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 1y1k_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPAAQII VLPVGTIVAM 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 0.000 176.242 176.300 -0.096 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 1.944 122.264 120.400 -0.134 0.000 2.383 21 K HA 0.468 4.788 4.320 -0.000 0.000 0.286 21 K C 0.457 176.793 176.600 -0.440 0.000 1.051 21 K CA 0.871 56.966 56.287 -0.320 0.000 0.974 21 K CB 0.546 32.822 32.500 -0.374 0.000 0.968 21 K HN 0.756 nan 8.250 nan 0.000 0.475 22 T N 0.095 114.346 114.554 -0.506 0.000 3.043 22 T HA 0.227 4.577 4.350 -0.000 0.000 0.272 22 T C -0.124 174.271 174.700 -0.508 0.000 0.990 22 T CA -0.438 61.414 62.100 -0.414 0.000 0.897 22 T CB 0.217 69.025 68.868 -0.100 0.000 1.111 22 T HN 0.559 nan 8.240 nan 0.000 0.529 23 E N 0.084 119.835 120.200 -0.748 0.000 2.356 23 E HA 0.346 4.696 4.350 -0.000 0.000 0.275 23 E C -1.490 174.824 176.600 -0.478 0.000 0.904 23 E CA -0.864 55.336 56.400 -0.333 0.000 0.757 23 E CB 1.751 31.381 29.700 -0.117 0.000 1.232 23 E HN 0.322 nan 8.360 nan 0.000 0.442 24 W N 3.527 124.844 121.300 0.029 0.000 1.950 24 W HA 0.198 4.857 4.660 -0.000 0.000 0.289 24 W C -2.156 174.378 176.519 0.025 0.000 0.883 24 W CA -1.445 55.914 57.345 0.023 0.000 2.031 24 W CB 0.965 30.437 29.460 0.020 0.000 2.266 24 W HN 0.480 nan 8.180 nan 0.000 0.400 25 P HA -0.236 nan 4.420 nan 0.000 0.220 25 P C 1.502 178.865 177.300 0.104 0.000 1.148 25 P CA 1.795 64.959 63.100 0.107 0.000 0.803 25 P CB 0.142 31.874 31.700 0.053 0.000 0.782 26 E N 0.628 120.895 120.200 0.112 0.000 2.401 26 E HA -0.124 4.226 4.350 -0.000 0.000 0.199 26 E C 1.783 178.444 176.600 0.102 0.000 1.023 26 E CA 0.744 57.201 56.400 0.096 0.000 0.859 26 E CB -1.059 28.697 29.700 0.094 0.000 0.780 26 E HN 0.339 nan 8.360 nan 0.000 0.523 27 L N 1.149 122.453 121.223 0.135 0.000 2.509 27 L HA 0.104 4.444 4.340 -0.000 0.000 0.222 27 L C 0.687 177.601 176.870 0.072 0.000 1.123 27 L CA -0.196 54.702 54.840 0.097 0.000 0.856 27 L CB 0.334 42.451 42.059 0.098 0.000 0.985 27 L HN -0.118 nan 8.230 nan 0.000 0.456 28 V N 1.159 121.120 119.914 0.079 0.000 2.599 28 V HA 0.147 4.267 4.120 -0.000 0.000 0.300 28 V C 1.401 177.522 176.094 0.046 0.000 1.034 28 V CA 1.235 63.573 62.300 0.063 0.000 1.115 28 V CB 0.365 32.224 31.823 0.061 0.000 0.934 28 V HN 0.644 nan 8.190 nan 0.000 0.485 29 G N 3.725 112.549 108.800 0.039 0.000 2.199 29 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.254 29 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.254 29 G C 0.334 175.248 174.900 0.023 0.000 0.982 29 G CA 0.011 45.129 45.100 0.029 0.000 0.632 29 G HN 0.540 nan 8.290 nan 0.000 0.529 30 K N 1.323 121.737 120.400 0.024 0.000 2.102 30 K HA 0.584 4.904 4.320 -0.000 0.000 0.244 30 K C 1.149 177.753 176.600 0.007 0.000 1.021 30 K CA 0.231 56.527 56.287 0.014 0.000 0.913 30 K CB 0.852 33.360 32.500 