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 1tm1_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPAAQII VLPVGTIVTM EYRIDRVRLF DATA SEQUENCE VDRLDNIAQV PRVG 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 20 M HA 0.000 nan 4.480 nan 0.000 0.227 20 M C 0.000 176.241 176.300 -0.099 0.000 1.140 20 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 20 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 21 K N 1.684 122.000 120.400 -0.140 0.000 2.383 21 K HA 0.495 4.815 4.320 -0.000 0.000 0.286 21 K C 0.517 176.843 176.600 -0.457 0.000 1.051 21 K CA 0.792 56.877 56.287 -0.335 0.000 0.974 21 K CB 0.539 32.800 32.500 -0.398 0.000 0.968 21 K HN 0.756 nan 8.250 nan 0.000 0.475 22 T N 0.201 114.461 114.554 -0.490 0.000 3.043 22 T HA 0.228 4.578 4.350 -0.000 0.000 0.272 22 T C -0.156 174.276 174.700 -0.447 0.000 0.990 22 T CA -0.425 61.445 62.100 -0.383 0.000 0.897 22 T CB 0.157 68.969 68.868 -0.093 0.000 1.111 22 T HN 0.576 nan 8.240 nan 0.000 0.529 23 E N 0.010 119.788 120.200 -0.703 0.000 2.383 23 E HA 0.354 4.704 4.350 -0.000 0.000 0.275 23 E C -1.508 174.824 176.600 -0.447 0.000 0.918 23 E CA -0.913 55.309 56.400 -0.296 0.000 0.764 23 E CB 1.740 31.377 29.700 -0.104 0.000 1.252 23 E HN 0.300 nan 8.360 nan 0.000 0.449 24 W N 3.067 124.384 121.300 0.029 0.000 1.890 24 W HA 0.193 4.853 4.660 -0.000 0.000 0.293 24 W C -2.197 174.337 176.519 0.025 0.000 0.895 24 W CA -1.391 55.968 57.345 0.023 0.000 1.968 24 W CB 1.077 30.549 29.460 0.020 0.000 2.198 24 W HN 0.480 nan 8.180 nan 0.000 0.401 25 P HA -0.226 nan 4.420 nan 0.000 0.222 25 P C 1.448 178.811 177.300 0.106 0.000 1.147 25 P CA 1.742 64.908 63.100 0.110 0.000 0.790 25 P CB 0.146 31.880 31.700 0.056 0.000 0.780 26 E N 0.580 120.850 120.200 0.116 0.000 2.409 26 E HA -0.103 4.247 4.350 -0.000 0.000 0.198 26 E C 1.758 178.420 176.600 0.103 0.000 1.024 26 E CA 0.640 57.098 56.400 0.097 0.000 0.861 26 E CB -0.974 28.782 29.700 0.094 0.000 0.788 26 E HN 0.334 nan 8.360 nan 0.000 0.521 27 L N 1.152 122.456 121.223 0.135 0.000 2.509 27 L HA 0.116 4.456 4.340 -0.000 0.000 0.222 27 L C 0.690 177.602 176.870 0.070 0.000 1.123 27 L CA -0.203 54.694 54.840 0.094 0.000 0.856 27 L CB 0.406 42.518 42.059 0.090 0.000 0.985 27 L HN -0.115 nan 8.230 nan 0.000 0.456 28 V N 1.032 120.993 119.914 0.078 0.000 2.599 28 V HA 0.154 4.274 4.120 -0.000 0.000 0.300 28 V C 1.412 177.533 176.094 0.046 0.000 1.034 28 V CA 1.211 63.549 62.300 0.063 0.000 1.115 28 V CB 0.485 32.346 31.823 0.063 0.000 0.934 28 V HN 0.637 nan 8.190 nan 0.000 0.485 29 G N 3.661 112.484 108.800 0.038 0.000 2.205 29 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.261 29 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.261 29 G C 0.326 175.240 174.900 0.023 0.000 0.980 29 G CA 0.068 45.185 45.100 0.029 0.000 0.632 29 G HN 0.540 nan 8.290 nan 0.000 0.533 30 K N 1.275 121.689 120.400 0.023 0.000 2.098 30 K HA 0.590 4.910 4.320 -0.000 0.000 