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 1y3f_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPAAQII VLPVGTIVTM EYRIDRVRLA 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 0.000 176.239 176.300 -0.102 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 2.116 122.435 120.400 -0.135 0.000 2.338 21 K HA 0.627 4.947 4.320 0.000 0.000 0.290 21 K C 0.804 177.136 176.600 -0.446 0.000 1.069 21 K CA 0.980 57.082 56.287 -0.309 0.000 0.941 21 K CB 0.252 32.576 32.500 -0.293 0.000 1.023 21 K HN 1.261 nan 8.250 nan 0.000 0.477 22 T N 0.332 114.592 114.554 -0.489 0.000 3.043 22 T HA 0.268 4.618 4.350 0.000 0.000 0.272 22 T C -0.387 174.035 174.700 -0.463 0.000 0.990 22 T CA -0.450 61.411 62.100 -0.399 0.000 0.897 22 T CB -0.158 68.648 68.868 -0.103 0.000 1.111 22 T HN 0.592 nan 8.240 nan 0.000 0.529 23 E N 0.118 119.895 120.200 -0.705 0.000 2.356 23 E HA 0.362 4.712 4.350 0.000 0.000 0.275 23 E C -1.481 174.844 176.600 -0.457 0.000 0.904 23 E CA -0.999 55.209 56.400 -0.320 0.000 0.757 23 E CB 1.612 31.247 29.700 -0.109 0.000 1.232 23 E HN 0.280 nan 8.360 nan 0.000 0.442 24 W N 2.710 124.015 121.300 0.009 0.000 1.759 24 W HA 0.193 4.853 4.660 -0.000 0.000 0.291 24 W C -2.186 174.336 176.519 0.006 0.000 0.855 24 W CA -1.475 55.873 57.345 0.006 0.000 2.167 24 W CB 1.024 30.486 29.460 0.004 0.000 2.351 24 W HN 0.503 nan 8.180 nan 0.000 0.423 25 P HA -0.233 nan 4.420 nan 0.000 0.222 25 P C 1.437 178.791 177.300 0.090 0.000 1.147 25 P CA 1.786 64.941 63.100 0.092 0.000 0.790 25 P CB 0.147 31.873 31.700 0.042 0.000 0.780 26 E N 0.559 120.820 120.200 0.102 0.000 2.418 26 E HA -0.094 4.256 4.350 0.000 0.000 0.197 26 E C 1.780 178.435 176.600 0.091 0.000 1.026 26 E CA 0.591 57.042 56.400 0.085 0.000 0.862 26 E CB -0.997 28.753 29.700 0.083 0.000 0.799 26 E HN 0.337 nan 8.360 nan 0.000 0.518 27 L N 1.144 122.440 121.223 0.122 0.000 2.558 27 L HA 0.110 4.450 4.340 0.000 0.000 0.225 27 L C 0.696 177.597 176.870 0.052 0.000 1.128 27 L CA -0.196 54.692 54.840 0.081 0.000 0.868 27 L CB 0.335 42.440 42.059 0.076 0.000 1.006 27 L HN -0.119 nan 8.230 nan 0.000 0.454 28 V N 1.109 121.057 119.914 0.058 0.000 2.599 28 V HA 0.157 4.277 4.120 0.000 0.000 0.300 28 V C 1.405 177.516 176.094 0.028 0.000 1.034 28 V CA 1.211 63.535 62.300 0.040 0.000 1.115 28 V CB 0.451 32.298 31.823 0.041 0.000 0.934 28 V HN 0.639 nan 8.190 nan 0.000 0.485 29 G N 3.723 112.534 108.800 0.019 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 