0.014 0.000 1.062 30 K HN 0.656 nan 8.250 nan 0.000 0.485 31 S N -0.842 114.857 115.700 -0.001 0.000 2.579 31 S HA 0.001 4.471 4.470 -0.000 0.000 0.275 31 S C 1.308 175.896 174.600 -0.019 0.000 1.345 31 S CA -0.563 57.632 58.200 -0.008 0.000 1.031 31 S CB 0.998 64.191 63.200 -0.010 0.000 0.892 31 S HN 0.369 nan 8.310 nan 0.000 0.529 32 V N 1.944 121.844 119.914 -0.023 0.000 2.490 32 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 32 V C 2.208 178.271 176.094 -0.052 0.000 1.061 32 V CA 2.461 64.737 62.300 -0.040 0.000 1.064 32 V CB -1.079 30.720 31.823 -0.040 0.000 0.670 32 V HN 0.970 nan 8.190 nan 0.000 0.461 33 E N 0.159 120.335 120.200 -0.041 0.000 2.051 33 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 33 E C 2.181 178.752 176.600 -0.049 0.000 0.991 33 E CA 1.749 58.122 56.400 -0.044 0.000 0.799 33 E CB -0.287 29.394 29.700 -0.032 0.000 0.748 33 E HN 0.798 nan 8.360 nan 0.000 0.449 34 E N 0.253 120.429 120.200 -0.039 0.000 2.072 34 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 34 E C 1.993 178.555 176.600 -0.062 0.000 0.985 34 E CA 0.958 57.335 56.400 -0.038 0.000 0.801 34 E CB -0.110 29.578 29.700 -0.020 0.000 0.750 34 E HN 0.243 nan 8.360 nan 0.000 0.452 35 A N 1.406 124.182 122.820 -0.073 0.000 1.908 35 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 35 A C 2.048 179.520 177.584 -0.187 0.000 1.181 35 A CA 1.856 53.819 52.037 -0.123 0.000 0.627 35 A CB -0.421 18.516 19.000 -0.104 0.000 0.818 35 A HN 0.175 nan 8.150 nan 0.000 0.445 36 K N -0.441 119.870 120.400 -0.147 0.000 2.026 36 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 36 K C 2.256 178.768 176.600 -0.146 0.000 1.048 36 K CA 1.632 57.825 56.287 -0.158 0.000 0.929 36 K CB -0.178 32.253 32.500 -0.114 0.000 0.713 36 K HN 0.525 nan 8.250 nan 0.000 0.439 37 K N 1.090 121.428 120.400 -0.104 0.000 2.032 37 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 37 K C 1.999 178.548 176.600 -0.084 0.000 1.048 37 K CA 1.415 57.656 56.287 -0.077 0.000 0.927 37 K CB -0.020 32.450 32.500 -0.050 0.000 0.712 37 K HN -0.064 nan 8.250 nan 0.000 0.441 38 V N 1.528 121.381 119.914 -0.100 0.000 2.307 38 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 38 V C 2.313 178.312 176.094 -0.158 0.000 1.045 38 V CA 1.744 63.995 62.300 -0.081 0.000 1.024 38 V CB -0.311 31.478 31.823 -0.056 0.000 0.651 38 V HN 0.320 nan 8.190 nan 0.000 0.449 39 I N -0.351 119.987 120.570 -0.387 0.000 2.208 39 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 39 I C 2.225 178.196 176.117 -0.243 0.000 1.097 39 I CA 1.643 62.587 61.300 -0.593 0.000 1.363 39 I CB -0.289 37.199 38.000 -0.853 0.000 1.051 39 I HN 0.249 nan 8.210 nan 0.000 0.413 40 L N -0.132 120.990 121.223 -0.169 0.000 2.275 40 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 40 L C 2.491 179.344 176.870 -0.028 0.000 1.119 40 L CA 1.011 55.800 54.840 -0.084 0.000 0.790 40 L CB -0.531 41.480 42.059 -0.079 