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 1tm3_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPAAQII VLPVGTIVTK 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 -0.098 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 2.120 122.440 120.400 -0.133 0.000 2.338 21 K HA 0.592 4.912 4.320 0.000 0.000 0.290 21 K C 0.866 177.212 176.600 -0.424 0.000 1.069 21 K CA 1.040 57.143 56.287 -0.307 0.000 0.941 21 K CB 0.237 32.552 32.500 -0.308 0.000 1.023 21 K HN 1.225 nan 8.250 nan 0.000 0.477 22 T N 0.112 114.390 114.554 -0.460 0.000 3.043 22 T HA 0.290 4.640 4.350 0.000 0.000 0.272 22 T C -0.136 174.328 174.700 -0.394 0.000 0.990 22 T CA -0.411 61.481 62.100 -0.346 0.000 0.897 22 T CB 0.017 68.843 68.868 -0.069 0.000 1.111 22 T HN 0.542 nan 8.240 nan 0.000 0.529 23 E N 0.029 119.848 120.200 -0.635 0.000 2.356 23 E HA 0.375 4.725 4.350 0.000 0.000 0.275 23 E C -1.470 174.858 176.600 -0.454 0.000 0.904 23 E CA -0.897 55.331 56.400 -0.286 0.000 0.757 23 E CB 1.770 31.413 29.700 -0.095 0.000 1.232 23 E HN 0.329 nan 8.360 nan 0.000 0.442 24 W N 3.495 124.812 121.300 0.028 0.000 1.950 24 W HA 0.195 4.855 4.660 -0.000 0.000 0.289 24 W C -2.158 174.376 176.519 0.024 0.000 0.883 24 W CA -1.396 55.963 57.345 0.023 0.000 2.031 24 W CB 1.000 30.472 29.460 0.019 0.000 2.266 24 W HN 0.479 nan 8.180 nan 0.000 0.400 25 P HA -0.241 nan 4.420 nan 0.000 0.219 25 P C 1.490 178.852 177.300 0.103 0.000 1.146 25 P CA 1.831 64.994 63.100 0.106 0.000 0.808 25 P CB 0.142 31.874 31.700 0.052 0.000 0.779 26 E N 0.649 120.915 120.200 0.111 0.000 2.409 26 E HA -0.119 4.231 4.350 0.000 0.000 0.198 26 E C 1.776 178.438 176.600 0.103 0.000 1.024 26 E CA 0.729 57.186 56.400 0.095 0.000 0.861 26 E CB -1.013 28.742 29.700 0.092 0.000 0.788 26 E HN 0.337 nan 8.360 nan 0.000 0.521 27 L N 1.171 122.476 121.223 0.137 0.000 2.558 27 L HA 0.115 4.455 4.340 0.000 0.000 0.225 27 L C 0.680 177.593 176.870 0.072 0.000 1.128 27 L CA -0.217 54.682 54.840 0.098 0.000 0.868 27 L CB 0.385 42.501 42.059 0.095 0.000 1.006 27 L HN -0.119 nan 8.230 nan 0.000 0.454 28 V N 1.114 121.076 119.914 0.079 0.000 2.599 28 V HA 0.171 4.291 4.120 0.000 0.000 0.300 28 V C 1.393 177.515 176.094 0.046 0.000 1.034 28 V CA 1.204 63.542 62.300 0.064 0.000 1.115 28 V CB 0.432 32.292 31.823 0.063 0.000 0.934 28 V HN 0.637 nan 8.190 nan 0.000 0.485 29 G N 3.742 112.565 108.800 0.039 0.000 2.199 29 G HA2 -0.199 3.761 3.960 0.000 0.000 0.254 29 G