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 1ypb_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KGVAAAKKVI LQDKPEAQII VLPVGTIVTM EYRIDRVRLF DATA SEQUENCE VDKLDNIAQV 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 0.000 176.262 176.300 -0.063 0.000 1.140 20 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 20 M CB 0.000 32.610 32.600 0.016 0.000 1.302 21 K N 2.651 122.990 120.400 -0.101 0.000 2.298 21 K HA 0.470 4.777 4.320 -0.021 0.000 0.280 21 K C 0.417 176.776 176.600 -0.400 0.000 1.032 21 K CA 0.722 56.851 56.287 -0.263 0.000 0.958 21 K CB 0.842 33.159 32.500 -0.306 0.000 0.978 21 K HN 0.713 nan 8.250 nan 0.000 0.472 22 T N 0.289 114.556 114.554 -0.479 0.000 3.209 22 T HA 0.148 4.485 4.350 -0.021 0.000 0.295 22 T C -0.681 173.711 174.700 -0.513 0.000 0.977 22 T CA -0.555 61.293 62.100 -0.419 0.000 0.922 22 T CB -0.206 68.608 68.868 -0.090 0.000 1.152 22 T HN 0.732 nan 8.240 nan 0.000 0.527 23 E N 0.091 119.812 120.200 -0.799 0.000 2.343 23 E HA 0.452 4.789 4.350 -0.021 0.000 0.278 23 E C -1.500 174.776 176.600 -0.540 0.000 0.910 23 E CA -1.219 54.938 56.400 -0.404 0.000 0.757 23 E CB 1.124 30.730 29.700 -0.156 0.000 1.218 23 E HN 0.294 nan 8.360 nan 0.000 0.435 24 W N 3.199 124.517 121.300 0.030 0.000 1.759 24 W HA 0.216 4.863 4.660 -0.022 0.000 0.291 24 W C -2.194 174.341 176.519 0.026 0.000 0.855 24 W CA -1.758 55.601 57.345 0.024 0.000 2.167 24 W CB 1.180 30.651 29.460 0.019 0.000 2.351 24 W HN 0.584 nan 8.180 nan 0.000 0.423 25 P HA -0.254 nan 4.420 nan 0.000 0.219 25 P C 1.466 178.826 177.300 0.100 0.000 1.146 25 P CA 1.917 65.078 63.100 0.101 0.000 0.808 25 P CB 0.151 31.880 31.700 0.048 0.000 0.779 26 E N 0.598 120.864 120.200 0.111 0.000 2.409 26 E HA -0.118 4.219 4.350 -0.021 0.000 0.198 26 E C 1.694 178.352 176.600 0.097 0.000 1.024 26 E CA 0.716 57.172 56.400 0.094 0.000 0.861 26 E CB -1.058 28.698 29.700 0.093 0.000 0.788 26 E HN 0.364 nan 8.360 nan 0.000 0.521 27 L N 1.153 122.450 121.223 0.123 0.000 2.607 27 L HA 0.162 4.490 4.340 -0.021 0.000 0.228 27 L C 0.488 177.401 176.870 0.071 0.000 1.123 27 L CA -0.339 54.554 54.840 0.089 0.000 0.890 27 L CB 0.525 42.638 42.059 0.090 0.000 1.103 27 L HN -0.147 nan 8.230 nan 0.000 0.468 28 V N 1.302 121.262 119.914 0.076 0.000 2.599 28 V HA 0.198 4.306 4.120 -0.021 0.000 0.300 28 V C 1.389 177.511 176.094 0.046 0.000 1.034 28 V CA 1.214 63.552 62.300 0.064 0.000 1.115 28 V CB 0.480 32.340 31.823 0.061 0.000 0.934 28 V HN 0.652 nan 8.190 nan 