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 1ypa_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KAVAAAKKVI 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 0.000 176.263 176.300 -0.061 0.000 1.140 20 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 20 M CB 0.000 32.608 32.600 0.014 0.000 1.302 21 K N 3.096 123.438 120.400 -0.097 0.000 2.298 21 K HA 0.531 4.837 4.320 -0.023 0.000 0.280 21 K C 0.141 176.526 176.600 -0.358 0.000 1.032 21 K CA 0.621 56.761 56.287 -0.245 0.000 0.958 21 K CB 0.938 33.266 32.500 -0.287 0.000 0.978 21 K HN 0.721 nan 8.250 nan 0.000 0.472 22 T N -0.043 114.241 114.554 -0.449 0.000 3.144 22 T HA 0.143 4.479 4.350 -0.023 0.000 0.290 22 T C -0.666 173.722 174.700 -0.521 0.000 0.966 22 T CA -0.497 61.367 62.100 -0.393 0.000 0.907 22 T CB -0.297 68.520 68.868 -0.085 0.000 1.152 22 T HN 0.772 nan 8.240 nan 0.000 0.532 23 E N 0.123 119.842 120.200 -0.801 0.000 2.356 23 E HA 0.501 4.837 4.350 -0.023 0.000 0.275 23 E C -1.519 174.732 176.600 -0.581 0.000 0.904 23 E CA -1.260 54.886 56.400 -0.423 0.000 0.757 23 E CB 1.303 30.909 29.700 -0.156 0.000 1.232 23 E HN 0.300 nan 8.360 nan 0.000 0.442 24 W N 2.696 124.015 121.300 0.031 0.000 1.890 24 W HA 0.214 4.860 4.660 -0.023 0.000 0.293 24 W C -2.253 174.282 176.519 0.026 0.000 0.895 24 W CA -1.759 55.601 57.345 0.025 0.000 1.968 24 W CB 1.268 30.741 29.460 0.020 0.000 2.198 24 W HN 0.576 nan 8.180 nan 0.000 0.401 25 P HA -0.256 nan 4.420 nan 0.000 0.218 25 P C 1.506 178.867 177.300 0.102 0.000 1.148 25 P CA 1.952 65.112 63.100 0.101 0.000 0.822 25 P CB 0.162 31.890 31.700 0.046 0.000 0.784 26 E N 0.608 120.876 120.200 0.115 0.000 2.338 26 E HA -0.121 4.215 4.350 -0.023 0.000 0.197 26 E C 1.709 178.369 176.600 0.101 0.000 1.007 26 E CA 0.758 57.217 56.400 0.098 0.000 0.849 26 E CB -1.136 28.623 29.700 0.098 0.000 0.774 26 E HN 0.359 nan 8.360 nan 0.000 0.506 27 L N 1.268 122.569 121.223 0.130 0.000 2.592 27 L HA 0.158 4.484 4.340 -0.023 0.000 0.227 27 L C 0.441 177.355 176.870 0.073 0.000 1.127 27 L CA -0.349 54.546 54.840 0.092 0.000 0.884 27 L CB 0.463 42.577 42.059 0.092 0.000 1.065 27 L HN -0.152 nan 8.230 nan 0.000 0.457 28 V N 1.228 121.189 119.914 0.078 0.000 2.585 28 V HA 0.218 4.324 4.120 -0.023 0.000 0.296 28 V C 1.393 177.515 176.094 0.047 0.000 1.035 28 V CA 1.125 63.464 62.300 0.065 0.000 1.084 28 V CB 0.509 32.370 31.823 0.063 0.000 0.953 28 V HN 0.647 nan 8.190 nan 0.000 0.483 29 G N 3.740 112.565 108.800 0.041 