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 1tm5_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPAAQII VLPVGTIVTA 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 0.000 176.244 176.300 -0.094 0.000 1.140 20 M CA 0.000 nan 55.300 nan 0.000 0.988 20 M CB 0.000 nan 32.600 nan 0.000 1.302 21 K N 1.892 122.210 120.400 -0.136 0.000 2.419 21 K HA 0.435 4.756 4.320 0.000 0.000 0.282 21 K C 0.962 177.290 176.600 -0.454 0.000 1.056 21 K CA 1.115 57.209 56.287 -0.322 0.000 1.035 21 K CB 0.337 32.611 32.500 -0.376 0.000 0.921 21 K HN 1.094 nan 8.250 nan 0.000 0.472 22 T N 0.266 114.527 114.554 -0.487 0.000 3.043 22 T HA 0.232 4.582 4.350 0.000 0.000 0.272 22 T C -0.073 174.365 174.700 -0.437 0.000 0.990 22 T CA -0.437 61.434 62.100 -0.381 0.000 0.897 22 T CB 0.207 69.023 68.868 -0.086 0.000 1.111 22 T HN 0.564 nan 8.240 nan 0.000 0.529 23 E N -0.009 119.789 120.200 -0.670 0.000 2.356 23 E HA 0.351 4.701 4.350 0.000 0.000 0.275 23 E C -1.525 174.832 176.600 -0.405 0.000 0.904 23 E CA -0.876 55.364 56.400 -0.267 0.000 0.757 23 E CB 1.785 31.428 29.700 -0.096 0.000 1.232 23 E HN 0.331 nan 8.360 nan 0.000 0.442 24 W N 3.383 124.700 121.300 0.029 0.000 1.890 24 W HA 0.194 4.854 4.660 -0.000 0.000 0.293 24 W C -2.188 174.346 176.519 0.025 0.000 0.895 24 W CA -1.342 56.017 57.345 0.024 0.000 1.968 24 W CB 1.128 30.600 29.460 0.021 0.000 2.198 24 W HN 0.459 nan 8.180 nan 0.000 0.401 25 P HA -0.221 nan 4.420 nan 0.000 0.222 25 P C 1.414 178.777 177.300 0.106 0.000 1.147 25 P CA 1.720 64.886 63.100 0.111 0.000 0.790 25 P CB 0.152 31.886 31.700 0.056 0.000 0.780 26 E N 0.548 120.819 120.200 0.118 0.000 2.418 26 E HA -0.085 4.265 4.350 0.000 0.000 0.197 26 E C 1.731 178.392 176.600 0.102 0.000 1.026 26 E CA 0.564 57.022 56.400 0.096 0.000 0.862 26 E CB -0.924 28.831 29.700 0.093 0.000 0.799 26 E HN 0.334 nan 8.360 nan 0.000 0.518 27 L N 1.118 122.421 121.223 0.133 0.000 2.509 27 L HA 0.121 4.461 4.340 0.000 0.000 0.222 27 L C 0.707 177.619 176.870 0.070 0.000 1.123 27 L CA -0.192 54.704 54.840 0.094 0.000 0.856 27 L CB 0.373 42.486 42.059 0.089 0.000 0.985 27 L HN -0.116 nan 8.230 nan 0.000 0.456 28 V N 1.051 121.012 119.914 0.078 0.000 2.599 28 V HA 0.176 4.296 4.120 0.000 0.000 0.300 28 V C 1.409 177.531 176.094 0.046 0.000 1.034 28 V CA 1.187 63.525 62.300 0.063 0.000 1.115 28 V CB 0.495 32.355 31.823 0.061 0.000 0.934 28 V HN 0.634 nan 8.190 nan 0.000 0.485 29 G N 3.649 112.472 108.800 0.038 0.000 