0.000 0.485 29 G N 3.808 112.633 108.800 0.041 0.000 2.195 29 G HA2 -0.185 3.763 3.960 -0.021 0.000 0.246 29 G HA3 -0.185 3.763 3.960 -0.021 0.000 0.246 29 G C 0.265 175.179 174.900 0.023 0.000 0.984 29 G CA -0.154 44.964 45.100 0.030 0.000 0.633 29 G HN 0.529 nan 8.290 nan 0.000 0.525 30 K N 1.011 121.425 120.400 0.023 0.000 2.098 30 K HA 0.585 4.892 4.320 -0.021 0.000 0.257 30 K C 1.049 177.651 176.600 0.005 0.000 0.999 30 K CA 0.154 56.448 56.287 0.012 0.000 0.924 30 K CB 0.914 33.419 32.500 0.009 0.000 1.028 30 K HN 0.337 nan 8.250 nan 0.000 0.466 31 G N -0.178 108.620 108.800 -0.003 0.000 2.599 31 G HA2 0.236 4.183 3.960 -0.021 0.000 0.264 31 G HA3 0.236 4.183 3.960 -0.021 0.000 0.264 31 G C 1.131 176.019 174.900 -0.021 0.000 1.200 31 G CA -0.677 44.418 45.100 -0.009 0.000 0.896 31 G HN 0.228 nan 8.290 nan 0.000 0.536 32 V N 1.546 121.443 119.914 -0.027 0.000 2.295 32 V HA -0.228 3.879 4.120 -0.021 0.000 0.246 32 V C 3.295 179.358 176.094 -0.052 0.000 1.049 32 V CA 2.544 64.818 62.300 -0.044 0.000 1.024 32 V CB -1.240 30.556 31.823 -0.046 0.000 0.648 32 V HN 0.846 nan 8.190 nan 0.000 0.447 33 A N 0.259 123.054 122.820 -0.041 0.000 1.892 33 A HA -0.213 4.094 4.320 -0.021 0.000 0.218 33 A C 2.450 180.006 177.584 -0.046 0.000 1.188 33 A CA 2.613 54.624 52.037 -0.042 0.000 0.631 33 A CB -0.977 18.005 19.000 -0.031 0.000 0.822 33 A HN 0.616 nan 8.150 nan 0.000 0.447 34 A N -0.392 122.405 122.820 -0.038 0.000 1.902 34 A HA 0.159 4.466 4.320 -0.021 0.000 0.217 34 A C 2.535 180.087 177.584 -0.053 0.000 1.181 34 A CA 2.255 54.270 52.037 -0.036 0.000 0.623 34 A CB -1.075 17.912 19.000 -0.020 0.000 0.818 34 A HN 1.124 nan 8.150 nan 0.000 0.443 35 A N -0.114 122.668 122.820 -0.063 0.000 1.877 35 A HA -0.165 4.142 4.320 -0.021 0.000 0.216 35 A C 2.108 179.596 177.584 -0.160 0.000 1.186 35 A CA 1.785 53.763 52.037 -0.099 0.000 0.620 35 A CB -0.469 18.479 19.000 -0.087 0.000 0.822 35 A HN 0.536 nan 8.150 nan 0.000 0.443 36 K N -0.520 119.797 120.400 -0.139 0.000 2.103 36 K HA -0.166 4.142 4.320 -0.021 0.000 0.207 36 K C 2.126 178.638 176.600 -0.147 0.000 1.048 36 K CA 1.300 57.492 56.287 -0.157 0.000 0.930 36 K CB -0.139 32.291 32.500 -0.117 0.000 0.716 36 K HN 0.175 nan 8.250 nan 0.000 0.444 37 K N 1.271 121.608 120.400 -0.106 0.000 2.063 37 K HA -0.115 4.192 4.320 -0.021 0.000 0.208 37 K C 1.981 178.528 176.600 -0.088 0.000 1.048 37 K CA 1.173 57.412 56.287 -0.080 0.000 0.928 37 K CB -0.328 32.141 32.500 -0.052 0.000 0.713 37 K HN -0.023 