0.318 175.223 174.900 0.010 0.000 0.982 29 G CA 0.035 45.143 45.100 0.013 0.000 0.632 29 G HN 0.549 nan 8.290 nan 0.000 0.529 30 K N 1.337 121.742 120.400 0.010 0.000 2.107 30 K HA 0.545 4.865 4.320 0.000 0.000 0.251 30 K C 1.151 177.747 176.600 -0.005 0.000 1.012 30 K CA 0.242 56.531 56.287 0.003 0.000 0.920 30 K CB 0.984 33.486 32.500 0.004 0.000 1.033 30 K HN 0.666 nan 8.250 nan 0.000 0.478 31 S N -0.639 115.055 115.700 -0.010 0.000 2.573 31 S HA -0.027 4.443 4.470 0.000 0.000 0.277 31 S C 1.336 175.921 174.600 -0.025 0.000 1.346 31 S CA -0.532 57.659 58.200 -0.015 0.000 1.034 31 S CB 0.930 64.121 63.200 -0.015 0.000 0.879 31 S HN 0.406 nan 8.310 nan 0.000 0.528 32 V N 2.059 121.957 119.914 -0.028 0.000 2.469 32 V HA -0.173 3.947 4.120 0.000 0.000 0.251 32 V C 2.241 178.306 176.094 -0.049 0.000 1.064 32 V CA 2.547 64.823 62.300 -0.040 0.000 1.066 32 V CB -1.092 30.710 31.823 -0.035 0.000 0.667 32 V HN 0.975 nan 8.190 nan 0.000 0.461 33 E N 0.108 120.284 120.200 -0.039 0.000 2.051 33 E HA -0.246 4.105 4.350 0.000 0.000 0.192 33 E C 2.199 178.772 176.600 -0.046 0.000 0.991 33 E CA 1.770 58.146 56.400 -0.040 0.000 0.799 33 E CB -0.289 29.394 29.700 -0.029 0.000 0.748 33 E HN 0.782 nan 8.360 nan 0.000 0.449 34 E N 0.167 120.344 120.200 -0.039 0.000 2.072 34 E HA -0.177 4.173 4.350 0.000 0.000 0.191 34 E C 1.989 178.551 176.600 -0.062 0.000 0.985 34 E CA 0.922 57.300 56.400 -0.038 0.000 0.801 34 E CB -0.094 29.593 29.700 -0.022 0.000 0.750 34 E HN 0.252 nan 8.360 nan 0.000 0.452 35 A N 1.371 124.146 122.820 -0.075 0.000 1.908 35 A HA -0.232 4.088 4.320 0.000 0.000 0.218 35 A C 2.029 179.500 177.584 -0.188 0.000 1.181 35 A CA 1.801 53.761 52.037 -0.128 0.000 0.627 35 A CB -0.391 18.541 19.000 -0.114 0.000 0.818 35 A HN 0.154 nan 8.150 nan 0.000 0.445 36 K N -0.404 119.909 120.400 -0.145 0.000 2.057 36 K HA -0.167 4.153 4.320 0.000 0.000 0.207 36 K C 2.239 178.756 176.600 -0.139 0.000 1.049 36 K CA 1.618 57.814 56.287 -0.152 0.000 0.931 36 K CB -0.156 32.282 32.500 -0.104 0.000 0.714 36 K HN 0.537 nan 8.250 nan 0.000 0.440 37 K N 1.092 121.432 120.400 -0.099 0.000 2.026 37 K HA -0.134 4.187 4.320 0.000 0.000 0.208 37 K C 1.979 178.534 176.600 -0.076 0.000 1.048 37 K CA 1.250 57.495 56.287 -0.071 0.000 0.929 37 K CB 0.024 32.497 32.500 -0.045 0.000 0.713 37 K HN -0.073 nan 8.250 nan 0.000 0.439 38 V N 1.567 121.426 119.914 -0.091 0.000 2.307 38 V HA -0.241 3.879 4.120 0.000 0.000 