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 2c7m_1_A DATA FIRST_RESID 18 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.957 176.870 0.145 0.000 1.165 18 L CA 0.000 54.911 54.840 0.118 0.000 0.813 18 L CB 0.000 42.112 42.059 0.088 0.000 0.961 19 L N 2.059 123.286 121.223 0.005 0.000 2.418 19 L HA 0.480 4.821 4.340 0.001 0.000 0.265 19 L C 0.777 177.623 176.870 -0.039 0.000 1.143 19 L CA -0.138 54.622 54.840 -0.133 0.000 0.809 19 L CB 0.940 42.870 42.059 -0.215 0.000 1.124 19 L HN 0.629 nan 8.230 nan 0.000 0.456 20 C N 2.653 121.955 119.300 0.003 0.000 2.275 20 C HA -0.072 4.388 4.460 0.001 0.000 0.391 20 C C 1.963 176.957 174.990 0.006 0.000 1.503 20 C CA -0.084 58.974 59.018 0.066 0.000 1.502 20 C CB -0.669 27.173 27.740 0.169 0.000 2.529 20 C HN 1.015 nan 8.230 nan 0.000 0.588 21 K N 4.450 124.788 120.400 -0.104 0.000 2.288 21 K HA -0.042 4.279 4.320 0.001 0.000 0.201 21 K C 1.452 178.056 176.600 0.007 0.000 1.048 21 K CA 1.120 57.317 56.287 -0.151 0.000 0.956 21 K CB -0.035 32.265 32.500 -0.334 0.000 0.746 21 K HN 0.618 nan 8.250 nan 0.000 0.461 22 K N 0.485 120.991 120.400 0.177 0.000 2.439 22 K HA -0.012 4.309 4.320 0.001 0.000 0.197 22 K C 1.024 177.699 176.600 0.125 0.000 1.041 22 K CA 1.007 57.428 56.287 0.224 0.000 0.970 22 K CB 0.051 32.732 32.500 0.301 0.000 0.773 22 K HN 0.602 nan 8.250 nan 0.000 0.479 23 G N 1.000 109.852 108.800 0.086 0.000 2.132 23 G HA2 -0.311 3.650 3.960 0.001 0.000 0.234 23 G HA3 -0.311 3.650 3.960 0.001 0.000 0.234 23 G C 1.087 176.015 174.900 0.046 0.000 0.989 23 G CA 0.263 45.389 45.100 0.043 0.000 0.676 23 G HN 0.307 nan 8.290 nan 0.000 0.522 24 C N -0.495 118.860 119.300 0.092 0.000 2.396 24 C HA 0.188 4.649 4.460 0.001 0.000 0.279 24 C C 3.012 178.039 174.990 0.061 0.000 1.229 24 C CA 3.147 62.242 59.018 0.127 0.000 1.801 24 C CB -1.050 26.825 27.740 0.224 0.000 2.050 24 C HN 2.386 nan 8.230 nan 0.000 0.491 25 G N -2.556 106.230 108.800 -0.025 0.000 2.268 25 G HA2 -0.264 3.697 3.960 0.001 0.000 0.240 25 G HA3 -0.264 3.697 3.960 0.001 0.000 0.240 25 G C 0.143 174.872 174.900 -0.286 0.000 1.010 25 G CA 0.426 45.426 45.100 -0.167 0.000 0.618 25 G HN 0.570 nan 8.290 nan 0.000 0.516 26 Y N -0.127 120.133 120.300 -0.066 0.000 2.281 26 Y HA 0.590 5.141 4.550 0.002 0.000 0.337 26 Y C 0.961 176.770 175.900 -0.152 0.000 1.304 26 Y CA -0.528 57.544 58.100 -0.046 0.000 1.465 26 Y CB 0.338 38.850 38.460 0.087 0.000 1.350 26 Y HN 0.161 nan 8.280 nan 0.000 0.575 27 Y N 0.300 120.759 120.300 0.265 0.000 2.319 27 Y HA 0.361 4.911 4.550 0.001 0.000 0.328 27 Y C 0.851 176.856 175.900 0.174 0.000 1.133 27 Y CA -0.377 57.818 58.100 0.159 0.000 1.265 