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 1ypc_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVAAAKKVI 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 0.000 176.260 176.300 -0.067 0.000 1.140 20 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 20 M CB 0.000 32.607 32.600 0.011 0.000 1.302 21 K N 2.820 123.156 120.400 -0.106 0.000 2.276 21 K HA 0.511 4.817 4.320 -0.024 0.000 0.283 21 K C 0.284 176.647 176.600 -0.396 0.000 1.044 21 K CA 0.558 56.685 56.287 -0.266 0.000 0.944 21 K CB 0.903 33.215 32.500 -0.313 0.000 1.012 21 K HN 0.739 nan 8.250 nan 0.000 0.472 22 T N 0.192 114.470 114.554 -0.460 0.000 3.111 22 T HA 0.133 4.469 4.350 -0.024 0.000 0.284 22 T C -0.496 173.896 174.700 -0.513 0.000 0.983 22 T CA -0.512 61.350 62.100 -0.396 0.000 0.900 22 T CB -0.176 68.641 68.868 -0.086 0.000 1.132 22 T HN 0.735 nan 8.240 nan 0.000 0.531 23 E N 0.040 119.770 120.200 -0.783 0.000 2.356 23 E HA 0.462 4.797 4.350 -0.024 0.000 0.275 23 E C -1.543 174.731 176.600 -0.544 0.000 0.904 23 E CA -1.253 54.908 56.400 -0.398 0.000 0.757 23 E CB 1.232 30.845 29.700 -0.145 0.000 1.232 23 E HN 0.283 nan 8.360 nan 0.000 0.442 24 W N 2.915 124.232 121.300 0.029 0.000 1.950 24 W HA 0.218 4.863 4.660 -0.025 0.000 0.289 24 W C -2.236 174.299 176.519 0.025 0.000 0.883 24 W CA -1.772 55.587 57.345 0.023 0.000 2.031 24 W CB 1.261 30.732 29.460 0.018 0.000 2.266 24 W HN 0.583 nan 8.180 nan 0.000 0.400 25 P HA -0.247 nan 4.420 nan 0.000 0.219 25 P C 1.486 178.849 177.300 0.104 0.000 1.146 25 P CA 1.895 65.057 63.100 0.103 0.000 0.808 25 P CB 0.155 31.885 31.700 0.051 0.000 0.779 26 E N 0.573 120.842 120.200 0.115 0.000 2.409 26 E HA -0.118 4.217 4.350 -0.024 0.000 0.198 26 E C 1.693 178.353 176.600 0.100 0.000 1.024 26 E CA 0.719 57.177 56.400 0.097 0.000 0.861 26 E CB -1.081 28.677 29.700 0.096 0.000 0.788 26 E HN 0.357 nan 8.360 nan 0.000 0.521 27 L N 1.136 122.436 121.223 0.128 0.000 2.592 27 L HA 0.151 4.476 4.340 -0.024 0.000 0.227 27 L C 0.536 177.448 176.870 0.071 0.000 1.127 27 L CA -0.315 54.580 54.840 0.090 0.000 0.884 27 L CB 0.449 42.561 42.059 0.088 0.000 1.065 27 L HN -0.141 nan 8.230 nan 0.000 0.457 28 V N 1.299 121.260 119.914 0.077 0.000 2.599 28 V HA 0.169 4.275 4.120 -0.024 0.000 0.300 28 V C 1.403 177.525 176.094 0.046 0.000 1.034 28 V CA 1.266 63.604 62.300 0.063 0.000 1.115 28 V CB 0.456 32.316 31.823 0.062 0.000 0.934 28 V HN 0.657 nan 8.190 nan 0.000 0.485 29 G N 3.759 112.583 108.800 0.040 0.000 