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 1to2_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 0.000 176.247 176.300 -0.088 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 1.856 122.178 120.400 -0.130 0.000 2.436 21 K HA 0.446 4.766 4.320 0.000 0.000 0.282 21 K C 1.017 177.356 176.600 -0.435 0.000 1.044 21 K CA 1.208 57.304 56.287 -0.318 0.000 1.028 21 K CB 0.383 32.662 32.500 -0.368 0.000 0.919 21 K HN 1.119 nan 8.250 nan 0.000 0.474 22 T N 0.310 114.569 114.554 -0.490 0.000 3.058 22 T HA 0.199 4.549 4.350 0.000 0.000 0.278 22 T C -0.256 174.190 174.700 -0.423 0.000 0.974 22 T CA -0.460 61.420 62.100 -0.367 0.000 0.893 22 T CB 0.131 68.951 68.868 -0.080 0.000 1.138 22 T HN 0.583 nan 8.240 nan 0.000 0.529 23 E N 0.106 119.903 120.200 -0.673 0.000 2.356 23 E HA 0.330 4.680 4.350 0.000 0.000 0.275 23 E C -1.461 174.876 176.600 -0.438 0.000 0.904 23 E CA -0.904 55.327 56.400 -0.281 0.000 0.757 23 E CB 1.695 31.338 29.700 -0.095 0.000 1.232 23 E HN 0.314 nan 8.360 nan 0.000 0.442 24 W N 3.022 124.339 121.300 0.029 0.000 1.890 24 W HA 0.195 4.854 4.660 -0.000 0.000 0.293 24 W C -2.180 174.354 176.519 0.025 0.000 0.895 24 W CA -1.480 55.879 57.345 0.023 0.000 1.968 24 W CB 1.097 30.570 29.460 0.020 0.000 2.198 24 W HN 0.480 nan 8.180 nan 0.000 0.401 25 P HA -0.232 nan 4.420 nan 0.000 0.220 25 P C 1.458 178.821 177.300 0.105 0.000 1.148 25 P CA 1.777 64.943 63.100 0.109 0.000 0.803 25 P CB 0.148 31.881 31.700 0.055 0.000 0.782 26 E N 0.609 120.878 120.200 0.114 0.000 2.409 26 E HA -0.109 4.241 4.350 0.000 0.000 0.198 26 E C 1.740 178.402 176.600 0.103 0.000 1.024 26 E CA 0.672 57.130 56.400 0.096 0.000 0.861 26 E CB -0.997 28.758 29.700 0.092 0.000 0.788 26 E HN 0.340 nan 8.360 nan 0.000 0.521 27 L N 1.105 122.409 121.223 0.135 0.000 2.567 27 L HA 0.120 4.460 4.340 0.000 0.000 0.225 27 L C 0.651 177.564 176.870 0.071 0.000 1.119 27 L CA -0.223 54.673 54.840 0.095 0.000 0.871 27 L CB 0.400 42.512 42.059 0.089 0.000 1.036 27 L HN -0.125 nan 8.230 nan 0.000 0.459 28 V N 1.181 121.143 119.914 0.079 0.000 2.599 28 V HA 0.146 4.266 4.120 0.000 0.000 0.300 28 V C 1.421 177.543 176.094 0.046 0.000 1.034 28 V CA 1.245 63.583 62.300 0.064 0.000 1.115 28 V CB 0.360 32.220 31.823 0.062 0.000 0.934 28 V HN 0.645 nan 8.190 nan 0.000 0.485 29 G N 3.688 112.511 108.800 0.039 0.000 2.199 29 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 29 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 