2.199 29 G HA2 -0.204 3.756 3.960 0.000 0.000 0.254 29 G HA3 -0.204 3.756 3.960 0.000 0.000 0.254 29 G C 0.330 175.243 174.900 0.023 0.000 0.982 29 G CA 0.030 45.147 45.100 0.029 0.000 0.632 29 G HN 0.540 nan 8.290 nan 0.000 0.529 30 K N 1.444 121.858 120.400 0.023 0.000 2.107 30 K HA 0.581 4.901 4.320 0.000 0.000 0.251 30 K C 1.196 177.799 176.600 0.005 0.000 1.012 30 K CA 0.223 56.518 56.287 0.013 0.000 0.920 30 K CB 0.878 33.386 32.500 0.013 0.000 1.033 30 K HN 0.658 nan 8.250 nan 0.000 0.478 31 S N -0.788 114.911 115.700 -0.002 0.000 2.576 31 S HA -0.013 4.457 4.470 0.000 0.000 0.272 31 S C 1.336 175.923 174.600 -0.021 0.000 1.352 31 S CA -0.502 57.692 58.200 -0.009 0.000 1.021 31 S CB 0.839 64.032 63.200 -0.012 0.000 0.887 31 S HN 0.364 nan 8.310 nan 0.000 0.542 32 V N 1.609 121.507 119.914 -0.026 0.000 2.490 32 V HA -0.145 3.975 4.120 0.000 0.000 0.250 32 V C 2.230 178.290 176.094 -0.055 0.000 1.061 32 V CA 2.422 64.695 62.300 -0.044 0.000 1.064 32 V CB -1.071 30.726 31.823 -0.045 0.000 0.670 32 V HN 0.953 nan 8.190 nan 0.000 0.461 33 E N 0.124 120.298 120.200 -0.043 0.000 2.047 33 E HA -0.226 4.124 4.350 0.000 0.000 0.191 33 E C 2.176 178.746 176.600 -0.049 0.000 0.987 33 E CA 1.677 58.050 56.400 -0.045 0.000 0.799 33 E CB -0.285 29.396 29.700 -0.032 0.000 0.752 33 E HN 0.779 nan 8.360 nan 0.000 0.449 34 E N 0.276 120.453 120.200 -0.039 0.000 2.077 34 E HA -0.210 4.140 4.350 0.000 0.000 0.193 34 E C 1.990 178.553 176.600 -0.061 0.000 0.989 34 E CA 1.036 57.414 56.400 -0.037 0.000 0.800 34 E CB -0.120 29.568 29.700 -0.020 0.000 0.746 34 E HN 0.247 nan 8.360 nan 0.000 0.452 35 A N 1.376 124.152 122.820 -0.073 0.000 1.883 35 A HA -0.259 4.061 4.320 0.000 0.000 0.217 35 A C 2.039 179.512 177.584 -0.186 0.000 1.186 35 A CA 1.976 53.938 52.037 -0.126 0.000 0.624 35 A CB -0.470 18.463 19.000 -0.111 0.000 0.822 35 A HN 0.186 nan 8.150 nan 0.000 0.444 36 K N -0.431 119.880 120.400 -0.148 0.000 2.063 36 K HA -0.195 4.125 4.320 0.000 0.000 0.208 36 K C 2.243 178.759 176.600 -0.141 0.000 1.048 36 K CA 1.739 57.932 56.287 -0.157 0.000 0.928 36 K CB -0.180 32.251 32.500 -0.115 0.000 0.713 36 K HN 0.555 nan 8.250 nan 0.000 0.442 37 K N 1.086 121.426 120.400 -0.100 0.000 2.026 37 K HA -0.138 4.182 4.320 0.000 0.000 0.208 37 K C 1.998 178.552 176.600 -0.075 0.000 1.048 37 K CA 1.269 57.513 56.287 -0.071 0.000 0.929 37 K CB 0.009 32.482 32.500 -0.046 0.000 0.713 37 K HN -0.075 nan 8.250 nan 0.000 0.439 