2.195 29 G HA2 -0.189 3.756 3.960 -0.024 0.000 0.246 29 G HA3 -0.189 3.756 3.960 -0.024 0.000 0.246 29 G C 0.303 175.216 174.900 0.022 0.000 0.984 29 G CA -0.083 45.034 45.100 0.029 0.000 0.633 29 G HN 0.534 nan 8.290 nan 0.000 0.525 30 K N 1.285 121.698 120.400 0.022 0.000 2.090 30 K HA 0.577 4.883 4.320 -0.024 0.000 0.250 30 K C 1.136 177.738 176.600 0.003 0.000 1.004 30 K CA 0.279 56.573 56.287 0.011 0.000 0.919 30 K CB 1.239 33.744 32.500 0.008 0.000 1.045 30 K HN 0.567 nan 8.250 nan 0.000 0.471 31 S N -0.707 114.990 115.700 -0.005 0.000 2.624 31 S HA 0.075 4.531 4.470 -0.024 0.000 0.263 31 S C 1.538 176.124 174.600 -0.023 0.000 1.287 31 S CA -0.799 57.394 58.200 -0.011 0.000 0.990 31 S CB 0.707 63.900 63.200 -0.012 0.000 0.950 31 S HN 0.259 nan 8.310 nan 0.000 0.561 32 V N 1.655 121.551 119.914 -0.029 0.000 2.343 32 V HA -0.162 3.943 4.120 -0.024 0.000 0.247 32 V C 2.981 179.043 176.094 -0.053 0.000 1.051 32 V CA 2.276 64.549 62.300 -0.046 0.000 1.036 32 V CB -1.870 29.925 31.823 -0.047 0.000 0.654 32 V HN 1.018 nan 8.190 nan 0.000 0.451 33 A N 0.127 122.922 122.820 -0.042 0.000 1.883 33 A HA -0.169 4.137 4.320 -0.024 0.000 0.217 33 A C 2.430 179.986 177.584 -0.046 0.000 1.186 33 A CA 2.359 54.371 52.037 -0.042 0.000 0.624 33 A CB -0.850 18.131 19.000 -0.031 0.000 0.822 33 A HN 0.584 nan 8.150 nan 0.000 0.444 34 A N -0.332 122.466 122.820 -0.038 0.000 1.898 34 A HA 0.203 4.508 4.320 -0.024 0.000 0.216 34 A C 2.521 180.073 177.584 -0.054 0.000 1.181 34 A CA 2.046 54.062 52.037 -0.036 0.000 0.620 34 A CB -1.039 17.949 19.000 -0.020 0.000 0.819 34 A HN 1.070 nan 8.150 nan 0.000 0.442 35 A N 0.009 122.790 122.820 -0.065 0.000 1.877 35 A HA -0.182 4.124 4.320 -0.024 0.000 0.216 35 A C 2.110 179.595 177.584 -0.166 0.000 1.186 35 A CA 1.847 53.822 52.037 -0.104 0.000 0.620 35 A CB -0.475 18.470 19.000 -0.091 0.000 0.822 35 A HN 0.539 nan 8.150 nan 0.000 0.443 36 K N -0.595 119.719 120.400 -0.143 0.000 2.063 36 K HA -0.158 4.147 4.320 -0.024 0.000 0.208 36 K C 2.143 178.656 176.600 -0.145 0.000 1.048 36 K CA 1.297 57.489 56.287 -0.158 0.000 0.928 36 K CB -0.132 32.298 32.500 -0.117 0.000 0.713 36 K HN 0.162 nan 8.250 nan 0.000 0.442 37 K N 1.254 121.591 120.400 -0.104 0.000 2.063 37 K HA -0.112 4.193 4.320 -0.024 0.000 0.208 37 K C 1.967 178.515 176.600 -0.086 0.000 1.048 37 K CA 1.153 57.393 56.287 -0.078 0.000 0.928 37 K CB -0.361 32.108 32.500 -0.051 0.000 0.713 37 K HN -0.026 nan 8.250 nan 0.000 0.442 38 V N 1.018 