0.244 30 K C 1.152 177.755 176.600 0.004 0.000 1.014 30 K CA 0.208 56.503 56.287 0.013 0.000 0.917 30 K CB 0.879 33.386 32.500 0.012 0.000 1.072 30 K HN 0.639 nan 8.250 nan 0.000 0.477 31 S N -0.834 114.864 115.700 -0.003 0.000 2.579 31 S HA -0.003 4.467 4.470 -0.000 0.000 0.275 31 S C 1.338 175.924 174.600 -0.023 0.000 1.345 31 S CA -0.545 57.649 58.200 -0.011 0.000 1.031 31 S CB 0.946 64.138 63.200 -0.013 0.000 0.892 31 S HN 0.367 nan 8.310 nan 0.000 0.529 32 V N 1.850 121.747 119.914 -0.028 0.000 2.469 32 V HA -0.174 3.946 4.120 -0.000 0.000 0.251 32 V C 2.246 178.305 176.094 -0.058 0.000 1.064 32 V CA 2.525 64.796 62.300 -0.047 0.000 1.066 32 V CB -1.091 30.703 31.823 -0.049 0.000 0.667 32 V HN 0.970 nan 8.190 nan 0.000 0.461 33 E N 0.120 120.292 120.200 -0.046 0.000 2.051 33 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 33 E C 2.192 178.761 176.600 -0.051 0.000 0.991 33 E CA 1.760 58.132 56.400 -0.047 0.000 0.799 33 E CB -0.298 29.382 29.700 -0.034 0.000 0.748 33 E HN 0.796 nan 8.360 nan 0.000 0.449 34 E N 0.265 120.440 120.200 -0.041 0.000 2.072 34 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 34 E C 1.989 178.552 176.600 -0.063 0.000 0.985 34 E CA 0.960 57.337 56.400 -0.039 0.000 0.801 34 E CB -0.108 29.579 29.700 -0.021 0.000 0.750 34 E HN 0.244 nan 8.360 nan 0.000 0.452 35 A N 1.442 124.217 122.820 -0.076 0.000 1.883 35 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 35 A C 2.055 179.524 177.584 -0.191 0.000 1.186 35 A CA 1.912 53.872 52.037 -0.128 0.000 0.624 35 A CB -0.444 18.488 19.000 -0.114 0.000 0.822 35 A HN 0.181 nan 8.150 nan 0.000 0.444 36 K N -0.460 119.848 120.400 -0.153 0.000 2.057 36 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 36 K C 2.250 178.763 176.600 -0.145 0.000 1.049 36 K CA 1.685 57.874 56.287 -0.162 0.000 0.931 36 K CB -0.170 32.259 32.500 -0.118 0.000 0.714 36 K HN 0.546 nan 8.250 nan 0.000 0.440 37 K N 1.071 121.409 120.400 -0.104 0.000 2.026 37 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 37 K C 1.982 178.535 176.600 -0.078 0.000 1.048 37 K CA 1.257 57.500 56.287 -0.075 0.000 0.929 37 K CB 0.024 32.496 32.500 -0.048 0.000 0.713 37 K HN -0.076 nan 8.250 nan 0.000 0.439 38 V N 1.479 121.337 119.914 -0.093 0.000 2.307 38 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 38 V C 2.298 178.315 176.094 -0.129 0.000 1.045 38 V CA 1.726 63.986 62.300 -0.067 0.000 1.024 38 V CB -0.305 31.495 31.823 -0.040 0.000 0.651 38 V HN 0.319 nan 8.190 nan 0.000 0.449 39 I N -0.431 119.927 120.570 -0.354 0.000 2.226 39 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 39 I C 2.225 178.218 176.117 -0.208 0.000 1.100 39 I CA 1.584 62.557 61.300 -0.546 0.000 1.374 39 I CB -0.251 37.248 38.000 -0.835 0.000 1.057 39 I HN 0.246 nan 8.210 nan 0.000 0.413 40 L N -0.153 120.979 121.223 -0.151 0.000 2.275 40 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 40 L C 2.505 179.365 176.870 -0.017 0.000 1.119 40 L