38 V N 1.498 121.359 119.914 -0.090 0.000 2.307 38 V HA -0.246 3.874 4.120 0.000 0.000 0.245 38 V C 2.304 178.322 176.094 -0.126 0.000 1.045 38 V CA 1.790 64.051 62.300 -0.064 0.000 1.024 38 V CB -0.315 31.484 31.823 -0.039 0.000 0.651 38 V HN 0.325 nan 8.190 nan 0.000 0.449 39 I N -0.403 119.956 120.570 -0.352 0.000 2.208 39 I HA -0.268 3.902 4.170 0.000 0.000 0.245 39 I C 2.216 178.211 176.117 -0.203 0.000 1.097 39 I CA 1.618 62.591 61.300 -0.545 0.000 1.363 39 I CB -0.263 37.238 38.000 -0.831 0.000 1.051 39 I HN 0.251 nan 8.210 nan 0.000 0.413 40 L N -0.178 120.958 121.223 -0.146 0.000 2.275 40 L HA -0.190 4.150 4.340 0.000 0.000 0.215 40 L C 2.478 179.338 176.870 -0.017 0.000 1.119 40 L CA 0.981 55.779 54.840 -0.071 0.000 0.790 40 L CB -0.488 41.529 42.059 -0.070 0.000 0.919 40 L HN 0.342 nan 8.230 nan 0.000 0.443 41 Q N -0.289 119.510 119.800 -0.002 0.000 2.083 41 Q HA -0.166 4.175 4.340 0.000 0.000 0.198 41 Q C 1.491 177.536 176.000 0.074 0.000 0.969 41 Q CA 1.253 57.076 55.803 0.033 0.000 0.838 41 Q CB 0.063 28.825 28.738 0.039 0.000 0.900 41 Q HN 0.470 nan 8.270 nan 0.000 0.436 42 D N 0.310 120.789 120.400 0.133 0.000 2.194 42 D HA -0.028 4.612 4.640 0.000 0.000 0.204 42 D C 0.536 176.945 176.300 0.182 0.000 0.964 42 D CA 1.026 55.151 54.000 0.208 0.000 0.846 42 D CB 0.263 41.327 40.800 0.440 0.000 0.962 42 D HN -0.011 nan 8.370 nan 0.000 0.490 43 K N 0.327 120.814 120.400 0.146 0.000 2.992 43 K HA 0.191 4.511 4.320 0.000 0.000 0.178 43 K C -2.339 174.286 176.600 0.041 0.000 1.122 43 K CA -1.306 55.049 56.287 0.113 0.000 0.926 43 K CB 1.762 34.370 32.500 0.180 0.000 1.121 43 K HN -0.275 nan 8.250 nan 0.000 0.610 44 P HA -0.095 nan 4.420 nan 0.000 0.222 44 P C 0.519 177.815 177.300 -0.005 0.000 1.147 44 P CA 0.743 63.846 63.100 0.005 0.000 0.790 44 P CB 0.291 31.997 31.700 0.009 0.000 0.780 45 A N -0.969 121.852 122.820 0.002 0.000 2.337 45 A HA 0.488 4.808 4.320 0.000 0.000 0.227 45 A C 1.045 178.619 177.584 -0.016 0.000 1.259 45 A CA -0.094 51.940 52.037 -0.006 0.000 0.870 45 A CB -0.922 18.078 19.000 0.001 0.000 0.927 45 A HN 0.188 nan 8.150 nan 0.000 0.497 46 A N 0.060 122.867 122.820 -0.022 0.000 2.511 46 A HA 0.351 4.671 4.320 0.000 0.000 0.242 46 A C 0.210 177.760 177.584 -0.056 0.000 1.069 46 A CA 0.119 52.132 52.037 -0.039 0.000 0.763 46 A CB -0.073 18.887 19.000 -0.068 0.000 1.001 46 A HN 0.554 nan 8.150 nan 0.000 0.498 47 Q N 1.448 121.213 119.800 -0.058 0.000 2.421 47 Q HA 0.437 