0.000 2.175 29 G HA2 -0.189 3.757 3.960 -0.023 0.000 0.244 29 G HA3 -0.189 3.757 3.960 -0.023 0.000 0.244 29 G C 0.285 175.199 174.900 0.023 0.000 0.982 29 G CA -0.132 44.986 45.100 0.030 0.000 0.641 29 G HN 0.536 nan 8.290 nan 0.000 0.527 30 K N 0.798 121.212 120.400 0.023 0.000 2.098 30 K HA 0.709 5.015 4.320 -0.023 0.000 0.257 30 K C 0.795 177.398 176.600 0.004 0.000 0.999 30 K CA 0.204 56.499 56.287 0.012 0.000 0.924 30 K CB 1.359 33.865 32.500 0.010 0.000 1.028 30 K HN 0.580 nan 8.250 nan 0.000 0.466 31 A N 1.303 124.121 122.820 -0.003 0.000 2.366 31 A HA 0.147 4.453 4.320 -0.023 0.000 0.249 31 A C 1.531 179.102 177.584 -0.021 0.000 1.084 31 A CA -0.459 51.572 52.037 -0.010 0.000 0.794 31 A CB 0.239 19.233 19.000 -0.010 0.000 1.034 31 A HN 0.462 nan 8.150 nan 0.000 0.491 32 V N 1.786 121.683 119.914 -0.027 0.000 2.282 32 V HA -0.328 3.779 4.120 -0.023 0.000 0.249 32 V C 2.988 179.050 176.094 -0.053 0.000 1.057 32 V CA 2.757 65.030 62.300 -0.044 0.000 1.032 32 V CB -1.595 30.201 31.823 -0.046 0.000 0.645 32 V HN 1.015 nan 8.190 nan 0.000 0.447 33 A N 0.103 122.898 122.820 -0.042 0.000 1.892 33 A HA -0.205 4.101 4.320 -0.023 0.000 0.218 33 A C 2.448 180.004 177.584 -0.046 0.000 1.188 33 A CA 2.573 54.584 52.037 -0.043 0.000 0.631 33 A CB -0.958 18.023 19.000 -0.032 0.000 0.822 33 A HN 0.624 nan 8.150 nan 0.000 0.447 34 A N -0.339 122.458 122.820 -0.037 0.000 1.902 34 A HA 0.152 4.459 4.320 -0.023 0.000 0.217 34 A C 2.538 180.091 177.584 -0.052 0.000 1.181 34 A CA 2.260 54.277 52.037 -0.035 0.000 0.623 34 A CB -1.098 17.890 19.000 -0.020 0.000 0.818 34 A HN 1.122 nan 8.150 nan 0.000 0.443 35 A N 0.027 122.809 122.820 -0.063 0.000 1.865 35 A HA -0.196 4.110 4.320 -0.023 0.000 0.217 35 A C 2.104 179.592 177.584 -0.160 0.000 1.191 35 A CA 1.872 53.851 52.037 -0.098 0.000 0.623 35 A CB -0.530 18.418 19.000 -0.087 0.000 0.826 35 A HN 0.544 nan 8.150 nan 0.000 0.444 36 K N -0.422 119.893 120.400 -0.142 0.000 2.113 36 K HA -0.209 4.098 4.320 -0.023 0.000 0.208 36 K C 2.168 178.677 176.600 -0.151 0.000 1.047 36 K CA 1.727 57.917 56.287 -0.162 0.000 0.928 36 K CB -0.190 32.238 32.500 -0.120 0.000 0.716 36 K HN 0.479 nan 8.250 nan 0.000 0.446 37 K N 0.893 121.228 120.400 -0.108 0.000 2.063 37 K HA -0.146 4.160 4.320 -0.023 0.000 0.208 37 K C 1.950 178.497 176.600 -0.088 0.000 1.048 37 K CA 1.227 57.466 56.287 -0.081 0.000 0.928 37 K CB 0.101 32.569 32.500 -0.053 0.000 0.713 37 K HN -0.058 nan 8.250 nan 0.000 0.442 38 V N 