nan 8.250 nan 0.000 0.442 38 V N 1.006 120.854 119.914 -0.110 0.000 2.346 38 V HA -0.170 3.938 4.120 -0.021 0.000 0.244 38 V C 2.403 178.378 176.094 -0.200 0.000 1.037 38 V CA 1.285 63.526 62.300 -0.099 0.000 1.029 38 V CB -0.282 31.505 31.823 -0.060 0.000 0.663 38 V HN 0.174 nan 8.190 nan 0.000 0.454 39 I N -0.093 120.235 120.570 -0.402 0.000 2.208 39 I HA -0.273 3.885 4.170 -0.021 0.000 0.245 39 I C 2.222 178.152 176.117 -0.313 0.000 1.097 39 I CA 1.702 62.604 61.300 -0.663 0.000 1.363 39 I CB -0.305 37.181 38.000 -0.857 0.000 1.051 39 I HN 0.243 nan 8.210 nan 0.000 0.413 40 L N -0.010 121.091 121.223 -0.204 0.000 2.362 40 L HA -0.166 4.162 4.340 -0.021 0.000 0.219 40 L C 2.524 179.364 176.870 -0.050 0.000 1.134 40 L CA 0.644 55.417 54.840 -0.110 0.000 0.807 40 L CB -0.477 41.524 42.059 -0.096 0.000 0.927 40 L HN 0.357 nan 8.230 nan 0.000 0.447 41 Q N -0.272 119.507 119.800 -0.036 0.000 2.096 41 Q HA -0.134 4.193 4.340 -0.021 0.000 0.197 41 Q C 1.545 177.577 176.000 0.054 0.000 0.964 41 Q CA 1.167 56.976 55.803 0.011 0.000 0.838 41 Q CB 0.041 28.791 28.738 0.020 0.000 0.906 41 Q HN 0.505 nan 8.270 nan 0.000 0.444 42 D N 0.510 120.969 120.400 0.098 0.000 2.162 42 D HA -0.047 4.580 4.640 -0.021 0.000 0.203 42 D C 0.626 177.030 176.300 0.173 0.000 0.967 42 D CA 0.958 55.080 54.000 0.203 0.000 0.840 42 D CB 0.300 41.386 40.800 0.476 0.000 0.972 42 D HN 0.009 nan 8.370 nan 0.000 0.482 43 K N 0.718 121.186 120.400 0.113 0.000 2.827 43 K HA 0.164 4.471 4.320 -0.021 0.000 0.186 43 K C -2.165 174.442 176.600 0.012 0.000 1.093 43 K CA -1.461 54.877 56.287 0.085 0.000 0.993 43 K CB 1.914 34.501 32.500 0.146 0.000 1.199 43 K HN -0.257 nan 8.250 nan 0.000 0.598 44 P HA -0.183 nan 4.420 nan 0.000 0.217 44 P C -0.261 177.030 177.300 -0.016 0.000 1.148 44 P CA 1.314 64.409 63.100 -0.008 0.000 0.828 44 P CB 0.254 31.955 31.700 0.002 0.000 0.783 45 E N -0.719 119.477 120.200 -0.006 0.000 2.499 45 E HA 0.381 4.719 4.350 -0.021 0.000 0.207 45 E C 0.223 176.810 176.600 -0.021 0.000 1.034 45 E CA -0.578 55.813 56.400 -0.014 0.000 1.098 45 E CB 0.187 29.884 29.700 -0.005 0.000 1.148 45 E HN 0.141 nan 8.360 nan 0.000 0.447 46 A N 1.672 124.472 122.820 -0.034 0.000 2.462 46 A HA 0.088 4.396 4.320 -0.021 0.000 0.243 46 A C 0.237 177.783 177.584 -0.062 0.000 1.076 46 A CA -0.179 51.830 52.037 -0.048 0.000 0.773 46 A CB 0.371 19.320 19.000 -0.085 0.000 1.010 46 A HN 0.156 nan 8.150 nan 0.000 0.493 47 Q N 2.312 122.076 119.800 -0.061 0.000 2.406 47 