HA3 -0.199 3.761 3.960 0.000 0.000 0.254 29 G C 0.331 175.245 174.900 0.023 0.000 0.982 29 G CA -0.006 45.111 45.100 0.029 0.000 0.632 29 G HN 0.541 nan 8.290 nan 0.000 0.529 30 K N 1.379 121.793 120.400 0.024 0.000 2.102 30 K HA 0.578 4.898 4.320 0.000 0.000 0.244 30 K C 1.163 177.767 176.600 0.006 0.000 1.021 30 K CA 0.239 56.535 56.287 0.014 0.000 0.913 30 K CB 0.824 33.333 32.500 0.014 0.000 1.062 30 K HN 0.667 nan 8.250 nan 0.000 0.485 31 S N -0.863 114.836 115.700 -0.002 0.000 2.579 31 S HA -0.004 4.466 4.470 0.000 0.000 0.275 31 S C 1.300 175.887 174.600 -0.020 0.000 1.345 31 S CA -0.567 57.628 58.200 -0.009 0.000 1.031 31 S CB 0.958 64.151 63.200 -0.011 0.000 0.892 31 S HN 0.375 nan 8.310 nan 0.000 0.529 32 V N 1.723 121.622 119.914 -0.025 0.000 2.490 32 V HA -0.140 3.980 4.120 0.000 0.000 0.250 32 V C 2.172 178.233 176.094 -0.054 0.000 1.061 32 V CA 2.379 64.653 62.300 -0.043 0.000 1.064 32 V CB -1.070 30.727 31.823 -0.043 0.000 0.670 32 V HN 0.955 nan 8.190 nan 0.000 0.461 33 E N 0.175 120.349 120.200 -0.042 0.000 2.047 33 E HA -0.226 4.124 4.350 0.000 0.000 0.191 33 E C 2.175 178.746 176.600 -0.048 0.000 0.987 33 E CA 1.668 58.041 56.400 -0.044 0.000 0.799 33 E CB -0.283 29.398 29.700 -0.032 0.000 0.752 33 E HN 0.789 nan 8.360 nan 0.000 0.449 34 E N 0.262 120.439 120.200 -0.038 0.000 2.106 34 E HA -0.171 4.179 4.350 0.000 0.000 0.192 34 E C 1.957 178.522 176.600 -0.059 0.000 0.984 34 E CA 0.942 57.321 56.400 -0.036 0.000 0.806 34 E CB -0.089 29.600 29.700 -0.018 0.000 0.750 34 E HN 0.245 nan 8.360 nan 0.000 0.458 35 A N 1.406 124.183 122.820 -0.072 0.000 1.902 35 A HA -0.225 4.095 4.320 0.000 0.000 0.217 35 A C 2.033 179.506 177.584 -0.185 0.000 1.181 35 A CA 1.771 53.735 52.037 -0.121 0.000 0.623 35 A CB -0.393 18.542 19.000 -0.108 0.000 0.818 35 A HN 0.165 nan 8.150 nan 0.000 0.443 36 K N -0.360 119.951 120.400 -0.149 0.000 2.032 36 K HA -0.192 4.128 4.320 0.000 0.000 0.209 36 K C 2.244 178.759 176.600 -0.141 0.000 1.048 36 K CA 1.733 57.926 56.287 -0.158 0.000 0.927 36 K CB -0.180 32.251 32.500 -0.115 0.000 0.712 36 K HN 0.531 nan 8.250 nan 0.000 0.441 37 K N 1.063 121.404 120.400 -0.099 0.000 2.026 37 K HA -0.142 4.178 4.320 0.000 0.000 0.208 37 K C 1.998 178.554 176.600 -0.073 0.000 1.048 37 K CA 1.311 57.556 56.287 -0.071 0.000 0.929 37 K CB 0.017 32.491 32.500 -0.045 0.000 0.713 37 K HN -0.067 nan 8.250 nan 0.000 0.439 38 V N 1.508 121.370 119.914 -0.086 0.000 2.307 38 