0.000 0.919 40 L HN 0.341 nan 8.230 nan 0.000 0.443 41 Q N -0.258 119.534 119.800 -0.014 0.000 2.123 41 Q HA -0.167 4.173 4.340 -0.000 0.000 0.199 41 Q C 1.489 177.529 176.000 0.067 0.000 0.966 41 Q CA 1.262 57.081 55.803 0.025 0.000 0.845 41 Q CB 0.039 28.796 28.738 0.031 0.000 0.907 41 Q HN 0.487 nan 8.270 nan 0.000 0.439 42 D N 0.313 120.786 120.400 0.121 0.000 2.194 42 D HA -0.027 4.613 4.640 -0.000 0.000 0.204 42 D C 0.550 176.956 176.300 0.178 0.000 0.964 42 D CA 1.009 55.131 54.000 0.203 0.000 0.846 42 D CB 0.266 41.327 40.800 0.435 0.000 0.962 42 D HN -0.001 nan 8.370 nan 0.000 0.490 43 K N 0.363 120.844 120.400 0.135 0.000 2.895 43 K HA 0.188 4.508 4.320 -0.000 0.000 0.191 43 K C -2.365 174.254 176.600 0.033 0.000 1.117 43 K CA -1.278 55.072 56.287 0.105 0.000 0.988 43 K CB 1.782 34.386 32.500 0.173 0.000 1.181 43 K HN -0.280 nan 8.250 nan 0.000 0.598 44 P HA -0.091 nan 4.420 nan 0.000 0.225 44 P C 0.533 177.828 177.300 -0.009 0.000 1.148 44 P CA 0.729 63.829 63.100 -0.000 0.000 0.779 44 P CB 0.301 32.004 31.700 0.005 0.000 0.780 45 A N -0.931 121.888 122.820 -0.002 0.000 2.307 45 A HA 0.485 4.805 4.320 -0.000 0.000 0.218 45 A C 1.087 178.660 177.584 -0.019 0.000 1.228 45 A CA -0.048 51.984 52.037 -0.009 0.000 0.857 45 A CB -0.862 18.137 19.000 -0.001 0.000 0.897 45 A HN 0.191 nan 8.150 nan 0.000 0.495 46 A N 0.229 123.033 122.820 -0.026 0.000 2.540 46 A HA 0.320 4.640 4.320 -0.000 0.000 0.239 46 A C 0.202 177.751 177.584 -0.059 0.000 1.061 46 A CA 0.171 52.182 52.037 -0.044 0.000 0.758 46 A CB -0.113 18.842 19.000 -0.076 0.000 0.991 46 A HN 0.569 nan 8.150 nan 0.000 0.502 47 Q N 1.549 121.313 119.800 -0.060 0.000 2.421 47 Q HA 0.429 4.769 4.340 -0.000 0.000 0.242 47 Q C -0.913 175.036 176.000 -0.086 0.000 1.024 47 Q CA 0.195 55.959 55.803 -0.066 0.000 0.891 47 Q CB 0.924 29.629 28.738 -0.055 0.000 1.222 47 Q HN 0.697 nan 8.270 nan 0.000 0.483 48 I N 3.887 124.399 120.570 -0.097 0.000 2.331 48 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 48 I C -0.486 175.559 176.117 -0.119 0.000 0.998 48 I CA -0.626 60.601 61.300 -0.122 0.000 1.267 48 I CB 0.919 38.836 38.000 -0.138 0.000 1.386 48 I HN 0.433 nan 8.210 nan 0.000 0.476 49 I N 6.810 127.294 120.570 -0.143 0.000 2.465 49 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 49 I C -0.398 175.595 176.117 -0.208 0.000 1.014 49 I CA -0.578 60.631 61.300 -0.153 0.000 1.093 49 I CB 2.010 39.926 38.000 -0.140 0.000 1.267 49 I HN 0.122 nan 8.210 nan 0.000 0.431 50 V N 7.115 126.925 119.914 -0.175 0.000 2.394 50 V HA 0.548 4.668 4.120 -0.000 0.000 0.282 50 V C -0.065 175.918 176.094 -0.186 0.000 1.031 50 V CA -0.453 61.736 62.300 -0.184 0.000 0.881 50 V CB 1.254 33.007 31.823 -0.117 0.000 0.982 50 V HN 0.464 nan 8.190 nan 0.000 0.451 51 L N 5.991 127.065 121.223 -0.249 0.000 2.393 51 L HA 0.585 4.925 4.340 -0.000 0.000 0.260 51 L C -2.698 174.165 176.870 -0.012 0.000 