120.866 119.914 -0.109 0.000 2.323 38 V HA -0.174 3.932 4.120 -0.024 0.000 0.244 38 V C 2.394 178.369 176.094 -0.197 0.000 1.041 38 V CA 1.339 63.580 62.300 -0.098 0.000 1.025 38 V CB -0.278 31.509 31.823 -0.061 0.000 0.656 38 V HN 0.180 nan 8.190 nan 0.000 0.451 39 I N -0.138 120.188 120.570 -0.408 0.000 2.208 39 I HA -0.267 3.889 4.170 -0.024 0.000 0.245 39 I C 2.204 178.144 176.117 -0.295 0.000 1.097 39 I CA 1.685 62.596 61.300 -0.648 0.000 1.363 39 I CB -0.305 37.191 38.000 -0.840 0.000 1.051 39 I HN 0.245 nan 8.210 nan 0.000 0.413 40 L N 0.040 121.146 121.223 -0.195 0.000 2.456 40 L HA -0.158 4.168 4.340 -0.024 0.000 0.224 40 L C 2.511 179.355 176.870 -0.044 0.000 1.148 40 L CA 0.586 55.364 54.840 -0.103 0.000 0.825 40 L CB -0.450 41.553 42.059 -0.092 0.000 0.937 40 L HN 0.343 nan 8.230 nan 0.000 0.450 41 Q N -0.330 119.451 119.800 -0.030 0.000 2.137 41 Q HA -0.125 4.200 4.340 -0.024 0.000 0.198 41 Q C 1.529 177.563 176.000 0.057 0.000 0.960 41 Q CA 1.147 56.958 55.803 0.014 0.000 0.847 41 Q CB 0.054 28.805 28.738 0.023 0.000 0.915 41 Q HN 0.487 nan 8.270 nan 0.000 0.448 42 D N 0.473 120.935 120.400 0.104 0.000 2.162 42 D HA -0.038 4.587 4.640 -0.024 0.000 0.203 42 D C 0.551 176.956 176.300 0.174 0.000 0.967 42 D CA 0.917 55.038 54.000 0.202 0.000 0.840 42 D CB 0.337 41.414 40.800 0.462 0.000 0.972 42 D HN -0.001 nan 8.370 nan 0.000 0.482 43 K N 0.642 121.113 120.400 0.119 0.000 2.752 43 K HA 0.163 4.468 4.320 -0.024 0.000 0.199 43 K C -2.179 174.429 176.600 0.015 0.000 1.069 43 K CA -1.427 54.913 56.287 0.087 0.000 1.033 43 K CB 1.945 34.534 32.500 0.148 0.000 1.229 43 K HN -0.252 nan 8.250 nan 0.000 0.572 44 P HA -0.173 nan 4.420 nan 0.000 0.218 44 P C -0.162 177.129 177.300 -0.015 0.000 1.146 44 P CA 1.269 64.365 63.100 -0.006 0.000 0.813 44 P CB 0.284 31.985 31.700 0.003 0.000 0.778 45 E N -0.732 119.465 120.200 -0.006 0.000 2.423 45 E HA 0.350 4.685 4.350 -0.024 0.000 0.198 45 E C 0.295 176.883 176.600 -0.021 0.000 1.038 45 E CA -0.565 55.827 56.400 -0.013 0.000 1.011 45 E CB 0.175 29.873 29.700 -0.004 0.000 1.118 45 E HN 0.149 nan 8.360 nan 0.000 0.451 46 A N 1.682 124.483 122.820 -0.032 0.000 2.462 46 A HA 0.065 4.370 4.320 -0.024 0.000 0.243 46 A C 0.252 177.799 177.584 -0.061 0.000 1.076 46 A CA -0.107 51.902 52.037 -0.047 0.000 0.773 46 A CB 0.329 19.280 19.000 -0.081 0.000 1.010 46 A HN 0.141 nan 8.150 nan 0.000 0.493 47 Q N 2.242 122.005 119.800 -0.061 0.000 2.421 47 Q HA 0.511 4.836 4.340 -0.024 