V HA -0.245 3.875 4.120 0.000 0.000 0.245 38 V C 2.302 178.327 176.094 -0.116 0.000 1.045 38 V CA 1.749 64.014 62.300 -0.058 0.000 1.024 38 V CB -0.318 31.489 31.823 -0.027 0.000 0.651 38 V HN 0.317 nan 8.190 nan 0.000 0.449 39 I N -0.351 120.016 120.570 -0.338 0.000 2.208 39 I HA -0.270 3.900 4.170 0.000 0.000 0.245 39 I C 2.240 178.236 176.117 -0.203 0.000 1.097 39 I CA 1.640 62.622 61.300 -0.530 0.000 1.363 39 I CB -0.299 37.197 38.000 -0.841 0.000 1.051 39 I HN 0.246 nan 8.210 nan 0.000 0.413 40 L N -0.134 121.000 121.223 -0.149 0.000 2.275 40 L HA -0.208 4.132 4.340 0.000 0.000 0.215 40 L C 2.493 179.354 176.870 -0.016 0.000 1.119 40 L CA 1.057 55.853 54.840 -0.072 0.000 0.790 40 L CB -0.516 41.500 42.059 -0.071 0.000 0.919 40 L HN 0.345 nan 8.230 nan 0.000 0.443 41 Q N -0.344 119.456 119.800 0.000 0.000 2.123 41 Q HA -0.168 4.172 4.340 0.000 0.000 0.199 41 Q C 1.465 177.510 176.000 0.074 0.000 0.966 41 Q CA 1.240 57.064 55.803 0.034 0.000 0.845 41 Q CB 0.077 28.838 28.738 0.039 0.000 0.907 41 Q HN 0.472 nan 8.270 nan 0.000 0.439 42 D N 0.173 120.652 120.400 0.132 0.000 2.249 42 D HA -0.015 4.625 4.640 0.000 0.000 0.205 42 D C 0.473 176.882 176.300 0.182 0.000 0.962 42 D CA 0.949 55.073 54.000 0.206 0.000 0.860 42 D CB 0.310 41.369 40.800 0.433 0.000 0.955 42 D HN -0.012 nan 8.370 nan 0.000 0.505 43 K N 0.298 120.783 120.400 0.142 0.000 2.950 43 K HA 0.194 4.514 4.320 0.000 0.000 0.199 43 K C -2.401 174.222 176.600 0.039 0.000 1.144 43 K CA -1.223 55.132 56.287 0.113 0.000 0.983 43 K CB 1.779 34.390 32.500 0.186 0.000 1.187 43 K HN -0.287 nan 8.250 nan 0.000 0.595 44 P HA -0.089 nan 4.420 nan 0.000 0.222 44 P C 0.520 177.816 177.300 -0.007 0.000 1.147 44 P CA 0.772 63.874 63.100 0.004 0.000 0.790 44 P CB 0.316 32.021 31.700 0.009 0.000 0.780 45 A N -0.951 121.870 122.820 0.001 0.000 2.307 45 A HA 0.489 4.809 4.320 0.000 0.000 0.218 45 A C 1.037 178.610 177.584 -0.018 0.000 1.228 45 A CA -0.082 51.951 52.037 -0.008 0.000 0.857 45 A CB -0.921 18.078 19.000 -0.000 0.000 0.897 45 A HN 0.181 nan 8.150 nan 0.000 0.495 46 A N 0.163 122.969 122.820 -0.024 0.000 2.540 46 A HA 0.291 4.611 4.320 0.000 0.000 0.239 46 A C 0.232 177.779 177.584 -0.062 0.000 1.061 46 A CA 0.244 52.254 52.037 -0.045 0.000 0.758 46 A CB -0.134 18.820 19.000 -0.078 0.000 0.991 46 A HN 0.565 nan 8.150 nan 0.000 0.502 47 Q N 1.520 121.282 119.800 -0.064 0.000 2.421 47 Q HA 0.438 4.778 4.340 0.000 0.000 0.242 47 Q C -0.892 175.053 176.000 -0.092 0.000 1.024 47 Q CA 0.192 55.953 55.803 -0.070 0.000 0.891 47 Q CB 0.867 29.569 28.738 -0.060 0.000 1.222 47 Q HN 0.705 nan 8.270 nan 0.000 0.483 48 I N 4.036 124.543 120.570 -0.104 0.000 2.331 48 I HA 0.307 4.477 4.170 0.000 0.000 0.292 48 I C -0.513 175.528 176.117 -0.127 0.000 0.998 48 I CA -0.588 60.633 61.300 -0.132 0.000 1.267 48 I CB 0.888 38.799 38.000 -0.149 0.000 1.386 48 I HN 0.435 nan 8.210 nan 0.000 0.476 49 I N 6.887 127.366 120.570 -0.152 0.000 2.465 49 I HA 0.302 4.472 4.170 0.000 0.000 0.291 49 I C -0.330 175.661 176.117 -0.211 0.000 1.014 49 I CA -0.594 60.612 61.300 -0.156 0.000 1.093 49 I CB 1.970 39.886 38.000 -0.139 0.000 1.267 49 I HN 0.125 nan 8.210 nan 0.000 0.431 50 V N 7.159 126.968 119.914 -0.175 0.000 2.407 50 V HA 0.497 4.617 4.120 0.000 0.000 0.278 50 V C 0.010 175.993 176.094 -0.185 0.000 1.037 50 V CA -0.400 61.788 62.300 -0.187 0.000 0.900 50 V CB 1.050 32.800 31.823 -0.121 0.000 0.983 50 V HN 0.461 nan 8.190 nan 0.000 0.459 51 L N 6.231 127.300 121.223 -0.257 0.000 2.371 51 L HA 0.591 4.931 4.340 0.000 0.000 0.262 51 L C -2.663 174.203 176.870 -0.007 0.000 1.006 51 L CA -2.164 52.580 54.840 -0.162 0.000 0.818 51 L CB 2.833 44.732 42.059 -0.266 0.000 1.354 51 L HN 0.384 nan 8.230 nan 0.000 0.415 52 P HA 0.051 nan 4.420 nan 0.000 0.271 52 P C -0.359 177.096 177.300 0.258 0.000 1.216 52 P CA -0.140 63.036 63.100 0.127 0.000 0.771 52 P CB 0.947 32.696 31.700 0.082 0.000 0.864 53 V N 3.541 123.586 119.914 0.218 0.000 2.872 53 V HA 0.290 4.410 4.120 0.000 0.000 0.307 53 V C 1.394 177.530 176.094 0.069 0.000 1.072 53 V CA 1.796 64.199 62.300 0.172 0.000 1.148 53 V CB -0.294 31.589 31.823 0.099 0.000 0.954 53 V HN 0.983 nan 8.190 nan 0.000 0.490 54 G N 3.514 112.300 108.800 -0.023 0.000 2.136 54 G HA2 -0.216 3.744 3.960 0.000 0.000 0.242 54 G HA3 -0.216 3.744 3.960 0.000 0.000 0.242 54 G C 0.151 175.054 174.900 0.005 0.000 0.989 54 G CA 0.479 45.563 45.100 -0.026 0.000 0.682 54 G HN 1.507 nan 8.290 nan 0.000 0.522 55 T N -1.501 113.079 114.554 0.044 0.000 2.912 55 T HA 0.773 5.123 4.350 0.000 0.000 0.280 55 T C 0.404 175.130 174.700 0.043 0.000 0.989 55 T CA -0.855 61.288 62.100 0.071 0.000 0.995 55 T CB 2.513 71.464 68.868 0.138 0.000 1.077 55 T HN 0.368 nan 8.240 nan 0.000 0.531 56 I N 1.427 122.026 120.570 0.049 0.000 2.437 56 I HA 0.576 4.746 4.170 0.000 0.000 0.298 56 I C -0.111 176.052 176.117 0.076 0.000 0.984 56 I CA -0.945 