1.002 51 L CA -2.130 52.612 54.840 -0.164 0.000 0.818 51 L CB 2.950 44.837 42.059 -0.287 0.000 1.369 51 L HN 0.383 nan 8.230 nan 0.000 0.412 52 P HA 0.041 nan 4.420 nan 0.000 0.271 52 P C -0.352 177.100 177.300 0.254 0.000 1.216 52 P CA -0.107 63.066 63.100 0.122 0.000 0.771 52 P CB 0.909 32.657 31.700 0.079 0.000 0.864 53 V N 3.643 123.690 119.914 0.222 0.000 2.763 53 V HA 0.284 4.404 4.120 -0.000 0.000 0.306 53 V C 1.393 177.533 176.094 0.078 0.000 1.059 53 V CA 1.796 64.205 62.300 0.182 0.000 1.138 53 V CB -0.342 31.544 31.823 0.105 0.000 0.940 53 V HN 0.986 nan 8.190 nan 0.000 0.489 54 G N 3.547 112.337 108.800 -0.016 0.000 2.136 54 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 54 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 54 G C 0.171 175.081 174.900 0.018 0.000 0.989 54 G CA 0.527 45.613 45.100 -0.022 0.000 0.682 54 G HN 1.550 nan 8.290 nan 0.000 0.522 55 T N -1.588 113.009 114.554 0.072 0.000 2.927 55 T HA 0.765 5.115 4.350 -0.000 0.000 0.281 55 T C 0.468 175.213 174.700 0.075 0.000 0.998 55 T CA -0.862 61.295 62.100 0.095 0.000 1.019 55 T CB 2.409 71.370 68.868 0.154 0.000 1.061 55 T HN 0.380 nan 8.240 nan 0.000 0.518 56 I N 1.538 122.149 120.570 0.068 0.000 2.428 56 I HA 0.538 4.708 4.170 -0.000 0.000 0.296 56 I C -0.043 176.130 176.117 0.094 0.000 0.985 56 I CA -0.922 60.412 61.300 0.057 0.000 1.260 56 I CB 1.738 39.758 38.000 0.033 0.000 1.389 56 I HN 0.690 nan 8.210 nan 0.000 0.484 57 V N 2.813 122.789 119.914 0.104 0.000 3.040 57 V HA 0.833 4.953 4.120 -0.000 0.000 0.312 57 V C 0.057 176.201 176.094 0.084 0.000 1.115 57 V CA -1.034 61.337 62.300 0.117 0.000 0.998 57 V CB 1.505 33.446 31.823 0.195 0.000 1.042 57 V HN 0.794 nan 8.190 nan 0.000 0.433 58 A N 3.681 126.543 122.820 0.070 0.000 2.483 58 A HA 0.490 4.810 4.320 -0.000 0.000 0.238 58 A C 0.556 178.182 177.584 0.071 0.000 1.070 58 A CA -0.099 51.973 52.037 0.058 0.000 0.770 58 A CB -0.040 18.987 19.000 0.045 0.000 1.008 58 A HN 0.923 nan 8.150 nan 0.000 0.497 59 M N 2.505 122.144 119.600 0.065 0.000 2.859 59 M HA 0.107 4.587 4.480 -0.000 0.000 0.297 59 M C 0.505 176.860 176.300 0.091 0.000 1.268 59 M CA 0.055 55.402 55.300 0.078 0.000 1.003 59 M CB -1.008 31.628 32.600 0.060 0.000 1.308 59 M HN 0.873 nan 8.290 nan 0.000 0.502 60 E N 0.386 120.640 120.200 0.090 0.000 2.319 60 E HA 0.117 4.467 4.350 -0.000 0.000 0.268 60 E C -1.638 175.056 176.600 0.157 0.000 1.050 60 E CA -0.392 56.070 56.400 0.104 0.000 0.878 60 E CB 1.508 31.249 29.700 0.067 0.000 1.066 60 E HN 0.255 nan 8.360 nan 0.000 0.406 61 Y N 1.869 122.186 120.300 0.029 0.000 2.334 61 Y HA 0.398 4.948 4.550 0.000 0.000 0.336 61 Y C -0.611 175.306 175.900 0.029 0.000 0.960 61 Y CA -0.736 57.384 58.100 0.033 0.000 1.164 61 Y CB 1.082 39.560 38.460 0.029 0.000 1.155 61 Y HN 0.446 nan 8.280 nan 0.000 0.478 62 R N 7.174 127.467 120.500 -0.345 0.000 2.371 62 R HA 0.277 4.617 4.340 -0.000 