Q HA 0.495 4.822 4.340 -0.021 0.000 0.242 47 Q C -1.166 174.783 176.000 -0.086 0.000 1.036 47 Q CA 0.334 56.098 55.803 -0.066 0.000 0.904 47 Q CB -0.049 28.654 28.738 -0.058 0.000 1.244 47 Q HN 0.548 nan 8.270 nan 0.000 0.478 48 I N 5.725 126.237 120.570 -0.097 0.000 2.321 48 I HA 0.382 4.539 4.170 -0.021 0.000 0.291 48 I C -0.192 175.855 176.117 -0.116 0.000 0.998 48 I CA -0.678 60.550 61.300 -0.120 0.000 1.227 48 I CB 0.914 38.832 38.000 -0.136 0.000 1.368 48 I HN 0.576 nan 8.210 nan 0.000 0.466 49 I N 6.503 126.989 120.570 -0.139 0.000 2.530 49 I HA 0.419 4.577 4.170 -0.021 0.000 0.297 49 I C -0.530 175.470 176.117 -0.196 0.000 1.011 49 I CA -0.895 60.316 61.300 -0.147 0.000 1.107 49 I CB 2.350 40.265 38.000 -0.142 0.000 1.285 49 I HN 0.177 nan 8.210 nan 0.000 0.436 50 V N 7.004 126.819 119.914 -0.165 0.000 2.417 50 V HA 0.566 4.673 4.120 -0.021 0.000 0.291 50 V C -0.225 175.772 176.094 -0.162 0.000 1.024 50 V CA -0.485 61.714 62.300 -0.169 0.000 0.861 50 V CB 1.616 33.375 31.823 -0.107 0.000 0.985 50 V HN 0.466 nan 8.190 nan 0.000 0.436 51 L N 5.803 126.903 121.223 -0.206 0.000 2.434 51 L HA 0.568 4.895 4.340 -0.021 0.000 0.260 51 L C -2.686 174.195 176.870 0.019 0.000 0.983 51 L CA -1.994 52.781 54.840 -0.109 0.000 0.820 51 L CB 3.352 45.314 42.059 -0.162 0.000 1.361 51 L HN 0.394 nan 8.230 nan 0.000 0.410 52 P HA 0.013 nan 4.420 nan 0.000 0.268 52 P C -0.242 177.195 177.300 0.229 0.000 1.204 52 P CA 0.014 63.182 63.100 0.113 0.000 0.768 52 P CB 0.936 32.678 31.700 0.072 0.000 0.842 53 V N 3.458 123.500 119.914 0.214 0.000 2.788 53 V HA 0.265 4.372 4.120 -0.021 0.000 0.307 53 V C 1.514 177.655 176.094 0.078 0.000 1.069 53 V CA 2.137 64.553 62.300 0.192 0.000 1.173 53 V CB -0.274 31.619 31.823 0.117 0.000 0.925 53 V HN 1.013 nan 8.190 nan 0.000 0.492 54 G N 3.633 112.418 108.800 -0.024 0.000 2.213 54 G HA2 -0.228 3.719 3.960 -0.021 0.000 0.236 54 G HA3 -0.228 3.719 3.960 -0.021 0.000 0.236 54 G C 0.354 175.260 174.900 0.009 0.000 0.991 54 G CA 0.169 45.250 45.100 -0.030 0.000 0.629 54 G HN 1.049 nan 8.290 nan 0.000 0.517 55 T N 3.192 117.800 114.554 0.091 0.000 2.902 55 T HA 0.414 4.752 4.350 -0.021 0.000 0.301 55 T C 0.950 175.706 174.700 0.092 0.000 1.012 55 T CA 0.071 62.246 62.100 0.124 0.000 1.151 55 T CB 0.841 69.837 68.868 0.212 0.000 0.946 55 T HN 0.238 nan 8.240 nan 0.000 0.542 56 I N 5.227 125.833 120.570 0.061 0.000 2.517 56 I HA 0.181 4.339 4.170 -0.021 0.000 0.285 56 I C 0.740 176.901 176.117 0.074 0.000 1.106 