29 G C 0.342 175.256 174.900 0.023 0.000 0.982 29 G CA 0.033 45.150 45.100 0.029 0.000 0.632 29 G HN 0.541 nan 8.290 nan 0.000 0.529 30 K N 1.386 121.799 120.400 0.023 0.000 2.102 30 K HA 0.577 4.897 4.320 0.000 0.000 0.244 30 K C 1.186 177.789 176.600 0.005 0.000 1.021 30 K CA 0.236 56.531 56.287 0.014 0.000 0.913 30 K CB 0.894 33.402 32.500 0.014 0.000 1.062 30 K HN 0.659 nan 8.250 nan 0.000 0.485 31 S N -0.784 114.915 115.700 -0.002 0.000 2.573 31 S HA -0.018 4.452 4.470 0.000 0.000 0.277 31 S C 1.331 175.918 174.600 -0.021 0.000 1.346 31 S CA -0.509 57.685 58.200 -0.009 0.000 1.034 31 S CB 0.875 64.068 63.200 -0.011 0.000 0.879 31 S HN 0.376 nan 8.310 nan 0.000 0.528 32 V N 1.803 121.701 119.914 -0.025 0.000 2.490 32 V HA -0.150 3.970 4.120 0.000 0.000 0.250 32 V C 2.228 178.289 176.094 -0.055 0.000 1.061 32 V CA 2.447 64.721 62.300 -0.044 0.000 1.064 32 V CB -1.076 30.721 31.823 -0.044 0.000 0.670 32 V HN 0.963 nan 8.190 nan 0.000 0.461 33 E N 0.135 120.309 120.200 -0.043 0.000 2.047 33 E HA -0.235 4.115 4.350 0.000 0.000 0.191 33 E C 2.182 178.753 176.600 -0.049 0.000 0.987 33 E CA 1.707 58.080 56.400 -0.045 0.000 0.799 33 E CB -0.276 29.405 29.700 -0.032 0.000 0.752 33 E HN 0.791 nan 8.360 nan 0.000 0.449 34 E N 0.254 120.431 120.200 -0.039 0.000 2.106 34 E HA -0.177 4.173 4.350 0.000 0.000 0.192 34 E C 1.981 178.545 176.600 -0.061 0.000 0.984 34 E CA 0.937 57.314 56.400 -0.037 0.000 0.806 34 E CB -0.098 29.591 29.700 -0.019 0.000 0.750 34 E HN 0.243 nan 8.360 nan 0.000 0.458 35 A N 1.506 124.282 122.820 -0.073 0.000 1.883 35 A HA -0.249 4.071 4.320 0.000 0.000 0.217 35 A C 2.042 179.515 177.584 -0.186 0.000 1.186 35 A CA 1.911 53.872 52.037 -0.126 0.000 0.624 35 A CB -0.453 18.481 19.000 -0.111 0.000 0.822 35 A HN 0.182 nan 8.150 nan 0.000 0.444 36 K N -0.408 119.902 120.400 -0.150 0.000 2.032 36 K HA -0.213 4.108 4.320 0.000 0.000 0.209 36 K C 2.249 178.764 176.600 -0.142 0.000 1.048 36 K CA 1.822 58.014 56.287 -0.158 0.000 0.927 36 K CB -0.197 32.233 32.500 -0.115 0.000 0.712 36 K HN 0.544 nan 8.250 nan 0.000 0.441 37 K N 1.072 121.412 120.400 -0.100 0.000 2.026 37 K HA -0.143 4.177 4.320 0.000 0.000 0.208 37 K C 1.996 178.551 176.600 -0.075 0.000 1.048 37 K CA 1.286 57.530 56.287 -0.072 0.000 0.929 37 K CB 0.014 32.486 32.500 -0.046 0.000 0.713 37 K HN -0.068 nan 8.250 nan 0.000 0.439 38 V N 1.439 121.300 119.914 -0.089 0.000 2.307 38 V HA -0.245 3.875 4.120 