60.377 61.300 0.038 0.000 1.214 56 I CB 1.801 39.815 38.000 0.022 0.000 1.365 56 I HN 0.701 nan 8.210 nan 0.000 0.469 57 V N 0.991 120.956 119.914 0.086 0.000 3.130 57 V HA 0.625 4.745 4.120 0.000 0.000 0.310 57 V C 0.000 176.141 176.094 0.079 0.000 1.158 57 V CA -0.839 61.526 62.300 0.108 0.000 1.029 57 V CB 1.441 33.381 31.823 0.194 0.000 1.057 57 V HN 0.795 nan 8.190 nan 0.000 0.436 58 T N 0.126 114.722 114.554 0.069 0.000 2.932 58 T HA 0.295 4.645 4.350 0.000 0.000 0.312 58 T C 0.292 175.033 174.700 0.069 0.000 1.071 58 T CA -0.310 61.824 62.100 0.057 0.000 1.128 58 T CB 0.428 69.323 68.868 0.044 0.000 0.984 58 T HN 0.789 nan 8.240 nan 0.000 0.549 59 K N 1.855 122.293 120.400 0.063 0.000 2.814 59 K HA 0.119 4.439 4.320 0.000 0.000 0.213 59 K C 0.812 177.465 176.600 0.087 0.000 1.113 59 K CA -0.269 56.064 56.287 0.076 0.000 1.145 59 K CB 0.159 32.695 32.500 0.061 0.000 0.948 59 K HN 0.857 nan 8.250 nan 0.000 0.464 60 E N 0.315 120.565 120.200 0.083 0.000 2.318 60 E HA 0.013 4.363 4.350 0.000 0.000 0.265 60 E C -1.054 175.631 176.600 0.142 0.000 1.069 60 E CA -0.526 55.933 56.400 0.098 0.000 0.893 60 E CB 0.836 30.574 29.700 0.063 0.000 1.076 60 E HN 0.075 nan 8.360 nan 0.000 0.414 61 Y N 1.981 122.298 120.300 0.028 0.000 2.334 61 Y HA 0.406 4.957 4.550 0.000 0.000 0.336 61 Y C -0.658 175.259 175.900 0.029 0.000 0.960 61 Y CA -0.753 57.366 58.100 0.032 0.000 1.164 61 Y CB 1.057 39.535 38.460 0.029 0.000 1.155 61 Y HN 0.461 nan 8.280 nan 0.000 0.478 62 R N 6.661 126.888 120.500 -0.454 0.000 2.388 62 R HA 0.231 4.571 4.340 0.000 0.000 0.314 62 R C 0.540 176.556 176.300 -0.474 0.000 0.959 62 R CA -0.557 55.356 56.100 -0.313 0.000 0.851 62 R CB 1.313 31.519 30.300 -0.157 0.000 1.168 62 R HN 0.886 nan 8.270 nan 0.000 0.472 63 I N 1.847 122.196 120.570 -0.368 0.000 2.567 63 I HA -0.210 3.960 4.170 0.000 0.000 0.257 63 I C 0.898 176.942 176.117 -0.120 0.000 1.184 63 I CA 1.755 62.905 61.300 -0.250 0.000 1.451 63 I CB 0.134 38.116 38.000 -0.031 0.000 1.089 63 I HN 0.593 nan 8.210 nan 0.000 0.441 64 D N 0.094 120.434 120.400 -0.099 0.000 2.349 64 D HA 0.002 4.642 4.640 0.000 0.000 0.215 64 D C 0.949 177.212 176.300 -0.061 0.000 1.016 64 D CA 0.176 54.144 54.000 -0.053 0.000 0.870 64 D CB 0.054 40.828 40.800 -0.043 0.000 0.917 64 D HN 0.312 nan 8.370 nan 0.000 0.524 65 R N 0.780 121.223 120.500 -0.094 0.000 2.428 65 R HA 0.416 4.756 4.340 0.000 0.000 0.294 65 R C -1.222 175.039 176.300 -0.065 