0.926 120.773 119.914 -0.112 0.000 2.407 38 V HA -0.190 3.916 4.120 -0.023 0.000 0.245 38 V C 2.121 178.097 176.094 -0.197 0.000 1.041 38 V CA 1.454 63.695 62.300 -0.100 0.000 1.040 38 V CB -0.289 31.499 31.823 -0.059 0.000 0.671 38 V HN 0.283 nan 8.190 nan 0.000 0.455 39 I N -0.138 120.186 120.570 -0.409 0.000 2.208 39 I HA -0.263 3.893 4.170 -0.023 0.000 0.245 39 I C 2.254 178.194 176.117 -0.296 0.000 1.097 39 I CA 1.669 62.572 61.300 -0.660 0.000 1.363 39 I CB -0.298 37.187 38.000 -0.859 0.000 1.051 39 I HN 0.241 nan 8.210 nan 0.000 0.413 40 L N 0.011 121.115 121.223 -0.199 0.000 2.362 40 L HA -0.184 4.143 4.340 -0.023 0.000 0.219 40 L C 2.576 179.420 176.870 -0.044 0.000 1.134 40 L CA 0.735 55.513 54.840 -0.104 0.000 0.807 40 L CB -0.475 41.527 42.059 -0.094 0.000 0.927 40 L HN 0.352 nan 8.230 nan 0.000 0.447 41 Q N -0.312 119.469 119.800 -0.031 0.000 2.096 41 Q HA -0.145 4.181 4.340 -0.023 0.000 0.197 41 Q C 1.595 177.631 176.000 0.059 0.000 0.964 41 Q CA 1.219 57.031 55.803 0.015 0.000 0.838 41 Q CB -0.048 28.703 28.738 0.023 0.000 0.906 41 Q HN 0.508 nan 8.270 nan 0.000 0.444 42 D N 0.486 120.950 120.400 0.108 0.000 2.162 42 D HA -0.042 4.584 4.640 -0.023 0.000 0.203 42 D C 0.589 176.996 176.300 0.179 0.000 0.967 42 D CA 0.902 55.028 54.000 0.209 0.000 0.840 42 D CB 0.311 41.399 40.800 0.480 0.000 0.972 42 D HN 0.021 nan 8.370 nan 0.000 0.482 43 K N 0.745 121.219 120.400 0.123 0.000 2.687 43 K HA 0.167 4.474 4.320 -0.023 0.000 0.197 43 K C -2.152 174.459 176.600 0.018 0.000 1.049 43 K CA -1.478 54.864 56.287 0.091 0.000 1.030 43 K CB 1.965 34.554 32.500 0.148 0.000 1.261 43 K HN -0.262 nan 8.250 nan 0.000 0.565 44 P HA -0.188 nan 4.420 nan 0.000 0.217 44 P C -0.217 177.075 177.300 -0.013 0.000 1.148 44 P CA 1.334 64.431 63.100 -0.005 0.000 0.828 44 P CB 0.249 31.951 31.700 0.003 0.000 0.783 45 E N -0.641 119.557 120.200 -0.004 0.000 2.423 45 E HA 0.366 4.702 4.350 -0.023 0.000 0.198 45 E C 0.331 176.919 176.600 -0.019 0.000 1.038 45 E CA -0.571 55.822 56.400 -0.012 0.000 1.011 45 E CB 0.077 29.775 29.700 -0.003 0.000 1.118 45 E HN 0.157 nan 8.360 nan 0.000 0.451 46 A N 1.746 124.548 122.820 -0.030 0.000 2.462 46 A HA 0.064 4.370 4.320 -0.023 0.000 0.243 46 A C 0.261 177.810 177.584 -0.057 0.000 1.076 46 A CA -0.162 51.849 52.037 -0.043 0.000 0.773 46 A CB 0.335 19.290 19.000 -0.075 0.000 1.010 46 A HN 0.167 nan 8.150 nan 0.000 0.493 47 Q N 2.087 121.853 119.800 -0.057 0.000 2.377 47 Q HA 0.514 4.840 4.340 -0.023 