0.245 38 V C 2.307 178.324 176.094 -0.129 0.000 1.045 38 V CA 1.720 63.981 62.300 -0.065 0.000 1.024 38 V CB -0.299 31.500 31.823 -0.041 0.000 0.651 38 V HN 0.319 nan 8.190 nan 0.000 0.449 39 I N -0.425 119.928 120.570 -0.362 0.000 2.286 39 I HA -0.249 3.921 4.170 0.000 0.000 0.248 39 I C 2.183 178.169 176.117 -0.219 0.000 1.115 39 I CA 1.542 62.499 61.300 -0.572 0.000 1.392 39 I CB -0.237 37.238 38.000 -0.874 0.000 1.065 39 I HN 0.252 nan 8.210 nan 0.000 0.418 40 L N -0.198 120.933 121.223 -0.152 0.000 2.291 40 L HA -0.173 4.167 4.340 0.000 0.000 0.214 40 L C 2.489 179.350 176.870 -0.014 0.000 1.120 40 L CA 0.927 55.725 54.840 -0.070 0.000 0.799 40 L CB -0.502 41.517 42.059 -0.067 0.000 0.925 40 L HN 0.313 nan 8.230 nan 0.000 0.446 41 Q N -0.150 119.650 119.800 0.000 0.000 2.079 41 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 41 Q C 1.502 177.549 176.000 0.078 0.000 0.974 41 Q CA 1.390 57.215 55.803 0.036 0.000 0.840 41 Q CB 0.007 28.770 28.738 0.042 0.000 0.898 41 Q HN 0.475 nan 8.270 nan 0.000 0.430 42 D N 0.203 120.686 120.400 0.139 0.000 2.194 42 D HA -0.025 4.615 4.640 0.000 0.000 0.204 42 D C 0.529 176.943 176.300 0.191 0.000 0.964 42 D CA 1.017 55.148 54.000 0.218 0.000 0.846 42 D CB 0.260 41.336 40.800 0.461 0.000 0.962 42 D HN -0.003 nan 8.370 nan 0.000 0.490 43 K N 0.246 120.739 120.400 0.155 0.000 2.895 43 K HA 0.191 4.511 4.320 0.000 0.000 0.191 43 K C -2.382 174.245 176.600 0.046 0.000 1.117 43 K CA -1.281 55.078 56.287 0.121 0.000 0.988 43 K CB 1.786 34.405 32.500 0.198 0.000 1.181 43 K HN -0.276 nan 8.250 nan 0.000 0.598 44 P HA -0.092 nan 4.420 nan 0.000 0.222 44 P C 0.582 177.881 177.300 -0.000 0.000 1.147 44 P CA 0.752 63.857 63.100 0.009 0.000 0.790 44 P CB 0.296 32.004 31.700 0.013 0.000 0.780 45 A N -0.867 121.957 122.820 0.007 0.000 2.278 45 A HA 0.454 4.774 4.320 0.000 0.000 0.212 45 A C 1.100 178.678 177.584 -0.009 0.000 1.213 45 A CA -0.009 52.027 52.037 -0.001 0.000 0.840 45 A CB -1.004 17.999 19.000 0.005 0.000 0.866 45 A HN 0.197 nan 8.150 nan 0.000 0.489 46 A N 0.140 122.951 122.820 -0.015 0.000 2.540 46 A HA 0.334 4.654 4.320 0.000 0.000 0.239 46 A C 0.183 177.739 177.584 -0.046 0.000 1.061 46 A CA 0.159 52.177 52.037 -0.032 0.000 0.758 46 A CB -0.086 18.876 19.000 -0.064 0.000 0.991 46 A HN 0.572 nan 8.150 nan 0.000 0.502 47 Q N 1.452 121.224 119.800 -0.046 0.000 2.421 47 Q HA 0.453 4.793 4.340 0.000 0.000 0.242 47 Q C -0.934 175.030 176.000 -0.059 