0.000 0.242 47 Q C -1.205 174.743 176.000 -0.087 0.000 1.024 47 Q CA 0.322 56.085 55.803 -0.066 0.000 0.891 47 Q CB 0.019 28.722 28.738 -0.058 0.000 1.222 47 Q HN 0.548 nan 8.270 nan 0.000 0.483 48 I N 5.689 126.200 120.570 -0.097 0.000 2.321 48 I HA 0.387 4.543 4.170 -0.024 0.000 0.291 48 I C -0.219 175.828 176.117 -0.117 0.000 0.998 48 I CA -0.675 60.552 61.300 -0.121 0.000 1.227 48 I CB 0.957 38.874 38.000 -0.137 0.000 1.368 48 I HN 0.584 nan 8.210 nan 0.000 0.466 49 I N 6.552 127.038 120.570 -0.139 0.000 2.474 49 I HA 0.409 4.565 4.170 -0.024 0.000 0.294 49 I C -0.512 175.487 176.117 -0.197 0.000 1.005 49 I CA -0.874 60.338 61.300 -0.147 0.000 1.113 49 I CB 2.343 40.259 38.000 -0.141 0.000 1.289 49 I HN 0.187 nan 8.210 nan 0.000 0.436 50 V N 7.170 126.986 119.914 -0.164 0.000 2.459 50 V HA 0.557 4.663 4.120 -0.024 0.000 0.295 50 V C -0.196 175.801 176.094 -0.162 0.000 1.029 50 V CA -0.496 61.702 62.300 -0.172 0.000 0.874 50 V CB 1.662 33.420 31.823 -0.108 0.000 0.985 50 V HN 0.469 nan 8.190 nan 0.000 0.438 51 L N 5.611 126.712 121.223 -0.204 0.000 2.434 51 L HA 0.563 4.889 4.340 -0.024 0.000 0.260 51 L C -2.693 174.200 176.870 0.038 0.000 0.983 51 L CA -2.002 52.781 54.840 -0.095 0.000 0.820 51 L CB 3.333 45.306 42.059 -0.144 0.000 1.361 51 L HN 0.399 nan 8.230 nan 0.000 0.410 52 P HA 0.013 nan 4.420 nan 0.000 0.268 52 P C -0.268 177.173 177.300 0.235 0.000 1.204 52 P CA -0.023 63.150 63.100 0.121 0.000 0.768 52 P CB 0.866 32.612 31.700 0.075 0.000 0.842 53 V N 3.452 123.493 119.914 0.213 0.000 2.788 53 V HA 0.255 4.361 4.120 -0.024 0.000 0.307 53 V C 1.504 177.636 176.094 0.063 0.000 1.069 53 V CA 2.170 64.576 62.300 0.177 0.000 1.173 53 V CB -0.315 31.571 31.823 0.105 0.000 0.925 53 V HN 1.008 nan 8.190 nan 0.000 0.492 54 G N 3.672 112.441 108.800 -0.052 0.000 2.213 54 G HA2 -0.231 3.714 3.960 -0.024 0.000 0.236 54 G HA3 -0.231 3.714 3.960 -0.024 0.000 0.236 54 G C 0.360 175.255 174.900 -0.008 0.000 0.991 54 G CA 0.167 45.236 45.100 -0.051 0.000 0.629 54 G HN 1.058 nan 8.290 nan 0.000 0.517 55 T N 3.177 117.777 114.554 0.077 0.000 2.902 55 T HA 0.408 4.743 4.350 -0.024 0.000 0.301 55 T C 0.920 175.672 174.700 0.086 0.000 1.012 55 T CA 0.106 62.277 62.100 0.118 0.000 1.151 55 T CB 0.891 69.884 68.868 0.208 0.000 0.946 55 T HN 0.235 nan 8.240 nan 0.000 0.542 56 I N 5.146 125.750 120.570 0.057 0.000 2.452 56 I HA 0.195 4.350 4.170 -0.024 0.000 0.287 56 I C 0.735 176.895 176.117 0.072 0.000 1.079 56 I CA -0.167 