27 Y CB 0.453 38.976 38.460 0.105 0.000 1.218 27 Y HN 0.624 nan 8.280 nan 0.000 0.508 28 G N 1.955 110.911 108.800 0.259 0.000 2.476 28 G HA2 0.143 4.104 3.960 0.001 0.000 0.286 28 G HA3 0.143 4.104 3.960 0.001 0.000 0.286 28 G C -0.791 174.195 174.900 0.143 0.000 1.177 28 G CA -0.680 44.552 45.100 0.220 0.000 0.870 28 G HN 0.557 nan 8.290 nan 0.000 0.528 29 N N 1.162 119.915 118.700 0.088 0.000 2.437 29 N HA 0.339 5.079 4.740 0.001 0.000 0.259 29 N C -1.467 173.915 175.510 -0.213 0.000 0.983 29 N CA -2.366 50.567 53.050 -0.196 0.000 0.937 29 N CB 2.165 40.244 38.487 -0.680 0.000 1.122 29 N HN -0.038 nan 8.380 nan 0.000 0.499 30 P HA -0.201 nan 4.420 nan 0.000 0.218 30 P C 0.605 177.772 177.300 -0.223 0.000 1.152 30 P CA 1.577 64.577 63.100 -0.167 0.000 0.857 30 P CB 0.190 31.800 31.700 -0.150 0.000 0.787 31 A N -2.457 120.130 122.820 -0.388 0.000 2.168 31 A HA -0.091 4.230 4.320 0.001 0.000 0.215 31 A C 0.866 178.178 177.584 -0.453 0.000 1.152 31 A CA 0.655 52.435 52.037 -0.428 0.000 0.716 31 A CB -0.986 17.695 19.000 -0.533 0.000 0.794 31 A HN 0.229 nan 8.150 nan 0.000 0.465 32 W N 0.215 121.211 121.300 -0.507 0.000 2.410 32 W HA 0.396 5.056 4.660 0.001 0.000 0.400 32 W C 0.100 176.399 176.519 -0.366 0.000 0.777 32 W CA -0.845 55.921 57.345 -0.965 0.000 2.632 32 W CB -1.460 27.386 29.460 -1.023 0.000 1.504 32 W HN 0.571 nan 8.180 nan 0.000 0.757 33 Q N -0.029 119.767 119.800 -0.007 0.000 2.461 33 Q HA -0.269 4.071 4.340 0.001 0.000 0.264 33 Q C 1.401 177.389 176.000 -0.020 0.000 1.085 33 Q CA 1.261 57.137 55.803 0.122 0.000 1.006 33 Q CB -1.624 27.338 28.738 0.374 0.000 1.437 33 Q HN 0.620 nan 8.270 nan 0.000 0.514 34 G N -1.869 106.911 108.800 -0.034 0.000 2.179 34 G HA2 -0.277 3.683 3.960 0.001 0.000 0.220 34 G HA3 -0.277 3.683 3.960 0.001 0.000 0.220 34 G C -0.097 174.734 174.900 -0.115 0.000 0.990 34 G CA -0.026 44.993 45.100 -0.135 0.000 0.646 34 G HN 0.252 nan 8.290 nan 0.000 0.517 35 F N 1.295 121.382 119.950 0.229 0.000 2.378 35 F HA 0.639 5.167 4.527 0.001 0.000 0.325 35 F C 1.691 177.715 175.800 0.374 0.000 1.097 35 F CA -0.475 57.706 58.000 0.302 0.000 1.079 35 F CB 0.705 39.959 39.000 0.423 0.000 1.240 35 F HN 0.445 nan 8.300 nan 0.000 0.519 36 C N -0.265 119.361 119.300 0.544 0.000 2.365 36 C HA 0.480 4.940 4.460 0.001 0.000 0.374 36 C C 1.870 177.052 174.990 0.321 0.000 1.318 36 C CA 0.028 59.314 59.018 0.446 0.000 2.239 36 C CB 0.738 28.656 27.740 0.297 0.000 2.144 36 C HN 0.991 nan 8.230 nan 0.000 0.581 37 S N 0.632 116.458 115.700 0.211 0.000 2.370 37 S HA -0.280 4.191 4.470 0.001 0.000 0.226 37 S C 1.816 176.328 174.600 -0.147 0.000 1.033 37 S CA 1.917 60.025 58.200 -0.153 0.000 1.011 37 S CB -0.619 62.566 63.200 -0.026 0.000 0.852 37 S HN 0.941 nan 8.310 nan 0.000 0.457 38 K N 0.198 120.557 120.400 -0.069 0.000 2.076 38 K HA 0.032 4.353 4.320 0.001 0.000 0.204 38 K C 2.069 178.641 176.600 -0.046 0.000 1.051 38 K CA 1.239 57.480 56.287 -0.076 0.000 0.949 38 K CB -0.449 32.003 32.500 -0.081 0.000 0.726 38 K HN 0.509 nan 8.250 nan 0.000 0.443 39 C N 0.556 119.879 119.300 0.039 0.000 2.446 39 C HA -0.044 4.417 4.460 0.001 0.000 0.279 39 C C 2.281 177.218 174.990 -0.088 0.000 1.366 39 C CA 0.011 59.056 59.018 0.045 0.000 1.763 39 C CB -1.128 26.757 27.740 0.241 0.000 1.929 39 C HN 0.710 nan 8.230 nan 0.000 0.509 40 W N 1.646 122.821 121.300 -0.208 0.000 2.453 40 W HA -0.046 4.614 4.660 0.001 0.000 0.289 40 W C 2.569 178.908 176.519 -0.300 0.000 1.215 40 W CA 0.852 58.009 57.345 -0.314 0.000 1.297 40 W CB -0.499 28.736 29.460 -0.374 0.000 1.113 40 W HN 0.254 nan 8.180 nan 0.000 0.551 41 R N 0.961 121.256 120.500 -0.341 0.000 2.120 41 R HA -0.177 4.164 4.340 0.001 0.000 0.234 41 R C 2.101 178.259 176.300 -0.235 0.000 1.123 41 R CA 2.081 57.981 56.100 -0.334 0.000 0.975 41 R CB -0.283 29.888 30.300 -0.215 0.000 0.866 41 R HN 0.238 nan 8.270 nan 0.000 0.446 42 E N -0.140 119.930 120.200 -0.216 0.000 2.047 42 E HA -0.166 4.185 4.350 0.001 0.000 0.191 42 E C 1.888 178.343 176.600 -0.242 0.000 0.987 42 E CA 0.907 57.211 56.400 -0.160 0.000 0.799 42 E CB 0.041 29.666 29.700 -0.125 0.000 0.752 42 E HN 0.314 nan 8.360 nan 0.000 0.449 43 E N 0.510 120.459 120.200 -0.417 0.000 2.085 43 E HA -0.214 4.137 4.350 0.001 0.000 0.194 43 E C 1.924 178.228 176.600 -0.494 0.000 0.994 43 E CA 1.002 57.103 56.400 -0.498 0.000 0.801 43 E CB -0.461 28.806 29.700 -0.722 0.000 0.743 43 E HN 0.354 nan 8.360 nan 0.000 0.453 44 Y N 1.166 120.991 120.300 -0.791 0.000 2.128 44 Y HA -0.283 4.268 4.550 0.001 0.000 0.284 44 Y C 2.567 178.264 175.900 -0.338 0.000 1.154 44 Y CA 2.338 60.032 58.100 -0.677 0.000 1.149 44 Y CB -0.531 37.456 38.460 -0.790 0.000 0.976 44 Y HN 0.189 nan 8.280 nan 0.000 0.505 45 H N 0.072 118.939 119.070 -0.338 0.000 2.353 45 H HA -0.107 4.449 4.556 0.001 0.000 0.300 45 H C 2.248 177.401 175.328 -0.292 0.000 1.090 45 H CA 2.224 58.090 56.048 -0.303 0.000 1.327 45 H CB -0.182 29.479 29.762 -0.168 0.000 1.383 45 H HN 0.275 nan 8.280 nan 0.000 0.508 46 K N 0.054 120.219 120.400 -0.391 0.000 1.991 46 K HA -0.091 4.229 4.320 0.001 0.000 0.212 46 K C 2.381 178.779 176.600 -0.337 0.000 1.049 46 K CA 1.540 57.611 56.287 -0.361 0.000 0.932 46 K CB -0.609 31.739 32.500 -0.253 0.000 0.717 46 K HN 0.358 nan 8.250 nan 0.000 0.441 47 A N 0.981 123.602 122.820 -0.332 0.000 1.940 