56 I CA -0.174 61.153 61.300 0.044 0.000 1.402 56 I CB -0.464 37.553 38.000 0.027 0.000 1.399 56 I HN 0.393 nan 8.210 nan 0.000 0.535 57 V N 3.276 123.238 119.914 0.081 0.000 3.113 57 V HA 0.814 4.921 4.120 -0.021 0.000 0.316 57 V C 0.314 176.449 176.094 0.070 0.000 1.125 57 V CA -0.754 61.606 62.300 0.102 0.000 1.026 57 V CB 1.560 33.492 31.823 0.182 0.000 1.080 57 V HN 0.812 nan 8.190 nan 0.000 0.444 58 T N -2.230 112.364 114.554 0.066 0.000 2.824 58 T HA 0.570 4.907 4.350 -0.021 0.000 0.277 58 T C 0.919 175.658 174.700 0.064 0.000 0.975 58 T CA 0.214 62.346 62.100 0.053 0.000 0.966 58 T CB 1.399 70.293 68.868 0.044 0.000 1.054 58 T HN 1.637 nan 8.240 nan 0.000 0.533 59 M N -0.565 119.071 119.600 0.059 0.000 2.561 59 M HA 0.313 4.780 4.480 -0.021 0.000 0.238 59 M C 0.640 176.996 176.300 0.094 0.000 1.131 59 M CA 0.413 55.757 55.300 0.073 0.000 1.046 59 M CB -1.469 31.164 32.600 0.055 0.000 1.532 59 M HN 0.917 nan 8.290 nan 0.000 0.497 60 E N -0.150 120.099 120.200 0.082 0.000 2.442 60 E HA 0.255 4.593 4.350 -0.021 0.000 0.262 60 E C -0.774 175.905 176.600 0.131 0.000 1.004 60 E CA -0.145 56.311 56.400 0.094 0.000 0.928 60 E CB -0.171 29.564 29.700 0.059 0.000 0.937 60 E HN 0.625 nan 8.360 nan 0.000 0.446 61 Y N 2.340 122.657 120.300 0.029 0.000 2.335 61 Y HA 0.343 4.896 4.550 0.004 0.000 0.339 61 Y C -0.554 175.364 175.900 0.030 0.000 0.987 61 Y CA -0.858 57.262 58.100 0.032 0.000 1.140 61 Y CB 0.957 39.434 38.460 0.028 0.000 1.173 61 Y HN 0.374 nan 8.280 nan 0.000 0.486 62 R N 7.828 128.043 120.500 -0.475 0.000 2.358 62 R HA 0.229 4.557 4.340 -0.021 0.000 0.309 62 R C 0.770 176.776 176.300 -0.490 0.000 1.026 62 R CA -0.369 55.535 56.100 -0.325 0.000 0.909 62 R CB 1.261 31.463 30.300 -0.163 0.000 1.153 62 R HN 1.013 nan 8.270 nan 0.000 0.515 63 I N 2.304 122.648 120.570 -0.378 0.000 2.567 63 I HA -0.279 3.878 4.170 -0.021 0.000 0.257 63 I C 1.598 177.656 176.117 -0.099 0.000 1.184 63 I CA 1.655 62.827 61.300 -0.213 0.000 1.451 63 I CB 0.233 38.255 38.000 0.038 0.000 1.089 63 I HN 0.568 nan 8.210 nan 0.000 0.441 64 D N 0.157 120.504 120.400 -0.089 0.000 2.289 64 D HA -0.154 4.474 4.640 -0.021 0.000 0.207 64 D C 1.283 177.549 176.300 -0.056 0.000 0.966 64 D CA 0.076 54.047 54.000 -0.048 0.000 0.868 64 D CB -0.073 40.702 40.800 -0.041 0.000 0.943 64 D HN 0.285 nan 8.370 nan 0.000 0.514 65 R N 0.496 120.941 120.500 -0.091 0.000 2.457 65 R HA 0.448 4.776 4.340 -0.021 0.000 0.284 65 R C -1.370 174.896 176.300 -0.056 0.000 1.024 