4.777 4.340 0.000 0.000 0.242 47 Q C -0.912 175.037 176.000 -0.085 0.000 1.024 47 Q CA 0.215 55.979 55.803 -0.064 0.000 0.891 47 Q CB 0.882 29.587 28.738 -0.056 0.000 1.222 47 Q HN 0.697 nan 8.270 nan 0.000 0.483 48 I N 4.048 124.560 120.570 -0.097 0.000 2.331 48 I HA 0.321 4.491 4.170 0.000 0.000 0.292 48 I C -0.490 175.555 176.117 -0.121 0.000 0.998 48 I CA -0.566 60.660 61.300 -0.123 0.000 1.267 48 I CB 0.912 38.828 38.000 -0.140 0.000 1.386 48 I HN 0.444 nan 8.210 nan 0.000 0.476 49 I N 6.817 127.300 120.570 -0.145 0.000 2.498 49 I HA 0.312 4.482 4.170 0.000 0.000 0.290 49 I C -0.435 175.556 176.117 -0.212 0.000 1.032 49 I CA -0.624 60.584 61.300 -0.153 0.000 1.073 49 I CB 1.998 39.915 38.000 -0.137 0.000 1.251 49 I HN 0.119 nan 8.210 nan 0.000 0.426 50 V N 7.135 126.941 119.914 -0.180 0.000 2.407 50 V HA 0.510 4.630 4.120 0.000 0.000 0.278 50 V C -0.006 175.968 176.094 -0.200 0.000 1.037 50 V CA -0.394 61.789 62.300 -0.195 0.000 0.900 50 V CB 1.142 32.890 31.823 -0.126 0.000 0.983 50 V HN 0.466 nan 8.190 nan 0.000 0.459 51 L N 6.214 127.264 121.223 -0.288 0.000 2.371 51 L HA 0.590 4.930 4.340 0.000 0.000 0.262 51 L C -2.677 174.159 176.870 -0.058 0.000 1.006 51 L CA -2.171 52.543 54.840 -0.211 0.000 0.818 51 L CB 2.932 44.764 42.059 -0.379 0.000 1.354 51 L HN 0.380 nan 8.230 nan 0.000 0.415 52 P HA 0.057 nan 4.420 nan 0.000 0.276 52 P C -0.299 177.158 177.300 0.262 0.000 1.230 52 P CA -0.121 63.048 63.100 0.115 0.000 0.776 52 P CB 0.977 32.722 31.700 0.076 0.000 0.888 53 V N 3.768 123.825 119.914 0.239 0.000 2.901 53 V HA 0.258 4.378 4.120 0.000 0.000 0.307 53 V C 1.423 177.572 176.094 0.092 0.000 1.084 53 V CA 1.922 64.342 62.300 0.200 0.000 1.184 53 V CB -0.315 31.579 31.823 0.118 0.000 0.941 53 V HN 0.991 nan 8.190 nan 0.000 0.493 54 G N 3.509 112.315 108.800 0.009 0.000 2.136 54 G HA2 -0.212 3.749 3.960 0.000 0.000 0.242 54 G HA3 -0.212 3.749 3.960 0.000 0.000 0.242 54 G C 0.143 175.058 174.900 0.024 0.000 0.989 54 G CA 0.478 45.576 45.100 -0.003 0.000 0.682 54 G HN 1.509 nan 8.290 nan 0.000 0.522 55 T N -1.492 113.102 114.554 0.066 0.000 2.944 55 T HA 0.792 5.142 4.350 0.000 0.000 0.284 55 T C 0.277 175.013 174.700 0.060 0.000 1.010 55 T CA -1.094 61.056 62.100 0.084 0.000 1.025 55 T CB 2.445 71.396 68.868 0.139 0.000 1.079 55 T HN 0.218 nan 8.240 nan 0.000 0.516 56 I N 2.230 122.834 120.570 0.057 0.000 2.437 56 I HA 0.530 4.700 4.170 0.000 0.000 0.298 56 I C 0.279 176.446 176.117 0.083 