47 A HA -0.235 4.086 4.320 0.001 0.000 0.219 47 A C 2.103 179.502 177.584 -0.309 0.000 1.176 47 A CA 2.094 53.959 52.037 -0.286 0.000 0.631 47 A CB -0.625 18.210 19.000 -0.274 0.000 0.814 47 A HN 0.472 nan 8.150 nan 0.000 0.446 48 R N -1.364 118.881 120.500 -0.425 0.000 2.119 48 R HA -0.065 4.276 4.340 0.001 0.000 0.222 48 R C 1.848 177.982 176.300 -0.276 0.000 1.088 48 R CA 1.168 57.044 56.100 -0.374 0.000 0.984 48 R CB -0.243 29.735 30.300 -0.537 0.000 0.884 48 R HN 0.367 nan 8.270 nan 0.000 0.447 49 Q N 1.323 120.920 119.800 -0.339 0.000 2.079 49 Q HA -0.154 4.187 4.340 0.001 0.000 0.200 49 Q C 1.763 177.651 176.000 -0.186 0.000 0.974 49 Q CA 1.630 57.266 55.803 -0.278 0.000 0.840 49 Q CB -0.263 28.253 28.738 -0.370 0.000 0.898 49 Q HN 0.413 nan 8.270 nan 0.000 0.430 50 K N 0.587 120.880 120.400 -0.177 0.000 2.097 50 K HA -0.171 4.150 4.320 0.001 0.000 0.206 50 K C 2.052 178.602 176.600 -0.083 0.000 1.049 50 K CA 1.152 57.370 56.287 -0.116 0.000 0.933 50 K CB 0.096 32.528 32.500 -0.114 0.000 0.717 50 K HN 0.104 nan 8.250 nan 0.000 0.442 51 Q N 1.039 120.780 119.800 -0.098 0.000 2.079 51 Q HA -0.157 4.183 4.340 0.001 0.000 0.200 51 Q C 1.978 177.957 176.000 -0.034 0.000 0.974 51 Q CA 1.491 57.256 55.803 -0.064 0.000 0.840 51 Q CB -0.086 28.601 28.738 -0.084 0.000 0.898 51 Q HN 0.452 nan 8.270 nan 0.000 0.430 52 I N 0.921 121.461 120.570 -0.050 0.000 2.202 52 I HA -0.252 3.919 4.170 0.001 0.000 0.242 52 I C 2.654 178.796 176.117 0.042 0.000 1.091 52 I CA 1.149 62.443 61.300 -0.009 0.000 1.368 52 I CB -0.344 37.628 38.000 -0.047 0.000 1.058 52 I HN 0.238 nan 8.210 nan 0.000 0.410 53 Q N 1.527 121.325 119.800 -0.004 0.000 2.077 53 Q HA -0.275 4.066 4.340 0.001 0.000 0.206 53 Q C 1.944 178.012 176.000 0.113 0.000 0.989 53 Q CA 2.009 57.829 55.803 0.029 0.000 0.853 53 Q CB -0.217 28.503 28.738 -0.031 0.000 0.907 53 Q HN 0.447 nan 8.270 nan 0.000 0.418 54 E N -0.573 119.662 120.200 0.058 0.000 2.077 54 E HA -0.169 4.182 4.350 0.001 0.000 0.193 54 E C 1.579 178.220 176.600 0.069 0.000 0.989 54 E CA 1.192 57.624 56.400 0.054 0.000 0.800 54 E CB -0.009 29.702 29.700 0.017 0.000 0.746 54 E HN 0.432 nan 8.360 nan 0.000 0.452 55 D N -0.125 120.320 120.400 0.075 0.000 2.144 55 D HA -0.165 4.476 4.640 0.001 0.000 0.200 55 D C 1.402 177.769 176.300 0.111 0.000 0.978 55 D CA 0.507 54.548 54.000 0.069 0.000 0.833 55 D CB -0.412 40.424 40.800 0.061 0.000 0.961 55 D HN 0.352 nan 8.370 nan 0.000 0.470 56 W N 2.161 123.445 121.300 -0.027 0.000 2.335 56 W HA -0.196 4.465 4.660 0.001 0.000 0.311 56 W C 1.532 178.040 176.519 -0.019 0.000 1.213 56 W CA 1.340 58.672 57.345 -0.023 0.000 1.274 56 W CB -0.066 