65 R CA -0.503 55.547 56.100 -0.083 0.000 1.025 65 R CB 1.630 31.870 30.300 -0.100 0.000 1.063 65 R HN -0.160 nan 8.270 nan 0.000 0.493 66 V N 5.145 125.024 119.914 -0.059 0.000 2.462 66 V HA 0.362 4.469 4.120 -0.021 0.000 0.288 66 V C -0.400 175.633 176.094 -0.100 0.000 1.020 66 V CA -0.774 61.503 62.300 -0.038 0.000 0.857 66 V CB 1.444 33.223 31.823 -0.073 0.000 1.013 66 V HN 0.801 nan 8.190 nan 0.000 0.431 67 R N 4.562 125.000 120.500 -0.104 0.000 2.308 67 R HA 0.636 4.963 4.340 -0.021 0.000 0.305 67 R C -0.951 175.157 176.300 -0.320 0.000 1.053 67 R CA -0.432 55.497 56.100 -0.285 0.000 0.957 67 R CB 1.185 31.222 30.300 -0.437 0.000 1.022 67 R HN 0.563 nan 8.270 nan 0.000 0.461 68 L N 4.673 125.666 121.223 -0.384 0.000 2.276 68 L HA 0.394 4.721 4.340 -0.021 0.000 0.286 68 L C -0.787 175.885 176.870 -0.329 0.000 1.024 68 L CA -0.546 54.151 54.840 -0.239 0.000 0.826 68 L CB 0.651 42.623 42.059 -0.146 0.000 1.211 68 L HN 0.442 nan 8.230 nan 0.000 0.422 69 F N 3.529 123.483 119.950 0.007 0.000 2.404 69 F HA 0.406 4.919 4.527 -0.025 0.000 0.358 69 F C 0.487 176.290 175.800 0.006 0.000 1.120 69 F CA -0.703 57.302 58.000 0.008 0.000 1.144 69 F CB 1.370 40.379 39.000 0.015 0.000 1.133 69 F HN 0.172 nan 8.300 nan 0.000 0.495 70 V N 0.123 120.121 119.914 0.139 0.000 2.769 70 V HA 0.705 4.813 4.120 -0.021 0.000 0.312 70 V C -0.520 175.621 176.094 0.078 0.000 1.058 70 V CA -0.984 61.364 62.300 0.081 0.000 0.952 70 V CB 1.782 33.623 31.823 0.029 0.000 1.019 70 V HN 0.620 nan 8.190 nan 0.000 0.445 71 D N 2.152 122.586 120.400 0.055 0.000 2.478 71 D HA 0.308 4.936 4.640 -0.021 0.000 0.269 71 D C 0.656 176.974 176.300 0.030 0.000 1.232 71 D CA -0.674 53.351 54.000 0.043 0.000 1.059 71 D CB 0.552 41.373 40.800 0.035 0.000 1.104 71 D HN 0.372 nan 8.370 nan 0.000 0.566 72 K N -0.550 119.864 120.400 0.024 0.000 2.515 72 K HA 0.070 4.377 4.320 -0.021 0.000 0.196 72 K C 1.304 177.911 176.600 0.013 0.000 1.038 72 K CA 0.389 56.686 56.287 0.017 0.000 0.967 72 K CB -0.340 32.169 32.500 0.015 0.000 0.780 72 K HN 0.474 nan 8.250 nan 0.000 0.483 73 L N 0.102 121.333 121.223 0.014 0.000 2.628 73 L HA 0.052 4.380 4.340 -0.021 0.000 0.229 73 L C -0.198 176.677 176.870 0.008 0.000 1.137 73 L CA -0.124 54.722 54.840 0.010 0.000 0.909 73 L CB -0.146 41.919 42.059 0.010 0.000 1.137 73 L HN 0.107 nan 8.230 nan 0.000 0.470 74 D N 0.588 120.994 120.400 0.010 0.000 2.907 74 D HA -0.173 4.454 4.640 -0.021 0.000 0.226 74 D C -0.214 176.090 176.300 0.007 0.000 