0.000 0.984 56 I CA -0.712 60.616 61.300 0.046 0.000 1.214 56 I CB 1.479 39.496 38.000 0.028 0.000 1.365 56 I HN 0.780 nan 8.210 nan 0.000 0.469 57 V N 1.922 121.891 119.914 0.092 0.000 3.102 57 V HA 0.647 4.767 4.120 0.000 0.000 0.312 57 V C 0.140 176.284 176.094 0.083 0.000 1.135 57 V CA -0.888 61.482 62.300 0.116 0.000 1.022 57 V CB 1.410 33.361 31.823 0.214 0.000 1.056 57 V HN 0.850 nan 8.190 nan 0.000 0.436 58 T N -0.006 114.591 114.554 0.072 0.000 2.946 58 T HA 0.443 4.793 4.350 0.000 0.000 0.311 58 T C 0.664 175.407 174.700 0.071 0.000 1.063 58 T CA 0.290 62.425 62.100 0.059 0.000 1.139 58 T CB 0.900 69.797 68.868 0.047 0.000 0.994 58 T HN 1.938 nan 8.240 nan 0.000 0.547 59 A N 2.216 125.075 122.820 0.064 0.000 3.012 59 A HA 0.312 4.632 4.320 0.000 0.000 0.295 59 A C 0.862 178.498 177.584 0.087 0.000 1.338 59 A CA -0.739 51.342 52.037 0.074 0.000 0.981 59 A CB -0.370 18.664 19.000 0.056 0.000 1.091 59 A HN 0.889 nan 8.150 nan 0.000 0.602 60 E N -0.120 120.132 120.200 0.088 0.000 2.283 60 E HA 0.225 4.575 4.350 0.000 0.000 0.271 60 E C -1.559 175.131 176.600 0.151 0.000 1.031 60 E CA -0.644 55.818 56.400 0.103 0.000 0.868 60 E CB 0.897 30.637 29.700 0.068 0.000 1.094 60 E HN 0.264 nan 8.360 nan 0.000 0.401 61 Y N 2.180 122.498 120.300 0.030 0.000 2.342 61 Y HA 0.413 4.963 4.550 0.000 0.000 0.338 61 Y C -0.653 175.265 175.900 0.031 0.000 0.965 61 Y CA -0.727 57.393 58.100 0.034 0.000 1.159 61 Y CB 1.031 39.509 38.460 0.030 0.000 1.157 61 Y HN 0.455 nan 8.280 nan 0.000 0.486 62 R N 7.257 127.480 120.500 -0.462 0.000 2.388 62 R HA 0.286 4.626 4.340 0.000 0.000 0.314 62 R C 0.774 176.776 176.300 -0.496 0.000 0.959 62 R CA -0.432 55.470 56.100 -0.330 0.000 0.851 62 R CB 1.326 31.530 30.300 -0.159 0.000 1.168 62 R HN 0.967 nan 8.270 nan 0.000 0.472 63 I N 1.875 122.197 120.570 -0.412 0.000 2.567 63 I HA -0.227 3.943 4.170 0.000 0.000 0.257 63 I C 0.625 176.666 176.117 -0.127 0.000 1.184 63 I CA 1.536 62.669 61.300 -0.279 0.000 1.451 63 I CB 0.325 38.287 38.000 -0.064 0.000 1.089 63 I HN 0.592 nan 8.210 nan 0.000 0.441 64 D N 0.436 120.773 120.400 -0.104 0.000 2.349 64 D HA 0.001 4.641 4.640 0.000 0.000 0.215 64 D C 0.821 177.087 176.300 -0.058 0.000 1.016 64 D CA 0.250 54.218 54.000 -0.054 0.000 0.870 64 D CB 0.066 40.840 40.800 -0.043 0.000 0.917 64 D HN 0.325 nan 8.370 nan 0.000 0.524 65 R N 0.764 121.211 120.500 -0.088 0.000 2.474 65 R HA 0.432 4.772 4.340 0.000 0.000 0.295 65 R C -1.228 