61.158 61.300 0.040 0.000 1.387 56 I CB -0.251 37.763 38.000 0.025 0.000 1.404 56 I HN 0.406 nan 8.210 nan 0.000 0.522 57 V N 3.318 123.280 119.914 0.080 0.000 3.113 57 V HA 0.796 4.902 4.120 -0.024 0.000 0.316 57 V C 0.309 176.444 176.094 0.069 0.000 1.125 57 V CA -0.760 61.600 62.300 0.100 0.000 1.026 57 V CB 1.551 33.481 31.823 0.179 0.000 1.080 57 V HN 0.807 nan 8.190 nan 0.000 0.444 58 T N -2.224 112.369 114.554 0.065 0.000 2.824 58 T HA 0.556 4.892 4.350 -0.024 0.000 0.277 58 T C 0.920 175.658 174.700 0.064 0.000 0.975 58 T CA 0.219 62.350 62.100 0.053 0.000 0.966 58 T CB 1.355 70.249 68.868 0.043 0.000 1.054 58 T HN 1.645 nan 8.240 nan 0.000 0.533 59 M N -0.520 119.115 119.600 0.059 0.000 2.561 59 M HA 0.301 4.767 4.480 -0.024 0.000 0.238 59 M C 0.631 176.987 176.300 0.094 0.000 1.131 59 M CA 0.372 55.716 55.300 0.073 0.000 1.046 59 M CB -1.528 31.105 32.600 0.056 0.000 1.532 59 M HN 0.917 nan 8.290 nan 0.000 0.497 60 E N -0.183 120.066 120.200 0.082 0.000 2.452 60 E HA 0.249 4.585 4.350 -0.024 0.000 0.261 60 E C -0.762 175.915 176.600 0.127 0.000 0.987 60 E CA -0.157 56.298 56.400 0.093 0.000 0.926 60 E CB -0.173 29.561 29.700 0.058 0.000 0.934 60 E HN 0.628 nan 8.360 nan 0.000 0.452 61 Y N 2.712 123.029 120.300 0.028 0.000 2.353 61 Y HA 0.314 4.866 4.550 0.004 0.000 0.340 61 Y C -0.528 175.389 175.900 0.029 0.000 0.972 61 Y CA -0.828 57.291 58.100 0.032 0.000 1.157 61 Y CB 0.870 39.346 38.460 0.028 0.000 1.157 61 Y HN 0.379 nan 8.280 nan 0.000 0.495 62 R N 7.847 128.073 120.500 -0.457 0.000 2.320 62 R HA 0.232 4.558 4.340 -0.024 0.000 0.319 62 R C 0.771 176.776 176.300 -0.492 0.000 0.969 62 R CA -0.361 55.547 56.100 -0.320 0.000 0.857 62 R CB 1.237 31.439 30.300 -0.163 0.000 1.160 62 R HN 1.000 nan 8.270 nan 0.000 0.491 63 I N 2.299 122.647 120.570 -0.371 0.000 2.700 63 I HA -0.258 3.897 4.170 -0.024 0.000 0.261 63 I C 1.488 177.544 176.117 -0.101 0.000 1.219 63 I CA 1.529 62.698 61.300 -0.218 0.000 1.463 63 I CB 0.227 38.251 38.000 0.039 0.000 1.092 63 I HN 0.559 nan 8.210 nan 0.000 0.452 64 D N 0.205 120.550 120.400 -0.091 0.000 2.305 64 D HA -0.143 4.482 4.640 -0.024 0.000 0.206 64 D C 1.259 177.524 176.300 -0.058 0.000 0.974 64 D CA 0.055 54.025 54.000 -0.050 0.000 0.871 64 D CB -0.044 40.730 40.800 -0.042 0.000 0.947 64 D HN 0.277 nan 8.370 nan 0.000 0.516 65 R N 0.526 120.969 120.500 -0.094 0.000 2.486 65 R HA 0.462 4.788 4.340 -0.024 0.000 0.286 65 R C -1.407 174.857 176.300 -0.060 0.000 0.999 65 R CA -0.536 55.513 56.100 -0.085 0.000 0.993 65 R CB 1.693 31.933 30.300 -0.101 0.000 1.084 65 R HN -0.168 nan 8.270 nan 0.000 0.487 66 V N 4.943 124.818 119.914 -0.065 0.000 2.447 66 V HA 0.391 4.496 4.120 -0.024 0.000 0.292 66 V C -0.395 175.633 176.094 -0.110 0.000 1.021 66 V CA -0.799 61.472 62.300 -0.048 0.000 0.850 66 V CB 1.478 33.250 31.823 -0.084 0.000 1.005 66 V HN 0.800 nan 8.190 nan 0.000 0.426 67 R N 4.447 124.877 120.500 -0.116 0.000 2.357 67 R HA 0.672 4.997 4.340 -0.024 0.000 0.296 67 R C -0.974 175.132 176.300 -0.324 0.000 1.052 67 R CA -0.473 55.449 56.100 -0.296 0.000 0.988 67 R CB 1.282 31.303 30.300 -0.464 0.000 1.025 67 R HN 0.576 nan 8.270 nan 0.000 0.469 68 L N 4.527 125.522 121.223 -0.381 0.000 2.294 68 L HA 0.402 4.727 4.340 -0.024 0.000 0.283 68 L C -0.836 175.834 176.870 -0.334 0.000 1.015 68 L CA -0.543 54.153 54.840 -0.241 0.000 0.831 68 L CB 0.694 42.663 42.059 -0.150 0.000 1.217 68 L HN 0.444 nan 8.230 nan 0.000 0.420 69 F N 3.497 123.450 119.950 0.005 0.000 2.404 69 F HA 0.407 4.918 4.527 -0.028 0.000 0.358 69 F C 0.492 176.295 175.800 0.005 0.000 1.120 69 F CA -0.689 57.315 58.000 0.007 0.000 1.144 69 F CB 1.367 40.375 39.000 0.014 0.000 1.133 69 F HN 0.163 nan 8.300 nan 0.000 0.495 70 V N 0.048 120.047 119.914 0.141 0.000 2.881 70 V HA 0.701 4.807 4.120 -0.024 0.000 0.316 70 V C -0.491 175.650 176.094 0.079 0.000 1.070 70 V CA -0.991 61.358 62.300 0.082 0.000 0.976 70 V CB 1.774 33.615 31.823 0.030 0.000 1.038 70 V HN 0.617 nan 8.190 nan 0.000 0.446 71 D N 1.821 122.254 120.400 0.055 0.000 2.506 71 D HA 0.303 4.928 4.640 -0.024 0.000 0.272 71 D C 0.635 176.953 176.300 0.030 0.000 1.214 71 D CA -0.684 53.342 54.000 0.042 0.000 1.067 71 D CB 0.549 41.369 40.800 0.034 0.000 1.117 71 D HN 0.374 nan 8.370 nan 0.000 0.578 72 K N -0.634 119.780 120.400 0.023 0.000 2.515 72 K HA 0.089 4.394 4.320 -0.024 0.000 0.196 72 K C 1.329 177.937 176.600 0.013 0.000 1.038 72 K CA 0.325 56.622 56.287 0.017 0.000 0.967 72 K CB -0.268 32.241 32.500 0.015 0.000 0.780 72 K HN 0.461 nan 8.250 nan 0.000 0.483 73 L N 0.027 121.258 121.223 0.013 0.000 2.607 73 L HA 0.036 4.361 4.340 -0.024 0.000 0.228 73 L C -0.162 176.713 176.870 0.008 0.000 1.123 73 L CA -0.046 54.800 54.840 0.010 0.000 0.890 73 L CB -0.060 42.005 42.059 0.010 0.000 1.103 73 L HN 0.118 nan 8.230 nan 0.000 0.468 74 D N 0.286 120.692 120.400 0.010 0.000 3.017 74 D HA -0.166 4.460 4.640 -0.024 0.000 0.220 74 D C -0.135 176.169 176.300 0.006 0.000 