CA 1.067 55.863 54.840 -0.073 0.000 0.790 40 L CB -0.514 41.502 42.059 -0.072 0.000 0.919 40 L HN 0.340 nan 8.230 nan 0.000 0.443 41 Q N -0.301 119.497 119.800 -0.002 0.000 2.119 41 Q HA -0.178 4.162 4.340 -0.000 0.000 0.201 41 Q C 1.474 177.518 176.000 0.074 0.000 0.972 41 Q CA 1.311 57.134 55.803 0.033 0.000 0.847 41 Q CB 0.037 28.798 28.738 0.039 0.000 0.903 41 Q HN 0.482 nan 8.270 nan 0.000 0.433 42 D N 0.176 120.655 120.400 0.132 0.000 2.213 42 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 42 D C 0.501 176.912 176.300 0.185 0.000 0.961 42 D CA 0.955 55.081 54.000 0.210 0.000 0.853 42 D CB 0.299 41.367 40.800 0.447 0.000 0.967 42 D HN -0.010 nan 8.370 nan 0.000 0.496 43 K N 0.326 120.815 120.400 0.148 0.000 2.895 43 K HA 0.204 4.524 4.320 -0.000 0.000 0.191 43 K C -2.384 174.240 176.600 0.040 0.000 1.117 43 K CA -1.328 55.028 56.287 0.116 0.000 0.988 43 K CB 1.839 34.453 32.500 0.190 0.000 1.181 43 K HN -0.289 nan 8.250 nan 0.000 0.598 44 P HA -0.118 nan 4.420 nan 0.000 0.219 44 P C 0.572 177.868 177.300 -0.006 0.000 1.146 44 P CA 0.879 63.982 63.100 0.005 0.000 0.808 44 P CB 0.304 32.009 31.700 0.009 0.000 0.779 45 A N -0.976 121.845 122.820 0.002 0.000 2.278 45 A HA 0.446 4.766 4.320 -0.000 0.000 0.212 45 A C 1.072 178.647 177.584 -0.016 0.000 1.213 45 A CA 0.007 52.040 52.037 -0.006 0.000 0.840 45 A CB -1.011 17.989 19.000 0.001 0.000 0.866 45 A HN 0.192 nan 8.150 nan 0.000 0.489 46 A N 0.098 122.905 122.820 -0.022 0.000 2.540 46 A HA 0.311 4.631 4.320 -0.000 0.000 0.239 46 A C 0.203 177.752 177.584 -0.058 0.000 1.061 46 A CA 0.209 52.221 52.037 -0.041 0.000 0.758 46 A CB -0.108 18.849 19.000 -0.072 0.000 0.991 46 A HN 0.561 nan 8.150 nan 0.000 0.502 47 Q N 1.401 121.166 119.800 -0.059 0.000 2.390 47 Q HA 0.465 4.805 4.340 -0.000 0.000 0.249 47 Q C -0.881 175.067 176.000 -0.086 0.000 0.996 47 Q CA 0.212 55.975 55.803 -0.065 0.000 0.899 47 Q CB 1.025 29.730 28.738 -0.055 0.000 1.216 47 Q HN 0.701 nan 8.270 nan 0.000 0.465 48 I N 3.953 124.463 120.570 -0.099 0.000 2.331 48 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 48 I C -0.533 175.508 176.117 -0.126 0.000 0.998 48 I CA -0.638 60.586 61.300 -0.127 0.000 1.267 48 I CB 0.944 38.858 38.000 -0.144 0.000 1.386 48 I HN 0.444 nan 8.210 nan 0.000 0.476 49 I N 6.740 127.219 120.570 -0.152 0.000 2.509 49 I HA 0.339 4.509 4.170 -0.000 0.000 0.293 49 I C -0.413 175.567 176.117 -0.228 0.000 1.020 49 I CA -0.587 60.615 61.300 -0.162 0.000 1.088 49 I CB 2.068 39.983 38.000 -0.143 0.000 1.267 49 I HN 0.117 nan 8.210 nan 0.000 0.430 50 V N 6.957 126.754 119.914 -0.196 0.000 2.394 50 V HA 0.565 4.685 4.120 -0.000 0.000 0.282 50 V C -0.103 175.860 176.094 -0.218 0.000 1.031 50 V CA -0.489 61.679 62.300 -0.218 0.000 0.881 50 V CB 1.335 33.073 31.823 -0.141 0.000 0.982 50 V HN 0.460 nan 8.190 nan 0.000 0.451 51 L N 5.810 126.850 121.223 -0.305 0.000 2.376 51 L HA 0.597 4.937 4.340 -0.000 0.000 0.258 51 L C -2.722 