0.000 0.000 0.245 38 V C 2.284 178.305 176.094 -0.121 0.000 1.045 38 V CA 1.776 64.038 62.300 -0.064 0.000 1.024 38 V CB -0.316 31.486 31.823 -0.035 0.000 0.651 38 V HN 0.323 nan 8.190 nan 0.000 0.449 39 I N -0.445 119.922 120.570 -0.339 0.000 2.226 39 I HA -0.257 3.913 4.170 0.000 0.000 0.245 39 I C 2.238 178.233 176.117 -0.203 0.000 1.100 39 I CA 1.586 62.566 61.300 -0.534 0.000 1.374 39 I CB -0.264 37.231 38.000 -0.842 0.000 1.057 39 I HN 0.246 nan 8.210 nan 0.000 0.413 40 L N -0.135 120.999 121.223 -0.149 0.000 2.275 40 L HA -0.205 4.135 4.340 0.000 0.000 0.215 40 L C 2.519 179.378 176.870 -0.019 0.000 1.119 40 L CA 1.078 55.874 54.840 -0.073 0.000 0.790 40 L CB -0.498 41.517 42.059 -0.072 0.000 0.919 40 L HN 0.337 nan 8.230 nan 0.000 0.443 41 Q N -0.284 119.514 119.800 -0.003 0.000 2.079 41 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 41 Q C 1.507 177.550 176.000 0.071 0.000 0.974 41 Q CA 1.339 57.161 55.803 0.032 0.000 0.840 41 Q CB 0.034 28.795 28.738 0.038 0.000 0.898 41 Q HN 0.480 nan 8.270 nan 0.000 0.430 42 D N 0.195 120.672 120.400 0.128 0.000 2.249 42 D HA -0.022 4.618 4.640 0.000 0.000 0.205 42 D C 0.509 176.915 176.300 0.176 0.000 0.962 42 D CA 0.986 55.106 54.000 0.201 0.000 0.860 42 D CB 0.273 41.327 40.800 0.424 0.000 0.955 42 D HN -0.006 nan 8.370 nan 0.000 0.505 43 K N 0.308 120.790 120.400 0.137 0.000 2.992 43 K HA 0.193 4.513 4.320 0.000 0.000 0.178 43 K C -2.371 174.251 176.600 0.037 0.000 1.122 43 K CA -1.245 55.108 56.287 0.109 0.000 0.926 43 K CB 1.764 34.367 32.500 0.171 0.000 1.121 43 K HN -0.278 nan 8.250 nan 0.000 0.610 44 P HA -0.078 nan 4.420 nan 0.000 0.222 44 P C 0.508 177.804 177.300 -0.007 0.000 1.147 44 P CA 0.703 63.805 63.100 0.003 0.000 0.790 44 P CB 0.311 32.016 31.700 0.008 0.000 0.780 45 A N -0.920 121.901 122.820 0.000 0.000 2.337 45 A HA 0.494 4.814 4.320 0.000 0.000 0.227 45 A C 1.050 178.624 177.584 -0.017 0.000 1.259 45 A CA -0.100 51.932 52.037 -0.008 0.000 0.870 45 A CB -0.915 18.085 19.000 -0.000 0.000 0.927 45 A HN 0.185 nan 8.150 nan 0.000 0.497 46 A N 0.094 122.900 122.820 -0.024 0.000 2.540 46 A HA 0.334 4.654 4.320 0.000 0.000 0.239 46 A C 0.214 177.763 177.584 -0.059 0.000 1.061 46 A CA 0.163 52.175 52.037 -0.043 0.000 0.758 46 A CB -0.082 18.874 19.000 -0.073 0.000 0.991 46 A HN 0.563 nan 8.150 nan 0.000 0.502 47 Q N 1.388 121.150 119.800 -0.062 0.000 2.390 47 Q HA 0.442 4.782 4.340 0.000 0.000 0.249 47 Q C -0.911 