0.000 0.312 62 R C 0.846 176.910 176.300 -0.393 0.000 0.980 62 R CA -0.457 55.495 56.100 -0.248 0.000 0.867 62 R CB 1.350 31.571 30.300 -0.131 0.000 1.163 62 R HN 0.952 nan 8.270 nan 0.000 0.492 63 I N 2.442 122.829 120.570 -0.305 0.000 2.423 63 I HA -0.296 3.874 4.170 -0.000 0.000 0.254 63 I C 1.475 177.525 176.117 -0.111 0.000 1.151 63 I CA 1.794 62.967 61.300 -0.213 0.000 1.421 63 I CB 0.203 38.176 38.000 -0.046 0.000 1.079 63 I HN 0.663 nan 8.210 nan 0.000 0.431 64 D N 0.017 120.364 120.400 -0.089 0.000 2.348 64 D HA -0.116 4.524 4.640 -0.000 0.000 0.211 64 D C 1.163 177.430 176.300 -0.055 0.000 0.998 64 D CA -0.053 53.918 54.000 -0.048 0.000 0.873 64 D CB -0.093 40.684 40.800 -0.039 0.000 0.925 64 D HN 0.314 nan 8.370 nan 0.000 0.524 65 R N 0.617 121.065 120.500 -0.086 0.000 2.428 65 R HA 0.463 4.803 4.340 -0.000 0.000 0.294 65 R C -1.439 174.826 176.300 -0.060 0.000 1.000 65 R CA -0.553 55.500 56.100 -0.079 0.000 0.960 65 R CB 1.705 31.951 30.300 -0.089 0.000 1.076 65 R HN -0.182 nan 8.270 nan 0.000 0.475 66 V N 5.186 125.059 119.914 -0.068 0.000 2.447 66 V HA 0.387 4.507 4.120 -0.000 0.000 0.292 66 V C -0.209 175.822 176.094 -0.104 0.000 1.021 66 V CA -0.816 61.449 62.300 -0.059 0.000 0.850 66 V CB 1.405 33.154 31.823 -0.122 0.000 1.005 66 V HN 0.806 nan 8.190 nan 0.000 0.426 67 R N 4.437 124.885 120.500 -0.088 0.000 2.390 67 R HA 0.602 4.942 4.340 -0.000 0.000 0.291 67 R C -0.966 175.199 176.300 -0.225 0.000 1.070 67 R CA -0.397 55.568 56.100 -0.226 0.000 1.014 67 R CB 1.084 31.207 30.300 -0.294 0.000 1.007 67 R HN 0.550 nan 8.270 nan 0.000 0.466 68 L N 4.477 125.507 121.223 -0.322 0.000 2.316 68 L HA 0.393 4.733 4.340 -0.000 0.000 0.280 68 L C -0.856 175.843 176.870 -0.286 0.000 1.006 68 L CA -0.551 54.171 54.840 -0.197 0.000 0.836 68 L CB 0.828 42.799 42.059 -0.146 0.000 1.221 68 L HN 0.446 nan 8.230 nan 0.000 0.418 69 F N 3.476 123.424 119.950 -0.003 0.000 2.391 69 F HA 0.409 4.936 4.527 0.000 0.000 0.359 69 F C 0.474 176.273 175.800 -0.000 0.000 1.122 69 F CA -0.717 57.284 58.000 0.001 0.000 1.120 69 F CB 1.455 40.461 39.000 0.011 0.000 1.142 69 F HN 0.146 nan 8.300 nan 0.000 0.483 70 V N 0.091 120.084 119.914 0.132 0.000 2.732 70 V HA 0.641 4.761 4.120 -0.000 0.000 0.310 70 V C -0.383 175.758 176.094 0.078 0.000 1.053 70 V CA -1.030 61.318 62.300 0.079 0.000 0.957 70 V CB 1.636 33.475 31.823 0.026 0.000 1.018 70 V HN 0.638 nan 8.190 nan 0.000 0.452 71 D N 2.746 123.179 120.400 0.055 0.000 2.447 71 D HA 0.164 4.804 4.640 -0.000 0.000 0.265 71 D C 1.180 177.498 176.300 0.030 0.000 1.250 71 D CA -0.291 53.734 54.000 0.042 0.000 1.046 71 D CB 0.453 41.273 40.800 0.033 0.000 1.095 71 D HN 0.733 nan 8.370 nan 0.000 0.555 72 R N -0.504 120.010 120.500 0.023 0.000 2.316 72 R HA 0.046 4.386 4.340 -0.000 0.000 0.202 72 R C 1.312 177.619 176.300 0.012 0.000 1.029 72 R CA 0.671 56.781 56.100 0.017 0.000 1.018 72 R CB -0.636 