0.000 1.024 47 Q CA 0.194 55.968 55.803 -0.048 0.000 0.891 47 Q CB 1.104 29.818 28.738 -0.040 0.000 1.222 47 Q HN 0.693 nan 8.270 nan 0.000 0.483 48 I N 3.818 124.348 120.570 -0.067 0.000 2.331 48 I HA 0.310 4.480 4.170 0.000 0.000 0.292 48 I C -0.529 175.552 176.117 -0.060 0.000 0.998 48 I CA -0.680 60.572 61.300 -0.079 0.000 1.267 48 I CB 0.902 38.840 38.000 -0.103 0.000 1.386 48 I HN 0.438 nan 8.210 nan 0.000 0.476 49 I N 6.995 127.532 120.570 -0.054 0.000 2.436 49 I HA 0.296 4.467 4.170 0.000 0.000 0.289 49 I C -0.302 175.791 176.117 -0.039 0.000 1.010 49 I CA -0.526 60.750 61.300 -0.040 0.000 1.098 49 I CB 1.920 39.902 38.000 -0.031 0.000 1.266 49 I HN 0.126 nan 8.210 nan 0.000 0.434 50 V N 7.233 127.126 119.914 -0.035 0.000 2.407 50 V HA 0.531 4.651 4.120 0.000 0.000 0.278 50 V C -0.004 176.078 176.094 -0.021 0.000 1.037 50 V CA -0.459 61.822 62.300 -0.031 0.000 0.900 50 V CB 1.192 32.995 31.823 -0.032 0.000 0.983 50 V HN 0.466 nan 8.190 nan 0.000 0.459 51 L N 5.901 127.114 121.223 -0.016 0.000 2.371 51 L HA 0.582 4.922 4.340 0.000 0.000 0.262 51 L C -2.675 174.191 176.870 -0.007 0.000 1.006 51 L CA -2.106 52.727 54.840 -0.010 0.000 0.818 51 L CB 2.877 44.932 42.059 -0.007 0.000 1.354 51 L HN 0.391 nan 8.230 nan 0.000 0.415 52 P HA 0.036 nan 4.420 nan 0.000 0.271 52 P C -0.375 176.925 177.300 -0.000 0.000 1.216 52 P CA -0.159 62.940 63.100 -0.003 0.000 0.776 52 P CB 0.848 32.547 31.700 -0.002 0.000 0.881 53 V N 3.273 123.188 119.914 0.001 0.000 2.872 53 V HA 0.276 4.396 4.120 0.000 0.000 0.307 53 V C 1.350 177.447 176.094 0.005 0.000 1.072 53 V CA 1.690 63.993 62.300 0.005 0.000 1.148 53 V CB -0.337 31.490 31.823 0.006 0.000 0.954 53 V HN 0.977 nan 8.190 nan 0.000 0.490 54 G N 3.507 112.311 108.800 0.007 0.000 2.160 54 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 54 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 54 G C 0.149 175.052 174.900 0.006 0.000 1.022 54 G CA 0.602 45.706 45.100 0.007 0.000 0.741 54 G HN 1.638 nan 8.290 nan 0.000 0.508 55 T N -2.090 112.467 114.554 0.006 0.000 2.950 55 T HA 0.790 5.140 4.350 0.000 0.000 0.288 55 T C 0.236 174.941 174.700 0.007 0.000 1.035 55 T CA -0.980 61.123 62.100 0.005 0.000 1.028 55 T CB 2.527 71.397 68.868 0.003 0.000 1.109 55 T HN 0.410 nan 8.240 nan 0.000 0.514 56 I N 1.652 122.226 120.570 0.007 0.000 2.437 56 I HA 0.589 4.759 4.170 0.000 0.000 0.298 56 I C -0.081 176.042 176.117 0.009 0.000 0.984 56 I CA -0.779 60.527 