174.129 176.870 -0.031 0.000 1.013 51 L CA -2.124 52.603 54.840 -0.190 0.000 0.822 51 L CB 2.950 44.849 42.059 -0.267 0.000 1.388 51 L HN 0.385 nan 8.230 nan 0.000 0.413 52 P HA 0.069 nan 4.420 nan 0.000 0.275 52 P C -0.371 177.091 177.300 0.269 0.000 1.227 52 P CA -0.151 63.024 63.100 0.125 0.000 0.781 52 P CB 1.010 32.758 31.700 0.081 0.000 0.906 53 V N 3.255 123.309 119.914 0.233 0.000 2.963 53 V HA 0.315 4.435 4.120 -0.000 0.000 0.306 53 V C 1.369 177.512 176.094 0.083 0.000 1.077 53 V CA 1.645 64.059 62.300 0.191 0.000 1.124 53 V CB -0.242 31.652 31.823 0.118 0.000 0.987 53 V HN 0.978 nan 8.190 nan 0.000 0.487 54 G N 3.500 112.299 108.800 -0.002 0.000 2.147 54 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 54 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 54 G C 0.146 175.055 174.900 0.015 0.000 1.005 54 G CA 0.570 45.663 45.100 -0.011 0.000 0.713 54 G HN 1.556 nan 8.290 nan 0.000 0.515 55 T N -1.844 112.738 114.554 0.046 0.000 2.948 55 T HA 0.801 5.151 4.350 -0.000 0.000 0.285 55 T C 0.275 174.998 174.700 0.039 0.000 1.019 55 T CA -1.143 60.997 62.100 0.067 0.000 1.013 55 T CB 2.418 71.362 68.868 0.126 0.000 1.117 55 T HN 0.266 nan 8.240 nan 0.000 0.533 56 I N 2.135 122.732 120.570 0.045 0.000 2.437 56 I HA 0.554 4.724 4.170 -0.000 0.000 0.298 56 I C 0.212 176.371 176.117 0.071 0.000 0.984 56 I CA -0.731 60.588 61.300 0.032 0.000 1.214 56 I CB 1.519 39.531 38.000 0.020 0.000 1.365 56 I HN 0.784 nan 8.210 nan 0.000 0.469 57 V N 1.703 121.663 119.914 0.077 0.000 3.130 57 V HA 0.640 4.760 4.120 -0.000 0.000 0.310 57 V C 0.118 176.260 176.094 0.080 0.000 1.158 57 V CA -0.892 61.474 62.300 0.110 0.000 1.029 57 V CB 1.405 33.353 31.823 0.208 0.000 1.057 57 V HN 0.845 nan 8.190 nan 0.000 0.436 58 T N 0.244 114.843 114.554 0.075 0.000 2.932 58 T HA 0.245 4.595 4.350 -0.000 0.000 0.312 58 T C 0.445 175.189 174.700 0.073 0.000 1.071 58 T CA -0.188 61.949 62.100 0.061 0.000 1.128 58 T CB 0.363 69.262 68.868 0.051 0.000 0.984 58 T HN 0.680 nan 8.240 nan 0.000 0.549 59 M N 2.088 121.727 119.600 0.065 0.000 2.866 59 M HA 0.187 4.667 4.480 -0.000 0.000 0.319 59 M C 0.691 177.045 176.300 0.091 0.000 1.244 59 M CA -0.304 55.041 55.300 0.076 0.000 0.974 59 M CB -0.635 31.998 32.600 0.056 0.000 1.291 59 M HN 0.842 nan 8.290 nan 0.000 0.513 60 E N 0.477 120.731 120.200 0.090 0.000 2.318 60 E HA 0.093 4.443 4.350 -0.000 0.000 0.265 60 E C -1.630 175.067 176.600 0.161 0.000 1.069 60 E CA -0.299 56.166 56.400 0.107 0.000 0.893 60 E CB 1.436 31.178 29.700 0.071 0.000 1.076 60 E HN 0.241 nan 8.360 nan 0.000 0.414 61 Y N 1.655 121.973 120.300 0.030 0.000 2.334 61 Y HA 0.402 4.952 4.550 0.000 0.000 0.336 61 Y C -0.636 175.283 175.900 0.032 0.000 0.960 61 Y CA -0.760 57.361 58.100 0.035 0.000 1.164 61 Y CB 1.095 39.573 38.460 0.030 0.000 1.155 61 Y HN 0.454 nan 8.280 nan 0.000 0.478 62 R N 7.083 127.364 120.500 -0.365 0.000 2.388 62 R HA 0.293 4.633 4.340 -0.000 0.000 