29.673 30.300 0.015 0.000 0.888 72 R HN 0.427 nan 8.270 nan 0.000 0.471 73 L N 0.466 121.696 121.223 0.012 0.000 2.567 73 L HA 0.138 4.478 4.340 -0.000 0.000 0.225 73 L C -0.135 176.738 176.870 0.006 0.000 1.119 73 L CA 0.122 54.967 54.840 0.008 0.000 0.871 73 L CB -0.130 41.934 42.059 0.009 0.000 1.036 73 L HN 0.147 nan 8.230 nan 0.000 0.459 74 D N 0.127 120.531 120.400 0.008 0.000 3.051 74 D HA -0.143 4.497 4.640 -0.000 0.000 0.218 74 D C -0.306 175.996 176.300 0.003 0.000 1.129 74 D CA 0.480 54.482 54.000 0.002 0.000 0.868 74 D CB -0.820 39.976 40.800 -0.006 0.000 1.100 74 D HN 0.238 nan 8.370 nan 0.000 0.429 75 N N 0.381 119.088 118.700 0.012 0.000 2.466 75 N HA 0.321 5.061 4.740 -0.000 0.000 0.294 75 N C 0.491 176.017 175.510 0.027 0.000 1.129 75 N CA -0.537 52.522 53.050 0.015 0.000 0.931 75 N CB 0.841 39.337 38.487 0.016 0.000 1.193 75 N HN 0.035 nan 8.380 nan 0.000 0.500 76 I N 1.308 121.895 120.570 0.028 0.000 2.598 76 I HA 0.003 4.173 4.170 -0.000 0.000 0.284 76 I C 1.233 177.387 176.117 0.061 0.000 1.140 76 I CA 0.216 61.545 61.300 0.049 0.000 1.420 76 I CB 0.075 38.102 38.000 0.045 0.000 1.387 76 I HN 0.611 nan 8.210 nan 0.000 0.553 77 A N 6.043 128.915 122.820 0.085 0.000 2.469 77 A HA 0.214 4.534 4.320 -0.000 0.000 0.245 77 A C 0.591 178.215 177.584 0.067 0.000 1.221 77 A CA -0.004 52.075 52.037 0.070 0.000 0.946 77 A CB 0.341 19.381 19.000 0.067 0.000 1.049 77 A HN 0.758 nan 8.150 nan 0.000 0.529 78 Q N -0.328 119.533 119.800 0.101 0.000 2.377 78 Q HA 0.491 4.831 4.340 -0.000 0.000 0.279 78 Q C -1.573 174.503 176.000 0.127 0.000 1.049 78 Q CA -0.614 55.241 55.803 0.086 0.000 0.825 78 Q CB 2.367 31.143 28.738 0.064 0.000 1.401 78 Q HN 0.041 nan 8.270 nan 0.000 0.404 79 V N 4.836 124.815 119.914 0.109 0.000 2.475 79 V HA 0.089 4.209 4.120 -0.000 0.000 0.292 79 V C -2.095 174.118 176.094 0.199 0.000 1.003 79 V CA -0.502 61.883 62.300 0.141 0.000 1.120 79 V CB 0.069 31.957 31.823 0.109 0.000 0.937 79 V HN 0.695 nan 8.190 nan 0.000 0.476 80 P HA 0.345 nan 4.420 nan 0.000 0.271 80 P C -0.512 177.034 177.300 0.411 0.000 1.216 80 P CA -0.174 63.092 63.100 0.277 0.000 0.771 80 P CB 0.486 32.300 31.700 0.190 0.000 0.864 81 R N 0.836 121.546 120.500 0.350 0.000 2.739 81 R HA 0.671 5.011 4.340 -0.000 0.000 0.271 81 R C -0.821 175.666 176.300 0.311 0.000 1.010 81 R CA -1.252 55.060 56.100 0.353 0.000 0.897 81 R CB 0.661 31.090 30.300 0.216 0.000 1.236 81 R HN 0.198 nan 8.270 nan 0.000 0.466 82 V N -0.382 119.707 119.914 0.292 0.000 2.843 82 V HA 0.820 4.940 4.120 -0.000 0.000 0.305 82 V C 0.573 176.675 176.094 0.013 0.000 1.065 82 V CA 0.890 63.282 62.300 0.154 0.000 1.116 82 V CB 0.206 32.106 31.823 0.129 0.000 0.968 82 V HN 1.268 nan 8.190 nan 0.000 0.487 83 G N 0.000 108.689 108.800 -0.185 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 44.829 45.100 -0.451 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925