29.378 29.460 -0.026 0.000 1.148 56 W HN 0.049 nan 8.180 nan 0.000 0.498 57 E N 0.416 120.686 120.200 0.117 0.000 2.077 57 E HA -0.262 4.089 4.350 0.001 0.000 0.193 57 E C 2.085 178.636 176.600 -0.081 0.000 0.989 57 E CA 1.555 57.963 56.400 0.013 0.000 0.800 57 E CB -0.578 29.172 29.700 0.083 0.000 0.746 57 E HN 0.167 nan 8.360 nan 0.000 0.452 58 L N 0.800 121.992 121.223 -0.052 0.000 2.056 58 L HA -0.033 4.307 4.340 0.001 0.000 0.207 58 L C 2.155 178.959 176.870 -0.111 0.000 1.078 58 L CA 1.887 56.690 54.840 -0.061 0.000 0.749 58 L CB -0.557 41.485 42.059 -0.028 0.000 0.901 58 L HN 0.017 nan 8.230 nan 0.000 0.433 59 A N -0.858 121.869 122.820 -0.155 0.000 1.969 59 A HA -0.138 4.182 4.320 0.001 0.000 0.218 59 A C 2.099 179.511 177.584 -0.287 0.000 1.169 59 A CA 1.394 53.310 52.037 -0.201 0.000 0.635 59 A CB -0.504 18.361 19.000 -0.224 0.000 0.810 59 A HN 0.552 nan 8.150 nan 0.000 0.445 60 E N -0.046 119.911 120.200 -0.404 0.000 2.058 60 E HA -0.231 4.120 4.350 0.001 0.000 0.194 60 E C 2.188 178.679 176.600 -0.182 0.000 0.997 60 E CA 1.349 57.540 56.400 -0.348 0.000 0.801 60 E CB -0.294 29.191 29.700 -0.358 0.000 0.746 60 E HN 0.557 nan 8.360 nan 0.000 0.450 61 R N 0.426 120.844 120.500 -0.136 0.000 2.096 61 R HA -0.156 4.184 4.340 0.001 0.000 0.240 61 R C 2.383 178.637 176.300 -0.076 0.000 1.139 61 R CA 1.098 57.148 56.100 -0.083 0.000 0.952 61 R CB -0.431 29.833 30.300 -0.060 0.000 0.854 61 R HN 0.094 nan 8.270 nan 0.000 0.436 62 L N 0.171 121.341 121.223 -0.088 0.000 2.240 62 L HA -0.049 4.291 4.340 0.001 0.000 0.211 62 L C 2.011 178.839 176.870 -0.071 0.000 1.106 62 L CA 1.645 56.444 54.840 -0.069 0.000 0.793 62 L CB -0.395 41.624 42.059 -0.067 0.000 0.927 62 L HN 0.113 nan 8.230 nan 0.000 0.446 63 Q N -0.166 119.574 119.800 -0.099 0.000 2.083 63 Q HA -0.195 4.146 4.340 0.001 0.000 0.198 63 Q C 2.461 178.424 176.000 -0.061 0.000 0.969 63 Q CA 1.709 57.457 55.803 -0.091 0.000 0.838 63 Q CB -0.249 28.410 28.738 -0.131 0.000 0.900 63 Q HN 0.465 nan 8.270 nan 0.000 0.436 64 R N 0.217 120.679 120.500 -0.063 0.000 2.083 64 R HA -0.223 4.118 4.340 0.001 0.000 0.237 64 R C 2.124 178.412 176.300 -0.020 0.000 1.137 64 R CA 1.911 57.988 56.100 -0.039 0.000 0.951 64 R CB -0.293 29.981 30.300 -0.042 0.000 0.851 64 R HN 0.510 nan 8.270 nan 0.000 0.434 65 E N -0.226 119.960 120.200 -0.024 0.000 2.204 65 E HA -0.170 4.180 4.350 0.001 0.000 0.194 65 E C 1.371 177.975 176.600 0.005 0.000 0.989 65 E CA 0.964 57.358 56.400 -0.010 0.000 0.824 65 E CB 0.154 29.845 29.700 -0.016 0.000 0.756 65 E HN 0.354 nan 8.360 nan 0.000 0.477 66 E N 0.710 120.910 120.200 0.001 0.000 2.170 66 E HA -0.100 4.251 4.350 0.001 