0.000 0.249 47 Q C -1.231 174.719 176.000 -0.082 0.000 1.005 47 Q CA 0.364 56.129 55.803 -0.063 0.000 0.912 47 Q CB 0.036 28.741 28.738 -0.056 0.000 1.223 47 Q HN 0.538 nan 8.270 nan 0.000 0.459 48 I N 5.840 126.354 120.570 -0.093 0.000 2.312 48 I HA 0.390 4.547 4.170 -0.023 0.000 0.290 48 I C -0.276 175.772 176.117 -0.114 0.000 1.008 48 I CA -0.664 60.566 61.300 -0.116 0.000 1.226 48 I CB 0.932 38.852 38.000 -0.133 0.000 1.371 48 I HN 0.595 nan 8.210 nan 0.000 0.468 49 I N 6.539 127.027 120.570 -0.136 0.000 2.530 49 I HA 0.435 4.591 4.170 -0.023 0.000 0.297 49 I C -0.533 175.464 176.117 -0.199 0.000 1.011 49 I CA -0.932 60.281 61.300 -0.146 0.000 1.107 49 I CB 2.321 40.238 38.000 -0.139 0.000 1.285 49 I HN 0.172 nan 8.210 nan 0.000 0.436 50 V N 6.931 126.741 119.914 -0.172 0.000 2.417 50 V HA 0.553 4.659 4.120 -0.023 0.000 0.291 50 V C -0.218 175.769 176.094 -0.178 0.000 1.024 50 V CA -0.500 61.691 62.300 -0.183 0.000 0.861 50 V CB 1.632 33.386 31.823 -0.115 0.000 0.985 50 V HN 0.465 nan 8.190 nan 0.000 0.436 51 L N 5.830 126.911 121.223 -0.237 0.000 2.409 51 L HA 0.586 4.912 4.340 -0.023 0.000 0.262 51 L C -2.664 174.205 176.870 -0.002 0.000 0.992 51 L CA -2.042 52.718 54.840 -0.133 0.000 0.817 51 L CB 3.292 45.234 42.059 -0.195 0.000 1.350 51 L HN 0.393 nan 8.230 nan 0.000 0.411 52 P HA 0.015 nan 4.420 nan 0.000 0.271 52 P C -0.278 177.158 177.300 0.227 0.000 1.216 52 P CA -0.037 63.126 63.100 0.106 0.000 0.776 52 P CB 0.960 32.701 31.700 0.069 0.000 0.881 53 V N 3.229 123.272 119.914 0.215 0.000 2.763 53 V HA 0.291 4.397 4.120 -0.023 0.000 0.306 53 V C 1.479 177.629 176.094 0.095 0.000 1.059 53 V CA 2.094 64.519 62.300 0.209 0.000 1.138 53 V CB -0.282 31.617 31.823 0.126 0.000 0.940 53 V HN 1.007 nan 8.190 nan 0.000 0.489 54 G N 3.671 112.471 108.800 0.001 0.000 2.213 54 G HA2 -0.226 3.720 3.960 -0.023 0.000 0.236 54 G HA3 -0.226 3.720 3.960 -0.023 0.000 0.236 54 G C 0.360 175.272 174.900 0.020 0.000 0.991 54 G CA 0.144 45.234 45.100 -0.016 0.000 0.629 54 G HN 1.055 nan 8.290 nan 0.000 0.517 55 T N 3.275 117.892 114.554 0.105 0.000 2.902 55 T HA 0.418 4.754 4.350 -0.023 0.000 0.301 55 T C 0.921 175.680 174.700 0.098 0.000 1.012 55 T CA 0.103 62.281 62.100 0.131 0.000 1.151 55 T CB 0.897 69.892 68.868 0.212 0.000 0.946 55 T HN 0.240 nan 8.240 nan 0.000 0.542 56 I N 5.056 125.663 120.570 0.063 0.000 2.471 56 I HA 0.208 4.364 4.170 -0.023 0.000 0.286 56 I C 0.731 176.893 176.117 0.074 0.000 1.079 56 I CA -0.202 