61.300 0.009 0.000 1.214 56 I CB 1.790 39.795 38.000 0.008 0.000 1.365 56 I HN 0.748 nan 8.210 nan 0.000 0.469 57 V N 0.981 120.903 119.914 0.012 0.000 3.130 57 V HA 0.641 4.761 4.120 0.000 0.000 0.310 57 V C -0.035 176.068 176.094 0.016 0.000 1.158 57 V CA -0.847 61.461 62.300 0.012 0.000 1.029 57 V CB 1.447 33.278 31.823 0.013 0.000 1.057 57 V HN 0.784 nan 8.190 nan 0.000 0.436 58 T N 0.277 114.840 114.554 0.015 0.000 2.932 58 T HA 0.282 4.632 4.350 0.000 0.000 0.312 58 T C 0.418 175.136 174.700 0.029 0.000 1.071 58 T CA -0.245 61.866 62.100 0.019 0.000 1.128 58 T CB 0.436 69.313 68.868 0.015 0.000 0.984 58 T HN 0.674 nan 8.240 nan 0.000 0.549 59 M N 2.233 121.854 119.600 0.035 0.000 2.866 59 M HA 0.188 4.668 4.480 0.000 0.000 0.319 59 M C 0.681 177.022 176.300 0.067 0.000 1.244 59 M CA -0.315 55.016 55.300 0.050 0.000 0.974 59 M CB -0.636 31.989 32.600 0.042 0.000 1.291 59 M HN 0.842 nan 8.290 nan 0.000 0.513 60 E N 0.463 120.701 120.200 0.064 0.000 2.318 60 E HA 0.092 4.442 4.350 0.000 0.000 0.265 60 E C -1.609 175.068 176.600 0.129 0.000 1.069 60 E CA -0.317 56.134 56.400 0.084 0.000 0.893 60 E CB 1.440 31.172 29.700 0.053 0.000 1.076 60 E HN 0.255 nan 8.360 nan 0.000 0.414 61 Y N 1.730 122.037 120.300 0.013 0.000 2.334 61 Y HA 0.411 4.961 4.550 0.000 0.000 0.336 61 Y C -0.663 175.247 175.900 0.017 0.000 0.960 61 Y CA -0.785 57.324 58.100 0.016 0.000 1.164 61 Y CB 1.121 39.590 38.460 0.015 0.000 1.155 61 Y HN 0.472 nan 8.280 nan 0.000 0.478 62 R N 7.080 127.319 120.500 -0.436 0.000 2.371 62 R HA 0.284 4.625 4.340 0.000 0.000 0.312 62 R C 0.875 176.899 176.300 -0.460 0.000 0.980 62 R CA -0.398 55.523 56.100 -0.298 0.000 0.867 62 R CB 1.108 31.316 30.300 -0.152 0.000 1.163 62 R HN 0.976 nan 8.270 nan 0.000 0.492 63 I N 1.854 122.200 120.570 -0.373 0.000 2.423 63 I HA -0.283 3.887 4.170 0.000 0.000 0.254 63 I C 0.701 176.746 176.117 -0.120 0.000 1.151 63 I CA 1.659 62.813 61.300 -0.243 0.000 1.421 63 I CB 0.310 38.291 38.000 -0.030 0.000 1.079 63 I HN 0.611 nan 8.210 nan 0.000 0.431 64 D N 0.217 120.559 120.400 -0.097 0.000 2.349 64 D HA -0.011 4.629 4.640 0.000 0.000 0.215 64 D C 0.869 177.136 176.300 -0.054 0.000 1.016 64 D CA 0.226 54.197 54.000 -0.049 0.000 0.870 64 D CB 0.019 40.796 40.800 -0.037 0.000 0.917 64 D HN 0.343 nan 8.370 nan 0.000 0.524 65 R N 0.855 121.302 120.500 -0.089 0.000 2.428 65 R HA 0.419 4.759 4.340 0.000 0.000 0.294 65 R C -1.236 175.031 176.300 -0.054 0.000 1.000 