0.000 1.000 65 R CA -0.328 55.720 56.100 -0.087 0.000 0.960 65 R CB 1.336 31.577 30.300 -0.098 0.000 1.076 65 R HN -0.299 nan 8.270 nan 0.000 0.475 66 V N 5.249 125.115 119.914 -0.080 0.000 2.419 66 V HA 0.383 4.503 4.120 0.000 0.000 0.287 66 V C -0.242 175.775 176.094 -0.128 0.000 1.017 66 V CA -0.818 61.435 62.300 -0.078 0.000 0.844 66 V CB 1.390 33.121 31.823 -0.154 0.000 1.011 66 V HN 0.808 nan 8.190 nan 0.000 0.429 67 R N 4.324 124.753 120.500 -0.119 0.000 2.438 67 R HA 0.599 4.939 4.340 0.000 0.000 0.287 67 R C -0.890 175.227 176.300 -0.303 0.000 1.077 67 R CA -0.299 55.635 56.100 -0.277 0.000 1.034 67 R CB 0.921 31.015 30.300 -0.344 0.000 0.993 67 R HN 0.569 nan 8.270 nan 0.000 0.459 68 L N 4.560 125.552 121.223 -0.384 0.000 2.298 68 L HA 0.396 4.736 4.340 0.000 0.000 0.284 68 L C -0.873 175.788 176.870 -0.349 0.000 1.013 68 L CA -0.557 54.132 54.840 -0.251 0.000 0.824 68 L CB 0.843 42.797 42.059 -0.176 0.000 1.221 68 L HN 0.459 nan 8.230 nan 0.000 0.418 69 F N 3.475 123.420 119.950 -0.007 0.000 2.391 69 F HA 0.395 4.923 4.527 0.000 0.000 0.359 69 F C 0.441 176.239 175.800 -0.003 0.000 1.122 69 F CA -0.728 57.271 58.000 -0.002 0.000 1.120 69 F CB 1.451 40.455 39.000 0.008 0.000 1.142 69 F HN 0.134 nan 8.300 nan 0.000 0.483 70 V N 0.203 120.194 119.914 0.128 0.000 2.732 70 V HA 0.636 4.756 4.120 0.000 0.000 0.310 70 V C -0.346 175.794 176.094 0.077 0.000 1.053 70 V CA -1.023 61.322 62.300 0.075 0.000 0.957 70 V CB 1.575 33.411 31.823 0.022 0.000 1.018 70 V HN 0.633 nan 8.190 nan 0.000 0.452 71 D N 2.998 123.431 120.400 0.054 0.000 2.447 71 D HA 0.169 4.809 4.640 0.000 0.000 0.265 71 D C 1.162 177.480 176.300 0.029 0.000 1.250 71 D CA -0.348 53.676 54.000 0.041 0.000 1.046 71 D CB 0.446 41.266 40.800 0.033 0.000 1.095 71 D HN 0.718 nan 8.370 nan 0.000 0.555 72 R N -0.572 119.941 120.500 0.023 0.000 2.316 72 R HA 0.063 4.403 4.340 0.000 0.000 0.202 72 R C 1.272 177.579 176.300 0.011 0.000 1.029 72 R CA 0.644 56.754 56.100 0.016 0.000 1.018 72 R CB -0.642 29.667 30.300 0.014 0.000 0.888 72 R HN 0.408 nan 8.270 nan 0.000 0.471 73 L N 0.531 121.761 121.223 0.012 0.000 2.592 73 L HA 0.146 4.486 4.340 0.000 0.000 0.227 73 L C -0.169 176.705 176.870 0.005 0.000 1.127 73 L CA 0.067 54.911 54.840 0.008 0.000 0.884 73 L CB -0.159 41.905 42.059 0.008 0.000 1.065 73 L HN 0.142 nan 8.230 nan 0.000 0.457 74 D N 0.267 120.671 120.400 0.007 0.000 3.017 74 D HA -0.148 4.492 4.640 0.000 0.000 0.220 74 