61.124 61.300 0.043 0.000 1.398 56 I CB -0.221 37.795 38.000 0.027 0.000 1.403 56 I HN 0.405 nan 8.210 nan 0.000 0.530 57 V N 3.178 123.138 119.914 0.077 0.000 3.113 57 V HA 0.812 4.918 4.120 -0.023 0.000 0.316 57 V C 0.262 176.396 176.094 0.067 0.000 1.125 57 V CA -0.750 61.610 62.300 0.099 0.000 1.026 57 V CB 1.575 33.506 31.823 0.180 0.000 1.080 57 V HN 0.817 nan 8.190 nan 0.000 0.444 58 T N -2.325 112.268 114.554 0.065 0.000 2.824 58 T HA 0.573 4.909 4.350 -0.023 0.000 0.277 58 T C 0.952 175.690 174.700 0.063 0.000 0.975 58 T CA 0.174 62.305 62.100 0.052 0.000 0.966 58 T CB 1.425 70.319 68.868 0.043 0.000 1.054 58 T HN 1.641 nan 8.240 nan 0.000 0.533 59 M N -0.506 119.129 119.600 0.058 0.000 2.561 59 M HA 0.292 4.759 4.480 -0.023 0.000 0.238 59 M C 0.653 177.009 176.300 0.093 0.000 1.131 59 M CA 0.494 55.837 55.300 0.071 0.000 1.046 59 M CB -1.551 31.080 32.600 0.053 0.000 1.532 59 M HN 0.918 nan 8.290 nan 0.000 0.497 60 E N -0.267 119.982 120.200 0.081 0.000 2.442 60 E HA 0.262 4.598 4.350 -0.023 0.000 0.262 60 E C -0.761 175.917 176.600 0.129 0.000 1.004 60 E CA -0.193 56.263 56.400 0.093 0.000 0.928 60 E CB -0.119 29.616 29.700 0.058 0.000 0.937 60 E HN 0.619 nan 8.360 nan 0.000 0.446 61 Y N 2.356 122.673 120.300 0.029 0.000 2.353 61 Y HA 0.336 4.888 4.550 0.004 0.000 0.340 61 Y C -0.599 175.320 175.900 0.031 0.000 0.972 61 Y CA -0.864 57.255 58.100 0.033 0.000 1.157 61 Y CB 0.908 39.384 38.460 0.028 0.000 1.157 61 Y HN 0.376 nan 8.280 nan 0.000 0.495 62 R N 7.767 127.951 120.500 -0.526 0.000 2.358 62 R HA 0.232 4.559 4.340 -0.023 0.000 0.309 62 R C 0.768 176.743 176.300 -0.541 0.000 1.026 62 R CA -0.365 55.516 56.100 -0.366 0.000 0.909 62 R CB 1.236 31.430 30.300 -0.176 0.000 1.153 62 R HN 1.008 nan 8.270 nan 0.000 0.515 63 I N 2.272 122.572 120.570 -0.449 0.000 2.567 63 I HA -0.271 3.885 4.170 -0.023 0.000 0.257 63 I C 1.596 177.647 176.117 -0.109 0.000 1.184 63 I CA 1.617 62.762 61.300 -0.258 0.000 1.451 63 I CB 0.230 38.239 38.000 0.016 0.000 1.089 63 I HN 0.565 nan 8.210 nan 0.000 0.441 64 D N 0.131 120.472 120.400 -0.100 0.000 2.305 64 D HA -0.145 4.481 4.640 -0.023 0.000 0.206 64 D C 1.284 177.550 176.300 -0.057 0.000 0.974 64 D CA 0.029 53.998 54.000 -0.052 0.000 0.871 64 D CB -0.035 40.739 40.800 -0.044 0.000 0.947 64 D HN 0.283 nan 8.370 nan 0.000 0.516 65 R N 0.528 120.972 120.500 -0.093 0.000 2.486 65 R HA 0.454 4.781 4.340 -0.023 0.000 0.286 65 R C -1.397 174.876 176.300 -0.045 0.000 0.999 65 R