65 R CA -0.333 55.722 56.100 -0.074 0.000 0.960 65 R CB 1.354 31.602 30.300 -0.087 0.000 1.076 65 R HN -0.295 nan 8.270 nan 0.000 0.475 66 V N 5.344 125.226 119.914 -0.053 0.000 2.419 66 V HA 0.382 4.503 4.120 0.000 0.000 0.287 66 V C -0.158 175.901 176.094 -0.058 0.000 1.017 66 V CA -0.818 61.454 62.300 -0.046 0.000 0.844 66 V CB 1.345 33.092 31.823 -0.126 0.000 1.011 66 V HN 0.807 nan 8.190 nan 0.000 0.429 67 R N 4.267 124.751 120.500 -0.027 0.000 2.490 67 R HA 0.619 4.959 4.340 0.000 0.000 0.280 67 R C -0.967 175.316 176.300 -0.028 0.000 1.077 67 R CA -0.421 55.663 56.100 -0.026 0.000 1.065 67 R CB 1.159 31.455 30.300 -0.006 0.000 1.003 67 R HN 0.537 nan 8.270 nan 0.000 0.470 68 L N 1.983 123.184 121.223 -0.038 0.000 2.313 68 L HA 0.459 4.799 4.340 0.000 0.000 0.283 68 L C -0.092 176.767 176.870 -0.018 0.000 1.013 68 L CA -0.820 53.999 54.840 -0.035 0.000 0.816 68 L CB 1.920 43.943 42.059 -0.060 0.000 1.236 68 L HN 0.652 nan 8.230 nan 0.000 0.419 69 A N 4.110 126.927 122.820 -0.006 0.000 2.253 69 A HA 0.642 4.962 4.320 0.000 0.000 0.316 69 A C -0.247 177.336 177.584 -0.003 0.000 1.327 69 A CA -0.528 51.509 52.037 -0.001 0.000 0.917 69 A CB 0.691 19.697 19.000 0.009 0.000 1.162 69 A HN 0.513 nan 8.150 nan 0.000 0.535 70 V N 1.200 121.110 119.914 -0.006 0.000 2.630 70 V HA 0.690 4.810 4.120 0.000 0.000 0.305 70 V C -0.062 176.031 176.094 -0.003 0.000 1.046 70 V CA -0.884 61.412 62.300 -0.006 0.000 0.934 70 V CB 1.369 33.184 31.823 -0.012 0.000 1.003 70 V HN 0.873 nan 8.190 nan 0.000 0.451 71 D N 3.437 123.836 120.400 -0.002 0.000 2.447 71 D HA 0.167 4.807 4.640 0.000 0.000 0.265 71 D C 1.206 177.505 176.300 -0.002 0.000 1.250 71 D CA -0.288 53.712 54.000 -0.000 0.000 1.046 71 D CB 0.440 41.240 40.800 0.001 0.000 1.095 71 D HN 0.706 nan 8.370 nan 0.000 0.555 72 R N -0.636 119.863 120.500 -0.001 0.000 2.280 72 R HA 0.051 4.391 4.340 0.000 0.000 0.207 72 R C 1.447 177.745 176.300 -0.003 0.000 1.043 72 R CA 0.727 56.825 56.100 -0.002 0.000 1.006 72 R CB -0.661 29.638 30.300 -0.001 0.000 0.885 72 R HN 0.396 nan 8.270 nan 0.000 0.467 73 L N 0.630 121.852 121.223 -0.003 0.000 2.592 73 L HA 0.134 4.474 4.340 0.000 0.000 0.227 73 L C -0.130 176.737 176.870 -0.006 0.000 1.127 73 L CA 0.108 54.945 54.840 -0.004 0.000 0.884 73 L CB -0.151 41.907 42.059 -0.002 0.000 1.065 73 L HN 0.152 nan 8.230 nan 0.000 0.457 74 D N 0.189 120.585 120.400 -0.007 0.000 3.017 74 D HA -0.148 4.492 4.640 0.000 0.000 0.220 