175.040 176.300 -0.052 0.000 0.980 65 R CA -0.365 55.689 56.100 -0.077 0.000 0.934 65 R CB 1.408 31.654 30.300 -0.089 0.000 1.101 65 R HN -0.294 nan 8.270 nan 0.000 0.469 66 V N 5.084 124.960 119.914 -0.064 0.000 2.409 66 V HA 0.394 4.514 4.120 0.000 0.000 0.290 66 V C -0.239 175.791 176.094 -0.105 0.000 1.017 66 V CA -0.815 61.450 62.300 -0.058 0.000 0.841 66 V CB 1.424 33.165 31.823 -0.136 0.000 1.003 66 V HN 0.800 nan 8.190 nan 0.000 0.426 67 R N 4.401 124.849 120.500 -0.085 0.000 2.390 67 R HA 0.620 4.960 4.340 0.000 0.000 0.291 67 R C -0.935 175.217 176.300 -0.248 0.000 1.070 67 R CA -0.365 55.597 56.100 -0.230 0.000 1.014 67 R CB 1.001 31.136 30.300 -0.275 0.000 1.007 67 R HN 0.570 nan 8.270 nan 0.000 0.466 68 L N 4.509 125.525 121.223 -0.345 0.000 2.298 68 L HA 0.398 4.738 4.340 0.000 0.000 0.284 68 L C -0.854 175.822 176.870 -0.323 0.000 1.013 68 L CA -0.549 54.158 54.840 -0.222 0.000 0.824 68 L CB 0.827 42.788 42.059 -0.162 0.000 1.221 68 L HN 0.455 nan 8.230 nan 0.000 0.418 69 F N 3.457 123.402 119.950 -0.007 0.000 2.391 69 F HA 0.408 4.935 4.527 0.000 0.000 0.359 69 F C 0.451 176.249 175.800 -0.003 0.000 1.122 69 F CA -0.691 57.308 58.000 -0.002 0.000 1.120 69 F CB 1.458 40.463 39.000 0.008 0.000 1.142 69 F HN 0.142 nan 8.300 nan 0.000 0.483 70 V N 0.137 120.121 119.914 0.116 0.000 2.769 70 V HA 0.636 4.756 4.120 0.000 0.000 0.312 70 V C -0.412 175.727 176.094 0.074 0.000 1.058 70 V CA -1.074 61.268 62.300 0.071 0.000 0.952 70 V CB 1.616 33.450 31.823 0.017 0.000 1.019 70 V HN 0.632 nan 8.190 nan 0.000 0.445 71 D N 2.823 123.255 120.400 0.054 0.000 2.414 71 D HA 0.162 4.802 4.640 0.000 0.000 0.259 71 D C 1.186 177.504 176.300 0.028 0.000 1.269 71 D CA -0.327 53.698 54.000 0.042 0.000 1.028 71 D CB 0.432 41.252 40.800 0.033 0.000 1.093 71 D HN 0.720 nan 8.370 nan 0.000 0.545 72 R N -0.529 119.984 120.500 0.023 0.000 2.285 72 R HA 0.033 4.373 4.340 0.000 0.000 0.213 72 R C 1.292 177.598 176.300 0.011 0.000 1.068 72 R CA 0.738 56.847 56.100 0.016 0.000 1.004 72 R CB -0.674 29.634 30.300 0.014 0.000 0.873 72 R HN 0.413 nan 8.270 nan 0.000 0.467 73 L N 0.595 121.825 121.223 0.011 0.000 2.592 73 L HA 0.150 4.490 4.340 0.000 0.000 0.227 73 L C -0.177 176.696 176.870 0.004 0.000 1.127 73 L CA 0.021 54.865 54.840 0.007 0.000 0.884 73 L CB -0.146 41.917 42.059 0.008 0.000 1.065 73 L HN 0.127 nan 8.230 nan 0.000 0.457 74 D N 0.368 120.771 120.400 0.006 0.000 3.017 74 D HA -0.151 4.489 4.640 0.000 