0.314 62 R C 0.821 176.875 176.300 -0.409 0.000 0.959 62 R CA -0.439 55.508 56.100 -0.255 0.000 0.851 62 R CB 1.313 31.534 30.300 -0.130 0.000 1.168 62 R HN 0.950 nan 8.270 nan 0.000 0.472 63 I N 1.924 122.299 120.570 -0.324 0.000 2.567 63 I HA -0.241 3.929 4.170 -0.000 0.000 0.257 63 I C 0.611 176.659 176.117 -0.115 0.000 1.184 63 I CA 1.559 62.719 61.300 -0.233 0.000 1.451 63 I CB 0.304 38.279 38.000 -0.041 0.000 1.089 63 I HN 0.605 nan 8.210 nan 0.000 0.441 64 D N 0.427 120.771 120.400 -0.092 0.000 2.348 64 D HA -0.025 4.615 4.640 -0.000 0.000 0.211 64 D C 0.891 177.157 176.300 -0.056 0.000 0.998 64 D CA 0.247 54.217 54.000 -0.050 0.000 0.873 64 D CB 0.031 40.809 40.800 -0.037 0.000 0.925 64 D HN 0.343 nan 8.370 nan 0.000 0.524 65 R N 0.834 121.282 120.500 -0.087 0.000 2.428 65 R HA 0.414 4.754 4.340 -0.000 0.000 0.294 65 R C -1.225 175.039 176.300 -0.059 0.000 1.000 65 R CA -0.333 55.720 56.100 -0.079 0.000 0.960 65 R CB 1.340 31.587 30.300 -0.088 0.000 1.076 65 R HN -0.293 nan 8.270 nan 0.000 0.475 66 V N 5.191 125.063 119.914 -0.070 0.000 2.447 66 V HA 0.392 4.512 4.120 -0.000 0.000 0.292 66 V C -0.220 175.807 176.094 -0.111 0.000 1.021 66 V CA -0.807 61.455 62.300 -0.064 0.000 0.850 66 V CB 1.429 33.169 31.823 -0.139 0.000 1.005 66 V HN 0.805 nan 8.190 nan 0.000 0.426 67 R N 4.379 124.827 120.500 -0.087 0.000 2.390 67 R HA 0.642 4.982 4.340 -0.000 0.000 0.291 67 R C -1.017 175.127 176.300 -0.260 0.000 1.070 67 R CA -0.452 55.507 56.100 -0.235 0.000 1.014 67 R CB 1.183 31.325 30.300 -0.264 0.000 1.007 67 R HN 0.550 nan 8.270 nan 0.000 0.466 68 L N 4.131 125.122 121.223 -0.387 0.000 2.325 68 L HA 0.415 4.755 4.340 -0.000 0.000 0.281 68 L C -0.853 175.776 176.870 -0.403 0.000 1.004 68 L CA -0.598 54.086 54.840 -0.260 0.000 0.823 68 L CB 0.973 42.923 42.059 -0.181 0.000 1.236 68 L HN 0.432 nan 8.230 nan 0.000 0.415 69 F N 3.420 123.365 119.950 -0.007 0.000 2.391 69 F HA 0.414 4.941 4.527 0.000 0.000 0.359 69 F C 0.413 176.212 175.800 -0.003 0.000 1.122 69 F CA -0.748 57.251 58.000 -0.002 0.000 1.120 69 F CB 1.507 40.512 39.000 0.008 0.000 1.142 69 F HN 0.141 nan 8.300 nan 0.000 0.483 70 V N 0.248 120.232 119.914 0.117 0.000 2.630 70 V HA 0.644 4.764 4.120 -0.000 0.000 0.305 70 V C -0.347 175.792 176.094 0.075 0.000 1.046 70 V CA -1.009 61.332 62.300 0.069 0.000 0.934 70 V CB 1.578 33.409 31.823 0.014 0.000 1.003 70 V HN 0.627 nan 8.190 nan 0.000 0.451 71 D N 3.152 123.585 120.400 0.054 0.000 2.447 71 D HA 0.168 4.808 4.640 -0.000 0.000 0.265 71 D C 1.159 177.476 176.300 0.029 0.000 1.250 71 D CA -0.301 53.725 54.000 0.042 0.000 1.046 71 D CB 0.430 41.251 40.800 0.034 0.000 1.095 71 D HN 0.720 nan 8.370 nan 0.000 0.555 72 R N -0.645 119.869 120.500 0.023 0.000 2.316 72 R HA 0.077 4.417 4.340 -0.000 0.000 0.202 72 R C 1.275 177.582 176.300 0.011 0.000 1.029 72 R CA 0.657 56.767 56.100 0.016 0.000 1.018 72 R CB -0.625 29.684 30.300 0.014 0.000 0.888 72 R HN 0.402 