74 D C -0.250 176.043 176.300 -0.011 0.000 1.141 74 D CA 0.495 54.489 54.000 -0.010 0.000 0.848 74 D CB -0.767 40.026 40.800 -0.012 0.000 1.102 74 D HN 0.255 nan 8.370 nan 0.000 0.427 75 N N 0.324 119.020 118.700 -0.007 0.000 2.466 75 N HA 0.323 5.063 4.740 0.000 0.000 0.294 75 N C 0.517 176.024 175.510 -0.005 0.000 1.129 75 N CA -0.522 52.524 53.050 -0.006 0.000 0.931 75 N CB 0.790 39.276 38.487 -0.002 0.000 1.193 75 N HN 0.040 nan 8.380 nan 0.000 0.500 76 I N 1.345 121.912 120.570 -0.004 0.000 2.533 76 I HA 0.021 4.191 4.170 0.000 0.000 0.284 76 I C 1.255 177.377 176.117 0.009 0.000 1.109 76 I CA 0.174 61.474 61.300 0.000 0.000 1.412 76 I CB 0.177 38.178 38.000 0.002 0.000 1.396 76 I HN 0.613 nan 8.210 nan 0.000 0.543 77 A N 6.347 129.173 122.820 0.010 0.000 2.229 77 A HA 0.228 4.548 4.320 0.000 0.000 0.211 77 A C 0.743 178.339 177.584 0.019 0.000 1.193 77 A CA 0.167 52.212 52.037 0.013 0.000 0.879 77 A CB 0.375 19.381 19.000 0.009 0.000 0.911 77 A HN 0.760 nan 8.150 nan 0.000 0.492 78 Q N -0.889 118.925 119.800 0.025 0.000 2.456 78 Q HA 0.474 4.814 4.340 0.000 0.000 0.283 78 Q C -1.322 174.708 176.000 0.050 0.000 1.084 78 Q CA -0.887 54.936 55.803 0.034 0.000 0.801 78 Q CB 2.834 31.591 28.738 0.031 0.000 1.434 78 Q HN 0.046 nan 8.270 nan 0.000 0.419 79 V N 3.383 123.334 119.914 0.062 0.000 2.458 79 V HA 0.062 4.182 4.120 0.000 0.000 0.287 79 V C -2.113 174.055 176.094 0.122 0.000 1.009 79 V CA -0.697 61.660 62.300 0.094 0.000 1.091 79 V CB -0.244 31.629 31.823 0.083 0.000 0.960 79 V HN 0.602 nan 8.190 nan 0.000 0.476 80 P HA 0.334 nan 4.420 nan 0.000 0.271 80 P C -0.488 177.020 177.300 0.346 0.000 1.216 80 P CA -0.189 63.025 63.100 0.191 0.000 0.776 80 P CB 0.478 32.251 31.700 0.121 0.000 0.881 81 R N 0.404 121.075 120.500 0.285 0.000 2.739 81 R HA 0.628 4.968 4.340 0.000 0.000 0.271 81 R C -1.405 175.060 176.300 0.275 0.000 1.010 81 R CA -1.132 55.154 56.100 0.309 0.000 0.897 81 R CB 0.443 30.846 30.300 0.171 0.000 1.236 81 R HN 0.056 nan 8.270 nan 0.000 0.466 82 V N 1.080 121.158 119.914 0.274 0.000 2.715 82 V HA 0.567 4.687 4.120 0.000 0.000 0.299 82 V C 0.835 176.943 176.094 0.023 0.000 1.054 82 V CA 1.577 63.968 62.300 0.152 0.000 1.077 82 V CB 0.741 32.647 31.823 0.139 0.000 0.972 82 V HN 1.071 nan 8.190 nan 0.000 0.484 83 G N 0.000 108.704 108.800 -0.160 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 44.875 45.100 -0.375 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925