175.035 176.000 -0.090 0.000 0.996 47 Q CA 0.204 55.966 55.803 -0.069 0.000 0.899 47 Q CB 0.948 29.650 28.738 -0.059 0.000 1.216 47 Q HN 0.695 nan 8.270 nan 0.000 0.465 48 I N 4.060 124.569 120.570 -0.102 0.000 2.331 48 I HA 0.322 4.492 4.170 0.000 0.000 0.292 48 I C -0.524 175.519 176.117 -0.125 0.000 0.998 48 I CA -0.594 60.629 61.300 -0.129 0.000 1.267 48 I CB 0.910 38.824 38.000 -0.144 0.000 1.386 48 I HN 0.445 nan 8.210 nan 0.000 0.476 49 I N 6.835 127.315 120.570 -0.150 0.000 2.498 49 I HA 0.301 4.471 4.170 0.000 0.000 0.290 49 I C -0.384 175.607 176.117 -0.210 0.000 1.032 49 I CA -0.594 60.613 61.300 -0.154 0.000 1.073 49 I CB 2.005 39.922 38.000 -0.138 0.000 1.251 49 I HN 0.115 nan 8.210 nan 0.000 0.426 50 V N 7.112 126.921 119.914 -0.176 0.000 2.407 50 V HA 0.506 4.626 4.120 0.000 0.000 0.278 50 V C 0.002 175.983 176.094 -0.189 0.000 1.037 50 V CA -0.388 61.800 62.300 -0.188 0.000 0.900 50 V CB 1.060 32.810 31.823 -0.121 0.000 0.983 50 V HN 0.462 nan 8.190 nan 0.000 0.459 51 L N 6.176 127.242 121.223 -0.262 0.000 2.371 51 L HA 0.586 4.926 4.340 0.000 0.000 0.262 51 L C -2.699 174.159 176.870 -0.021 0.000 1.006 51 L CA -2.142 52.593 54.840 -0.175 0.000 0.818 51 L CB 2.893 44.766 42.059 -0.309 0.000 1.354 51 L HN 0.382 nan 8.230 nan 0.000 0.415 52 P HA 0.066 nan 4.420 nan 0.000 0.276 52 P C -0.358 177.099 177.300 0.260 0.000 1.230 52 P CA -0.152 63.022 63.100 0.123 0.000 0.776 52 P CB 1.013 32.761 31.700 0.081 0.000 0.888 53 V N 3.558 123.609 119.914 0.229 0.000 2.872 53 V HA 0.288 4.408 4.120 0.000 0.000 0.307 53 V C 1.422 177.562 176.094 0.076 0.000 1.072 53 V CA 1.839 64.249 62.300 0.183 0.000 1.148 53 V CB -0.227 31.660 31.823 0.107 0.000 0.954 53 V HN 0.980 nan 8.190 nan 0.000 0.490 54 G N 3.451 112.244 108.800 -0.011 0.000 2.143 54 G HA2 -0.221 3.739 3.960 0.000 0.000 0.249 54 G HA3 -0.221 3.739 3.960 0.000 0.000 0.249 54 G C 0.187 175.092 174.900 0.008 0.000 0.981 54 G CA 0.536 45.625 45.100 -0.018 0.000 0.665 54 G HN 1.510 nan 8.290 nan 0.000 0.528 55 T N -1.324 113.258 114.554 0.047 0.000 2.912 55 T HA 0.782 5.132 4.350 0.000 0.000 0.280 55 T C 0.404 175.131 174.700 0.046 0.000 0.989 55 T CA -1.022 61.120 62.100 0.070 0.000 0.995 55 T CB 2.337 71.283 68.868 0.131 0.000 1.077 55 T HN 0.252 nan 8.240 nan 0.000 0.531 56 I N 2.030 122.630 120.570 0.050 0.000 2.437 56 I HA 0.545 4.715 4.170 0.000 0.000 0.298 56 I C 0.251 176.416 176.117 0.079 0.000 0.984 56 I CA -0.735 60.590 