nan 8.270 nan 0.000 0.471 73 L N 0.485 121.715 121.223 0.011 0.000 2.592 73 L HA 0.162 4.502 4.340 -0.000 0.000 0.227 73 L C -0.164 176.709 176.870 0.004 0.000 1.127 73 L CA 0.021 54.865 54.840 0.007 0.000 0.884 73 L CB -0.137 41.927 42.059 0.008 0.000 1.065 73 L HN 0.141 nan 8.230 nan 0.000 0.457 74 D N 0.323 120.726 120.400 0.005 0.000 3.017 74 D HA -0.147 4.493 4.640 -0.000 0.000 0.220 74 D C -0.222 176.077 176.300 -0.001 0.000 1.141 74 D CA 0.547 54.546 54.000 -0.002 0.000 0.848 74 D CB -0.772 40.022 40.800 -0.010 0.000 1.102 74 D HN 0.257 nan 8.370 nan 0.000 0.427 75 N N 0.255 118.960 118.700 0.008 0.000 2.466 75 N HA 0.332 5.072 4.740 -0.000 0.000 0.294 75 N C 0.483 176.007 175.510 0.023 0.000 1.129 75 N CA -0.521 52.536 53.050 0.011 0.000 0.931 75 N CB 0.819 39.315 38.487 0.014 0.000 1.193 75 N HN 0.029 nan 8.380 nan 0.000 0.500 76 I N 1.239 121.824 120.570 0.025 0.000 2.556 76 I HA 0.055 4.225 4.170 -0.000 0.000 0.284 76 I C 1.188 177.341 176.117 0.060 0.000 1.114 76 I CA 0.118 61.444 61.300 0.044 0.000 1.418 76 I CB 0.335 38.358 38.000 0.038 0.000 1.394 76 I HN 0.615 nan 8.210 nan 0.000 0.552 77 A N 5.903 128.775 122.820 0.086 0.000 2.469 77 A HA 0.214 4.534 4.320 -0.000 0.000 0.245 77 A C 0.574 178.204 177.584 0.075 0.000 1.221 77 A CA 0.012 52.093 52.037 0.074 0.000 0.946 77 A CB 0.372 19.417 19.000 0.074 0.000 1.049 77 A HN 0.753 nan 8.150 nan 0.000 0.529 78 Q N -0.430 119.434 119.800 0.108 0.000 2.377 78 Q HA 0.510 4.850 4.340 -0.000 0.000 0.279 78 Q C -1.610 174.468 176.000 0.129 0.000 1.049 78 Q CA -0.622 55.239 55.803 0.096 0.000 0.825 78 Q CB 2.317 31.109 28.738 0.090 0.000 1.401 78 Q HN 0.037 nan 8.270 nan 0.000 0.404 79 V N 4.575 124.557 119.914 0.113 0.000 2.493 79 V HA 0.128 4.248 4.120 -0.000 0.000 0.292 79 V C -2.095 174.119 176.094 0.200 0.000 1.016 79 V CA -0.606 61.781 62.300 0.144 0.000 1.097 79 V CB 0.211 32.102 31.823 0.115 0.000 0.947 79 V HN 0.702 nan 8.190 nan 0.000 0.479 80 P HA 0.368 nan 4.420 nan 0.000 0.271 80 P C -0.561 176.986 177.300 0.411 0.000 1.216 80 P CA -0.236 63.025 63.100 0.269 0.000 0.776 80 P CB 0.510 32.308 31.700 0.164 0.000 0.881 81 R N 0.658 121.370 120.500 0.353 0.000 2.739 81 R HA 0.663 5.003 4.340 -0.000 0.000 0.271 81 R C -0.833 175.660 176.300 0.321 0.000 1.010 81 R CA -1.256 55.063 56.100 0.366 0.000 0.897 81 R CB 0.674 31.108 30.300 0.225 0.000 1.236 81 R HN 0.206 nan 8.270 nan 0.000 0.466 82 V N -0.263 119.835 119.914 0.308 0.000 2.740 82 V HA 0.799 4.919 4.120 -0.000 0.000 0.303 82 V C 0.542 176.653 176.094 0.028 0.000 1.054 82 V CA 0.998 63.396 62.300 0.162 0.000 1.106 82 V CB 0.172 32.079 31.823 0.139 0.000 0.957 82 V HN 1.270 nan 8.190 nan 0.000 0.486 83 G N 0.000 108.701 108.800 -0.166 0.000 5.446 83 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 83 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 83 G CA 0.000 44.849 45.100 -0.418 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925