0.000 0.191 66 E C 1.845 178.483 176.600 0.063 0.000 0.981 66 E CA 0.702 57.111 56.400 0.016 0.000 0.830 66 E CB 0.091 29.780 29.700 -0.018 0.000 0.775 66 E HN 0.463 nan 8.360 nan 0.000 0.470 67 E N 0.877 121.108 120.200 0.052 0.000 2.072 67 E HA -0.139 4.212 4.350 0.001 0.000 0.190 67 E C 1.970 178.632 176.600 0.104 0.000 0.982 67 E CA 0.730 57.188 56.400 0.097 0.000 0.803 67 E CB 0.015 29.747 29.700 0.053 0.000 0.755 67 E HN 0.289 nan 8.360 nan 0.000 0.453 68 E N 0.856 121.087 120.200 0.053 0.000 2.051 68 E HA -0.175 4.175 4.350 0.001 0.000 0.192 68 E C 2.092 178.717 176.600 0.041 0.000 0.991 68 E CA 0.990 57.409 56.400 0.032 0.000 0.799 68 E CB -0.117 29.591 29.700 0.013 0.000 0.748 68 E HN 0.204 nan 8.360 nan 0.000 0.449 69 A N 0.950 123.806 122.820 0.060 0.000 1.902 69 A HA -0.184 4.136 4.320 0.001 0.000 0.217 69 A C 1.978 179.629 177.584 0.111 0.000 1.181 69 A CA 1.012 53.087 52.037 0.063 0.000 0.623 69 A CB -0.671 18.364 19.000 0.058 0.000 0.818 69 A HN 0.300 nan 8.150 nan 0.000 0.443 70 F N 1.106 121.047 119.950 -0.015 0.000 2.095 70 F HA -0.106 4.421 4.527 0.001 0.000 0.298 70 F C 2.534 178.327 175.800 -0.011 0.000 1.104 70 F CA 0.967 58.959 58.000 -0.013 0.000 1.232 70 F CB -0.703 38.288 39.000 -0.014 0.000 0.987 70 F HN 0.252 nan 8.300 nan 0.000 0.475 71 A N -0.156 122.596 122.820 -0.114 0.000 1.877 71 A HA -0.184 4.137 4.320 0.001 0.000 0.216 71 A C 2.346 179.824 177.584 -0.177 0.000 1.186 71 A CA 2.254 54.171 52.037 -0.200 0.000 0.620 71 A CB -1.442 17.517 19.000 -0.068 0.000 0.822 71 A HN 0.487 nan 8.150 nan 0.000 0.443 72 S N -0.881 114.763 115.700 -0.094 0.000 2.474 72 S HA -0.087 4.384 4.470 0.001 0.000 0.235 72 S C 1.960 176.507 174.600 -0.089 0.000 0.997 72 S CA 1.375 59.530 58.200 -0.076 0.000 0.949 72 S CB -0.447 62.730 63.200 -0.039 0.000 0.766 72 S HN 0.444 nan 8.310 nan 0.000 0.517 73 S N 1.186 116.818 115.700 -0.113 0.000 2.371 73 S HA -0.018 4.453 4.470 0.001 0.000 0.224 73 S C 1.891 176.396 174.600 -0.158 0.000 1.029 73 S CA 0.783 58.924 58.200 -0.098 0.000 0.978 73 S CB -0.256 62.917 63.200 -0.045 0.000 0.833 73 S HN 0.539 nan 8.310 nan 0.000 0.466 74 Q N 1.361 120.977 119.800 -0.307 0.000 2.425 74 Q HA 0.186 4.527 4.340 0.001 0.000 0.204 74 Q C 1.137 177.026 176.000 -0.186 0.000 0.933 74 Q CA 0.067 55.697 55.803 -0.288 0.000 0.939 74 Q CB -0.165 28.280 28.738 -0.488 0.000 1.044 74 Q HN 0.624 nan 8.270 nan 0.000 0.513 75 S N 0.000 115.607 115.700 -0.154 0.000 2.498 75 S HA 0.000 4.471 4.470 0.001 0.000 0.327 75 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 75 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 75 S HN 0.000 nan 8.310 nan 0.000 0.517