.473 67 E N 0.670 120.902 120.200 0.054 0.000 2.204 67 E HA -0.124 4.226 4.350 0.000 0.000 0.194 67 E C 1.932 178.559 176.600 0.044 0.000 0.989 67 E CA 0.808 57.230 56.400 0.038 0.000 0.824 67 E CB 0.027 29.736 29.700 0.016 0.000 0.756 67 E HN 0.219 nan 8.360 nan 0.000 0.477 68 A N 0.529 123.388 122.820 0.065 0.000 1.898 68 A HA -0.104 4.216 4.320 0.000 0.000 0.214 68 A C 1.858 179.511 177.584 0.114 0.000 1.183 68 A CA 0.582 52.662 52.037 0.071 0.000 0.622 68 A CB -0.504 18.537 19.000 0.068 0.000 0.824 68 A HN 0.265 nan 8.150 nan 0.000 0.444 69 F N 1.020 120.962 119.950 -0.013 0.000 2.186 69 F HA -0.006 4.521 4.527 0.000 0.000 0.299 69 F C 2.551 178.345 175.800 -0.010 0.000 1.090 69 F CA 0.685 58.678 58.000 -0.011 0.000 1.307 69 F CB -0.442 38.551 39.000 -0.012 0.000 1.019 69 F HN 0.258 nan 8.300 nan 0.000 0.489 70 A N -0.151 122.711 122.820 0.071 0.000 1.859 70 A HA -0.271 4.050 4.320 0.000 0.000 0.217 70 A C 2.295 179.834 177.584 -0.075 0.000 1.198 70 A CA 2.609 54.640 52.037 -0.011 0.000 0.629 70 A CB -1.488 17.528 19.000 0.027 0.000 0.830 70 A HN 0.455 nan 8.150 nan 0.000 0.446 71 S N -1.780 113.891 115.700 -0.048 0.000 2.603 71 S HA 0.108 4.578 4.470 0.000 0.000 0.220 71 S C 1.534 176.085 174.600 -0.082 0.000 0.967 71 S CA 1.013 59.180 58.200 -0.055 0.000 0.920 71 S CB 0.057 63.241 63.200 -0.027 0.000 0.773 71 S HN 0.388 nan 8.310 nan 0.000 0.529 72 S N 0.160 115.782 115.700 -0.130 0.000 2.511 72 S HA 0.235 4.705 4.470 0.000 0.000 0.214 72 S C 1.541 175.991 174.600 -0.251 0.000 0.997 72 S CA -0.180 57.929 58.200 -0.152 0.000 0.908 72 S CB -0.019 63.120 63.200 -0.101 0.000 0.803 72 S HN 0.412 nan 8.310 nan 0.000 0.504 73 Q N 1.064 120.648 119.800 -0.360 0.000 2.281 73 Q HA 0.248 4.588 4.340 0.000 0.000 0.215 73 Q C 0.770 176.650 176.000 -0.200 0.000 0.867 73 Q CA 0.036 55.622 55.803 -0.361 0.000 0.940 73 Q CB 0.892 29.269 28.738 -0.602 0.000 1.111 73 Q HN 0.615 nan 8.270 nan 0.000 0.513 74 S N 0.000 115.609 115.700 -0.151 0.000 2.498 74 S HA 0.000 4.470 4.470 0.000 0.000 0.327 74 S CA 0.000 58.143 58.200 -0.094 0.000 1.107 74 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 74 S HN 0.000 nan 8.310 nan 0.000 0.517