CA -0.513 55.541 56.100 -0.078 0.000 0.993 65 R CB 1.662 31.906 30.300 -0.095 0.000 1.084 65 R HN -0.156 nan 8.270 nan 0.000 0.487 66 V N 4.981 124.867 119.914 -0.047 0.000 2.462 66 V HA 0.368 4.474 4.120 -0.023 0.000 0.288 66 V C -0.536 175.505 176.094 -0.089 0.000 1.020 66 V CA -0.801 61.484 62.300 -0.026 0.000 0.857 66 V CB 1.480 33.265 31.823 -0.063 0.000 1.013 66 V HN 0.812 nan 8.190 nan 0.000 0.431 67 R N 4.719 125.167 120.500 -0.086 0.000 2.349 67 R HA 0.681 5.007 4.340 -0.023 0.000 0.299 67 R C -0.997 175.131 176.300 -0.287 0.000 1.027 67 R CA -0.522 55.420 56.100 -0.263 0.000 0.958 67 R CB 1.406 31.454 30.300 -0.420 0.000 1.047 67 R HN 0.556 nan 8.270 nan 0.000 0.468 68 L N 4.448 125.451 121.223 -0.367 0.000 2.276 68 L HA 0.398 4.724 4.340 -0.023 0.000 0.286 68 L C -0.781 175.884 176.870 -0.342 0.000 1.024 68 L CA -0.546 54.156 54.840 -0.231 0.000 0.826 68 L CB 0.601 42.573 42.059 -0.145 0.000 1.211 68 L HN 0.452 nan 8.230 nan 0.000 0.422 69 F N 3.522 123.477 119.950 0.008 0.000 2.404 69 F HA 0.396 4.908 4.527 -0.027 0.000 0.358 69 F C 0.501 176.305 175.800 0.006 0.000 1.120 69 F CA -0.682 57.323 58.000 0.009 0.000 1.144 69 F CB 1.343 40.352 39.000 0.016 0.000 1.133 69 F HN 0.174 nan 8.300 nan 0.000 0.495 70 V N 0.093 120.083 119.914 0.126 0.000 2.815 70 V HA 0.701 4.807 4.120 -0.023 0.000 0.314 70 V C -0.530 175.609 176.094 0.075 0.000 1.064 70 V CA -0.991 61.354 62.300 0.075 0.000 0.952 70 V CB 1.792 33.628 31.823 0.023 0.000 1.020 70 V HN 0.617 nan 8.190 nan 0.000 0.439 71 D N 1.819 122.251 120.400 0.053 0.000 2.506 71 D HA 0.272 4.899 4.640 -0.023 0.000 0.272 71 D C 0.888 177.206 176.300 0.029 0.000 1.214 71 D CA -0.495 53.530 54.000 0.042 0.000 1.067 71 D CB 1.011 41.832 40.800 0.035 0.000 1.117 71 D HN 0.289 nan 8.370 nan 0.000 0.578 72 K N -1.069 119.345 120.400 0.023 0.000 2.442 72 K HA 0.096 4.402 4.320 -0.023 0.000 0.198 72 K C 1.485 178.092 176.600 0.012 0.000 1.042 72 K CA 0.486 56.783 56.287 0.017 0.000 0.958 72 K CB -0.903 31.606 32.500 0.015 0.000 0.766 72 K HN 0.435 nan 8.250 nan 0.000 0.474 73 L N -0.225 121.006 121.223 0.013 0.000 2.607 73 L HA 0.210 4.536 4.340 -0.023 0.000 0.228 73 L C 0.246 177.121 176.870 0.007 0.000 1.123 73 L CA 0.121 54.966 54.840 0.009 0.000 0.890 73 L CB 0.002 42.067 42.059 0.010 0.000 1.103 73 L HN 0.201 nan 8.230 nan 0.000 0.468 74 D N 0.344 120.749 120.400 0.009 0.000 2.981 74 D HA -0.168 4.458 4.640 -0.023 0.000 0.223 74 D C -0.174 176.128 176.300 0.005 0.000 