D C -0.257 176.044 176.300 0.001 0.000 1.141 74 D CA 0.542 54.543 54.000 0.001 0.000 0.848 74 D CB -0.800 39.996 40.800 -0.007 0.000 1.102 74 D HN 0.250 nan 8.370 nan 0.000 0.427 75 N N 0.348 119.054 118.700 0.010 0.000 2.466 75 N HA 0.312 5.052 4.740 0.000 0.000 0.294 75 N C 0.496 176.020 175.510 0.024 0.000 1.129 75 N CA -0.544 52.514 53.050 0.013 0.000 0.931 75 N CB 0.823 39.319 38.487 0.015 0.000 1.193 75 N HN 0.029 nan 8.380 nan 0.000 0.500 76 I N 1.364 121.950 120.570 0.025 0.000 2.598 76 I HA -0.005 4.165 4.170 0.000 0.000 0.284 76 I C 1.296 177.449 176.117 0.060 0.000 1.140 76 I CA 0.222 61.549 61.300 0.045 0.000 1.420 76 I CB 0.037 38.060 38.000 0.039 0.000 1.387 76 I HN 0.611 nan 8.210 nan 0.000 0.553 77 A N 6.602 129.473 122.820 0.085 0.000 2.324 77 A HA 0.214 4.535 4.320 0.000 0.000 0.220 77 A C 0.686 178.313 177.584 0.072 0.000 1.209 77 A CA 0.162 52.242 52.037 0.072 0.000 0.918 77 A CB 0.421 19.464 19.000 0.072 0.000 0.959 77 A HN 0.718 nan 8.150 nan 0.000 0.507 78 Q N -0.575 119.289 119.800 0.108 0.000 2.416 78 Q HA 0.375 4.715 4.340 0.000 0.000 0.281 78 Q C -1.209 174.871 176.000 0.132 0.000 1.067 78 Q CA -0.665 55.194 55.803 0.095 0.000 0.809 78 Q CB 2.211 30.986 28.738 0.062 0.000 1.418 78 Q HN 0.002 nan 8.270 nan 0.000 0.411 79 V N 3.231 123.214 119.914 0.116 0.000 2.458 79 V HA 0.056 4.176 4.120 0.000 0.000 0.287 79 V C -2.044 174.171 176.094 0.202 0.000 1.009 79 V CA -0.607 61.780 62.300 0.146 0.000 1.091 79 V CB -0.204 31.688 31.823 0.115 0.000 0.960 79 V HN 0.527 nan 8.190 nan 0.000 0.476 80 P HA 0.310 nan 4.420 nan 0.000 0.268 80 P C -0.506 177.036 177.300 0.404 0.000 1.204 80 P CA -0.129 63.132 63.100 0.267 0.000 0.768 80 P CB 0.438 32.239 31.700 0.169 0.000 0.842 81 R N 0.876 121.580 120.500 0.339 0.000 2.740 81 R HA 0.645 4.985 4.340 0.000 0.000 0.273 81 R C -0.753 175.732 176.300 0.308 0.000 0.998 81 R CA -1.288 55.019 56.100 0.344 0.000 0.900 81 R CB 0.801 31.232 30.300 0.219 0.000 1.223 81 R HN 0.216 nan 8.270 nan 0.000 0.466 82 V N -0.340 119.761 119.914 0.312 0.000 2.740 82 V HA 0.759 4.879 4.120 0.000 0.000 0.303 82 V C 0.549 176.686 176.094 0.072 0.000 1.054 82 V CA 1.041 63.450 62.300 0.181 0.000 1.106 82 V CB 0.202 32.125 31.823 0.167 0.000 0.957 82 V HN 1.234 nan 8.190 nan 0.000 0.486 83 G N 0.000 108.734 108.800 -0.110 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 44.910 45.100 -0.317 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925