1.141 74 D CA 0.502 54.506 54.000 0.006 0.000 0.848 74 D CB -0.612 40.187 40.800 -0.001 0.000 1.102 74 D HN 0.235 nan 8.370 nan 0.000 0.427 75 N N 0.334 119.042 118.700 0.014 0.000 2.466 75 N HA 0.314 5.039 4.740 -0.024 0.000 0.294 75 N C 0.417 175.945 175.510 0.029 0.000 1.129 75 N CA -0.590 52.470 53.050 0.016 0.000 0.931 75 N CB 0.785 39.283 38.487 0.017 0.000 1.193 75 N HN 0.030 nan 8.380 nan 0.000 0.500 76 I N 1.474 122.062 120.570 0.030 0.000 2.662 76 I HA -0.038 4.118 4.170 -0.024 0.000 0.285 76 I C 1.359 177.516 176.117 0.066 0.000 1.161 76 I CA 0.275 61.606 61.300 0.051 0.000 1.415 76 I CB -0.267 37.761 38.000 0.046 0.000 1.385 76 I HN 0.602 nan 8.210 nan 0.000 0.552 77 A N 6.565 129.440 122.820 0.092 0.000 2.197 77 A HA 0.184 4.490 4.320 -0.024 0.000 0.210 77 A C 0.800 178.431 177.584 0.079 0.000 1.180 77 A CA 0.239 52.322 52.037 0.078 0.000 0.846 77 A CB 0.319 19.364 19.000 0.075 0.000 0.884 77 A HN 0.771 nan 8.150 nan 0.000 0.487 78 Q N -0.950 118.921 119.800 0.119 0.000 2.456 78 Q HA 0.480 4.805 4.340 -0.024 0.000 0.283 78 Q C -1.277 174.808 176.000 0.141 0.000 1.084 78 Q CA -0.981 54.884 55.803 0.103 0.000 0.801 78 Q CB 2.644 31.425 28.738 0.072 0.000 1.434 78 Q HN 0.034 nan 8.270 nan 0.000 0.419 79 V N 3.134 123.120 119.914 0.120 0.000 2.458 79 V HA 0.056 4.161 4.120 -0.024 0.000 0.287 79 V C -2.152 174.064 176.094 0.203 0.000 1.009 79 V CA -0.686 61.701 62.300 0.145 0.000 1.091 79 V CB -0.271 31.616 31.823 0.107 0.000 0.960 79 V HN 0.580 nan 8.190 nan 0.000 0.476 80 P HA 0.353 nan 4.420 nan 0.000 0.271 80 P C -0.559 176.972 177.300 0.385 0.000 1.216 80 P CA -0.208 63.055 63.100 0.273 0.000 0.771 80 P CB 0.480 32.307 31.700 0.212 0.000 0.864 81 R N 0.697 121.396 120.500 0.332 0.000 2.707 81 R HA 0.623 4.949 4.340 -0.024 0.000 0.272 81 R C -1.388 175.082 176.300 0.283 0.000 1.011 81 R CA -1.158 55.129 56.100 0.312 0.000 0.893 81 R CB 0.492 30.905 30.300 0.189 0.000 1.233 81 R HN 0.028 nan 8.270 nan 0.000 0.464 82 V N 1.414 121.490 119.914 0.271 0.000 2.655 82 V HA 0.572 4.678 4.120 -0.024 0.000 0.300 82 V C 0.885 177.004 176.094 0.042 0.000 1.044 82 V CA 1.390 63.785 62.300 0.158 0.000 1.095 82 V CB 0.587 32.507 31.823 0.161 0.000 0.952 82 V HN 1.067 nan 8.190 nan 0.000 0.485 83 G N 0.000 108.708 108.800 -0.153 0.000 5.446 83 G HA2 0.000 3.945 3.960 -0.024 0.000 0.244 83 G HA3 0.000 3.945 3.960 -0.024 0.000 0.244 83 G CA 0.000 44.909 45.100 -0.319 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925