1.151 74 D CA 0.509 54.511 54.000 0.004 0.000 0.827 74 D CB -0.616 40.182 40.800 -0.003 0.000 1.101 74 D HN 0.236 nan 8.370 nan 0.000 0.426 75 N N 0.372 119.080 118.700 0.013 0.000 2.430 75 N HA 0.302 5.029 4.740 -0.023 0.000 0.298 75 N C 0.398 175.926 175.510 0.029 0.000 1.130 75 N CA -0.609 52.450 53.050 0.016 0.000 0.894 75 N CB 0.807 39.304 38.487 0.017 0.000 1.209 75 N HN 0.021 nan 8.380 nan 0.000 0.503 76 I N 1.487 122.075 120.570 0.030 0.000 2.742 76 I HA -0.054 4.102 4.170 -0.023 0.000 0.287 76 I C 1.384 177.541 176.117 0.066 0.000 1.186 76 I CA 0.277 61.608 61.300 0.052 0.000 1.417 76 I CB -0.452 37.578 38.000 0.048 0.000 1.377 76 I HN 0.602 nan 8.210 nan 0.000 0.556 77 A N 6.592 129.467 122.820 0.092 0.000 2.197 77 A HA 0.200 4.506 4.320 -0.023 0.000 0.210 77 A C 0.769 178.401 177.584 0.080 0.000 1.180 77 A CA 0.214 52.299 52.037 0.079 0.000 0.846 77 A CB 0.304 19.351 19.000 0.078 0.000 0.884 77 A HN 0.768 nan 8.150 nan 0.000 0.487 78 Q N -0.921 118.950 119.800 0.118 0.000 2.456 78 Q HA 0.466 4.792 4.340 -0.023 0.000 0.284 78 Q C -1.294 174.790 176.000 0.139 0.000 1.061 78 Q CA -0.951 54.913 55.803 0.102 0.000 0.799 78 Q CB 2.699 31.477 28.738 0.066 0.000 1.445 78 Q HN 0.028 nan 8.270 nan 0.000 0.411 79 V N 3.160 123.143 119.914 0.116 0.000 2.475 79 V HA 0.049 4.155 4.120 -0.023 0.000 0.292 79 V C -2.117 174.097 176.094 0.201 0.000 1.003 79 V CA -0.630 61.755 62.300 0.142 0.000 1.120 79 V CB -0.339 31.545 31.823 0.102 0.000 0.937 79 V HN 0.591 nan 8.190 nan 0.000 0.476 80 P HA 0.536 nan 4.420 nan 0.000 0.271 80 P C -0.199 177.340 177.300 0.397 0.000 1.216 80 P CA 0.257 63.529 63.100 0.287 0.000 0.771 80 P CB 0.519 32.357 31.700 0.230 0.000 0.864 81 R N 1.584 122.292 120.500 0.347 0.000 2.707 81 R HA 0.544 4.870 4.340 -0.023 0.000 0.272 81 R C -0.953 175.524 176.300 0.294 0.000 1.011 81 R CA -0.714 55.576 56.100 0.317 0.000 0.893 81 R CB 0.291 30.709 30.300 0.197 0.000 1.233 81 R HN 0.324 nan 8.270 nan 0.000 0.464 82 V N 1.703 121.788 119.914 0.284 0.000 2.585 82 V HA 0.676 4.782 4.120 -0.023 0.000 0.296 82 V C 1.260 177.412 176.094 0.097 0.000 1.035 82 V CA 1.333 63.745 62.300 0.186 0.000 1.084 82 V CB 0.770 32.703 31.823 0.184 0.000 0.953 82 V HN 1.630 nan 8.190 nan 0.000 0.483 83 G N 0.000 108.746 108.800 -0.090 0.000 5.446 83 G HA2 0.000 3.946 3.960 -0.023 0.000 0.244 83 G HA3 0.000 3.946 3.960 -0.023 0.000 0.244 83 G CA 0.000 44.971 45.100 -0.215 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925