61.300 0.041 0.000 1.214 56 I CB 1.592 39.607 38.000 0.025 0.000 1.365 56 I HN 0.776 nan 8.210 nan 0.000 0.469 57 V N 1.595 121.561 119.914 0.087 0.000 3.130 57 V HA 0.639 4.759 4.120 0.000 0.000 0.310 57 V C 0.089 176.231 176.094 0.081 0.000 1.158 57 V CA -0.861 61.505 62.300 0.111 0.000 1.029 57 V CB 1.422 33.369 31.823 0.206 0.000 1.057 57 V HN 0.850 nan 8.190 nan 0.000 0.436 58 T N 0.130 114.726 114.554 0.071 0.000 2.932 58 T HA 0.302 4.652 4.350 0.000 0.000 0.312 58 T C 0.283 175.025 174.700 0.070 0.000 1.071 58 T CA -0.286 61.849 62.100 0.058 0.000 1.128 58 T CB 0.442 69.337 68.868 0.045 0.000 0.984 58 T HN 0.797 nan 8.240 nan 0.000 0.549 59 K N 1.723 122.161 120.400 0.064 0.000 2.832 59 K HA 0.124 4.444 4.320 0.000 0.000 0.211 59 K C 0.763 177.416 176.600 0.088 0.000 1.112 59 K CA -0.297 56.037 56.287 0.077 0.000 1.108 59 K CB 0.227 32.763 32.500 0.061 0.000 0.899 59 K HN 0.859 nan 8.250 nan 0.000 0.464 60 E N 0.357 120.607 120.200 0.084 0.000 2.349 60 E HA -0.001 4.349 4.350 0.000 0.000 0.265 60 E C -1.043 175.644 176.600 0.146 0.000 1.064 60 E CA -0.475 55.984 56.400 0.100 0.000 0.886 60 E CB 0.803 30.542 29.700 0.065 0.000 1.036 60 E HN 0.081 nan 8.360 nan 0.000 0.413 61 Y N 2.132 122.450 120.300 0.029 0.000 2.342 61 Y HA 0.398 4.948 4.550 0.000 0.000 0.338 61 Y C -0.632 175.286 175.900 0.030 0.000 0.965 61 Y CA -0.747 57.373 58.100 0.033 0.000 1.159 61 Y CB 1.011 39.489 38.460 0.030 0.000 1.157 61 Y HN 0.450 nan 8.280 nan 0.000 0.486 62 R N 6.733 126.963 120.500 -0.451 0.000 2.320 62 R HA 0.227 4.567 4.340 0.000 0.000 0.319 62 R C 0.587 176.590 176.300 -0.495 0.000 0.969 62 R CA -0.550 55.354 56.100 -0.326 0.000 0.857 62 R CB 1.287 31.491 30.300 -0.161 0.000 1.160 62 R HN 0.890 nan 8.270 nan 0.000 0.491 63 I N 1.839 122.165 120.570 -0.407 0.000 2.567 63 I HA -0.210 3.960 4.170 0.000 0.000 0.257 63 I C 0.845 176.886 176.117 -0.127 0.000 1.184 63 I CA 1.762 62.897 61.300 -0.275 0.000 1.451 63 I CB 0.138 38.110 38.000 -0.046 0.000 1.089 63 I HN 0.583 nan 8.210 nan 0.000 0.441 64 D N 0.152 120.489 120.400 -0.105 0.000 2.349 64 D HA 0.002 4.642 4.640 0.000 0.000 0.215 64 D C 0.955 177.218 176.300 -0.062 0.000 1.016 64 D CA 0.206 54.172 54.000 -0.056 0.000 0.870 64 D CB 0.020 40.793 40.800 -0.045 0.000 0.917 64 D HN 0.325 nan 8.370 nan 0.000 0.524 65 R N 0.815 121.258 120.500 -0.094 0.000 2.474 65 R HA 0.428 4.768 4.340 0.000 0.000 0.295 65 R C -1.264 174.999 176.300 -0.063 0.000 