0.000 0.220 74 D C -0.216 176.084 176.300 0.000 0.000 1.141 74 D CA 0.565 54.564 54.000 -0.001 0.000 0.848 74 D CB -0.768 40.027 40.800 -0.008 0.000 1.102 74 D HN 0.258 nan 8.370 nan 0.000 0.427 75 N N 0.263 118.968 118.700 0.009 0.000 2.466 75 N HA 0.320 5.060 4.740 0.000 0.000 0.294 75 N C 0.486 176.010 175.510 0.024 0.000 1.129 75 N CA -0.520 52.537 53.050 0.012 0.000 0.931 75 N CB 0.804 39.300 38.487 0.015 0.000 1.193 75 N HN 0.027 nan 8.380 nan 0.000 0.500 76 I N 1.268 121.853 120.570 0.026 0.000 2.556 76 I HA 0.051 4.221 4.170 0.000 0.000 0.284 76 I C 1.182 177.335 176.117 0.060 0.000 1.114 76 I CA 0.104 61.432 61.300 0.046 0.000 1.418 76 I CB 0.242 38.266 38.000 0.040 0.000 1.394 76 I HN 0.611 nan 8.210 nan 0.000 0.552 77 A N 6.017 128.888 122.820 0.086 0.000 2.469 77 A HA 0.222 4.542 4.320 0.000 0.000 0.245 77 A C 0.563 178.189 177.584 0.071 0.000 1.221 77 A CA -0.015 52.065 52.037 0.072 0.000 0.946 77 A CB 0.359 19.402 19.000 0.071 0.000 1.049 77 A HN 0.752 nan 8.150 nan 0.000 0.529 78 Q N -0.394 119.469 119.800 0.105 0.000 2.418 78 Q HA 0.508 4.848 4.340 0.000 0.000 0.282 78 Q C -1.599 174.477 176.000 0.125 0.000 1.044 78 Q CA -0.630 55.225 55.803 0.087 0.000 0.813 78 Q CB 2.331 31.104 28.738 0.058 0.000 1.428 78 Q HN 0.040 nan 8.270 nan 0.000 0.402 79 V N 4.511 124.490 119.914 0.108 0.000 2.458 79 V HA 0.123 4.243 4.120 0.000 0.000 0.287 79 V C -2.101 174.112 176.094 0.198 0.000 1.009 79 V CA -0.639 61.746 62.300 0.141 0.000 1.091 79 V CB 0.137 32.028 31.823 0.113 0.000 0.960 79 V HN 0.692 nan 8.190 nan 0.000 0.476 80 P HA 0.293 nan 4.420 nan 0.000 0.268 80 P C -0.476 177.071 177.300 0.413 0.000 1.204 80 P CA -0.110 63.150 63.100 0.267 0.000 0.768 80 P CB 0.432 32.226 31.700 0.157 0.000 0.842 81 R N 0.798 121.509 120.500 0.352 0.000 2.774 81 R HA 0.621 4.961 4.340 0.000 0.000 0.272 81 R C -1.408 175.088 176.300 0.327 0.000 1.000 81 R CA -1.114 55.200 56.100 0.357 0.000 0.906 81 R CB 0.580 31.012 30.300 0.220 0.000 1.227 81 R HN 0.056 nan 8.270 nan 0.000 0.468 82 V N 1.447 121.554 119.914 0.323 0.000 2.655 82 V HA 0.550 4.670 4.120 0.000 0.000 0.300 82 V C 0.855 177.004 176.094 0.092 0.000 1.044 82 V CA 1.562 63.977 62.300 0.192 0.000 1.095 82 V CB 0.652 32.574 31.823 0.166 0.000 0.952 82 V HN 1.073 nan 8.190 nan 0.000 0.485 83 G N 0.000 108.757 108.800 -0.072 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 44.943 45.100 -0.262 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925