1.141 74 D CA 0.506 54.509 54.000 0.006 0.000 0.779 74 D CB -0.599 40.200 40.800 -0.001 0.000 1.095 74 D HN 0.240 nan 8.370 nan 0.000 0.430 75 N N 0.390 119.099 118.700 0.015 0.000 2.417 75 N HA 0.303 5.031 4.740 -0.021 0.000 0.300 75 N C 0.357 175.885 175.510 0.031 0.000 1.102 75 N CA -0.623 52.437 53.050 0.018 0.000 0.886 75 N CB 0.856 39.354 38.487 0.018 0.000 1.203 75 N HN 0.026 nan 8.380 nan 0.000 0.496 76 I N 1.600 122.189 120.570 0.032 0.000 2.662 76 I HA -0.055 4.103 4.170 -0.021 0.000 0.285 76 I C 1.398 177.555 176.117 0.068 0.000 1.161 76 I CA 0.290 61.622 61.300 0.053 0.000 1.415 76 I CB -0.410 37.620 38.000 0.049 0.000 1.385 76 I HN 0.599 nan 8.210 nan 0.000 0.552 77 A N 6.695 129.570 122.820 0.092 0.000 2.252 77 A HA 0.182 4.490 4.320 -0.021 0.000 0.213 77 A C 0.789 178.420 177.584 0.078 0.000 1.188 77 A CA 0.249 52.333 52.037 0.078 0.000 0.863 77 A CB 0.281 19.326 19.000 0.075 0.000 0.893 77 A HN 0.769 nan 8.150 nan 0.000 0.495 78 Q N -1.066 118.805 119.800 0.118 0.000 2.456 78 Q HA 0.458 4.785 4.340 -0.021 0.000 0.284 78 Q C -1.300 174.783 176.000 0.139 0.000 1.061 78 Q CA -0.945 54.919 55.803 0.100 0.000 0.799 78 Q CB 2.663 31.439 28.738 0.063 0.000 1.445 78 Q HN 0.023 nan 8.270 nan 0.000 0.411 79 V N 3.240 123.224 119.914 0.116 0.000 2.458 79 V HA 0.050 4.157 4.120 -0.021 0.000 0.287 79 V C -2.113 174.102 176.094 0.201 0.000 1.009 79 V CA -0.619 61.766 62.300 0.141 0.000 1.091 79 V CB -0.342 31.541 31.823 0.100 0.000 0.960 79 V HN 0.584 nan 8.190 nan 0.000 0.476 80 P HA 0.542 nan 4.420 nan 0.000 0.271 80 P C -0.172 177.359 177.300 0.384 0.000 1.216 80 P CA 0.263 63.531 63.100 0.280 0.000 0.771 80 P CB 0.525 32.363 31.700 0.230 0.000 0.864 81 R N 1.374 122.077 120.500 0.338 0.000 2.710 81 R HA 0.556 4.883 4.340 -0.021 0.000 0.270 81 R C -0.967 175.505 176.300 0.286 0.000 1.021 81 R CA -0.695 55.596 56.100 0.318 0.000 0.889 81 R CB 0.258 30.673 30.300 0.191 0.000 1.243 81 R HN 0.315 nan 8.270 nan 0.000 0.464 82 V N 1.465 121.542 119.914 0.273 0.000 2.655 82 V HA 0.701 4.809 4.120 -0.021 0.000 0.300 82 V C 1.301 177.422 176.094 0.045 0.000 1.044 82 V CA 1.269 63.665 62.300 0.160 0.000 1.095 82 V CB 0.784 32.705 31.823 0.162 0.000 0.952 82 V HN 1.754 nan 8.190 nan 0.000 0.485 83 G N 0.000 108.699 108.800 -0.168 0.000 5.446 83 G HA2 0.000 3.947 3.960 -0.021 0.000 0.244 83 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 83 G CA 0.000 44.885 45.100 -0.358 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925