0.980 65 R CA -0.350 55.700 56.100 -0.085 0.000 0.934 65 R CB 1.376 31.619 30.300 -0.096 0.000 1.101 65 R HN -0.295 nan 8.270 nan 0.000 0.469 66 V N 5.213 125.080 119.914 -0.077 0.000 2.409 66 V HA 0.397 4.517 4.120 0.000 0.000 0.290 66 V C -0.235 175.784 176.094 -0.125 0.000 1.017 66 V CA -0.821 61.434 62.300 -0.076 0.000 0.841 66 V CB 1.450 33.181 31.823 -0.152 0.000 1.003 66 V HN 0.803 nan 8.190 nan 0.000 0.426 67 R N 4.406 124.837 120.500 -0.115 0.000 2.390 67 R HA 0.624 4.964 4.340 0.000 0.000 0.291 67 R C -0.937 175.188 176.300 -0.290 0.000 1.070 67 R CA -0.364 55.575 56.100 -0.268 0.000 1.014 67 R CB 1.002 31.102 30.300 -0.332 0.000 1.007 67 R HN 0.574 nan 8.270 nan 0.000 0.466 68 L N 4.611 125.613 121.223 -0.369 0.000 2.298 68 L HA 0.402 4.742 4.340 0.000 0.000 0.284 68 L C -0.862 175.810 176.870 -0.330 0.000 1.013 68 L CA -0.552 54.145 54.840 -0.240 0.000 0.824 68 L CB 0.802 42.759 42.059 -0.170 0.000 1.221 68 L HN 0.452 nan 8.230 nan 0.000 0.418 69 F N 3.418 123.363 119.950 -0.008 0.000 2.391 69 F HA 0.419 4.946 4.527 0.000 0.000 0.359 69 F C 0.438 176.236 175.800 -0.003 0.000 1.122 69 F CA -0.729 57.270 58.000 -0.002 0.000 1.120 69 F CB 1.489 40.493 39.000 0.007 0.000 1.142 69 F HN 0.141 nan 8.300 nan 0.000 0.483 70 V N 0.176 120.169 119.914 0.131 0.000 2.667 70 V HA 0.633 4.753 4.120 0.000 0.000 0.308 70 V C -0.427 175.714 176.094 0.077 0.000 1.048 70 V CA -1.064 61.281 62.300 0.075 0.000 0.928 70 V CB 1.603 33.438 31.823 0.021 0.000 1.004 70 V HN 0.642 nan 8.190 nan 0.000 0.444 71 D N 3.166 123.599 120.400 0.055 0.000 2.414 71 D HA 0.148 4.788 4.640 0.000 0.000 0.259 71 D C 1.206 177.523 176.300 0.029 0.000 1.269 71 D CA -0.266 53.759 54.000 0.041 0.000 1.028 71 D CB 0.460 41.280 40.800 0.033 0.000 1.093 71 D HN 0.734 nan 8.370 nan 0.000 0.545 72 R N -0.510 120.003 120.500 0.023 0.000 2.280 72 R HA 0.032 4.372 4.340 0.000 0.000 0.207 72 R C 1.312 177.619 176.300 0.011 0.000 1.043 72 R CA 0.729 56.839 56.100 0.016 0.000 1.006 72 R CB -0.644 29.665 30.300 0.014 0.000 0.885 72 R HN 0.426 nan 8.270 nan 0.000 0.467 73 L N 0.554 121.784 121.223 0.012 0.000 2.592 73 L HA 0.137 4.477 4.340 0.000 0.000 0.227 73 L C -0.159 176.714 176.870 0.005 0.000 1.127 73 L CA 0.076 54.921 54.840 0.008 0.000 0.884 73 L CB -0.151 41.913 42.059 0.008 0.000 1.065 73 L HN 0.146 nan 8.230 nan 0.000 0.457 74 D N 0.325 120.729 120.400 0.006 0.000 2.947 74 D HA -0.148 4.492 4.640 0.000 0.000 0.224 74 D C -0.254 176.047 176.300 0.001 0.000 1.132 74 D CA 0.532 54.532 54.000 0.001 0.000 0.801 74 D CB -0.796 40.000 40.800 -0.007 0.000 1.097 74 D HN 0.251 nan 8.370 nan 0.000 0.431 75 N N 0.315 119.021 118.700 0.010 0.000 2.466 75 N HA 0.318 5.058 4.740 0.000 0.000 0.294 75 N C 0.514 176.039 175.510 0.025 0.000 1.129 75 N CA -0.524 52.533 53.050 0.013 0.000 0.931 75 N CB 0.820 39.316 38.487 0.015 0.000 1.193 75 N HN 0.037 nan 8.380 nan 0.000 0.500 76 I N 1.314 121.899 120.570 0.026 0.000 2.598 76 I HA 0.023 4.194 4.170 0.000 0.000 0.284 76 I C 1.243 177.396 176.117 0.061 0.000 1.140 76 I CA 0.165 61.492 61.300 0.046 0.000 1.420 76 I CB 0.216 38.240 38.000 0.039 0.000 1.387 76 I HN 0.610 nan 8.210 nan 0.000 0.553 77 A N 6.165 129.037 122.820 0.086 0.000 2.382 77 A HA 0.270 4.590 4.320 0.000 0.000 0.228 77 A C 0.684 178.310 177.584 0.070 0.000 1.217 77 A CA 0.094 52.174 52.037 0.072 0.000 0.923 77 A CB 0.353 19.395 19.000 0.070 0.000 0.979 77 A HN 0.754 nan 8.150 nan 0.000 0.515 78 Q N -0.939 118.924 119.800 0.105 0.000 2.416 78 Q HA 0.468 4.808 4.340 0.000 0.000 0.281 78 Q C -1.327 174.751 176.000 0.129 0.000 1.067 78 Q CA -0.739 55.117 55.803 0.090 0.000 0.809 78 Q CB 2.968 31.737 28.738 0.051 0.000 1.418 78 Q HN 0.065 nan 8.270 nan 0.000 0.411 79 V N 3.586 123.568 119.914 0.113 0.000 2.458 79 V HA 0.082 4.202 4.120 0.000 0.000 0.287 79 V C -2.143 174.073 176.094 0.202 0.000 1.009 79 V CA -0.712 61.675 62.300 0.145 0.000 1.091 79 V CB -0.119 31.774 31.823 0.116 0.000 0.960 79 V HN 0.622 nan 8.190 nan 0.000 0.476 80 P HA 0.327 nan 4.420 nan 0.000 0.271 80 P C -0.516 177.030 177.300 0.411 0.000 1.216 80 P CA -0.177 63.083 63.100 0.268 0.000 0.771 80 P CB 0.463 32.257 31.700 0.158 0.000 0.864 81 R N 0.855 121.563 120.500 0.346 0.000 2.740 81 R HA 0.622 4.962 4.340 0.000 0.000 0.273 81 R C -0.869 175.620 176.300 0.316 0.000 0.998 81 R CA -1.241 55.073 56.100 0.356 0.000 0.900 81 R CB 0.825 31.258 30.300 0.221 0.000 1.223 81 R HN 0.214 nan 8.270 nan 0.000 0.466 82 V N -0.175 119.932 119.914 0.321 0.000 2.740 82 V HA 0.738 4.858 4.120 0.000 0.000 0.303 82 V C 0.557 176.700 176.094 0.082 0.000 1.054 82 V CA 1.051 63.463 62.300 0.187 0.000 1.106 82 V CB 0.123 32.048 31.823 0.170 0.000 0.957 82 V HN 1.228 nan 8.190 nan 0.000 0.486 83 G N 0.000 108.745 108.800 -0.091 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 44.934 45.100 -0.277 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925