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 3ie9_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFLRG DATA SEQUENCE KVVVE 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.249 176.300 -0.084 0.000 2.045 1 D CA 0.000 53.959 54.000 -0.068 0.000 0.868 1 D CB 0.000 40.739 40.800 -0.102 0.000 0.688 2 K N -0.362 119.955 120.400 -0.139 0.000 2.387 2 K HA 0.658 4.978 4.320 -0.000 0.000 0.203 2 K C -0.103 176.325 176.600 -0.287 0.000 1.030 2 K CA -0.115 56.079 56.287 -0.154 0.000 1.099 2 K CB 1.454 33.873 32.500 -0.135 0.000 0.863 2 K HN 0.363 nan 8.250 nan 0.000 0.529 3 A N 0.827 123.438 122.820 -0.348 0.000 2.610 3 A HA 0.566 4.886 4.320 -0.000 0.000 0.291 3 A C -0.710 176.668 177.584 -0.344 0.000 1.086 3 A CA -0.707 51.045 52.037 -0.475 0.000 0.677 3 A CB 1.297 19.758 19.000 -0.900 0.000 1.278 3 A HN 0.080 nan 8.150 nan 0.000 0.414 4 T N -1.307 113.054 114.554 -0.322 0.000 2.930 4 T HA 0.770 5.120 4.350 -0.000 0.000 0.290 4 T C -0.585 173.968 174.700 -0.245 0.000 1.052 4 T CA -0.538 61.424 62.100 -0.229 0.000 1.017 4 T CB 1.134 69.907 68.868 -0.157 0.000 1.137 4 T HN 0.573 nan 8.240 nan 0.000 0.511 5 I N 2.503 122.966 120.570 -0.178 0.000 2.359 5 I HA 0.293 4.462 4.170 -0.000 0.000 0.284 5 I C -1.670 174.369 176.117 -0.130 0.000 1.018 5 I CA -2.347 58.850 61.300 -0.171 0.000 1.173 5 I CB 1.747 39.694 38.000 -0.088 0.000 1.326 5 I HN 0.516 nan 8.210 nan 0.000 0.462 6 P HA -0.104 nan 4.420 nan 0.000 0.216 6 P C 0.360 177.603 177.300 -0.095 0.000 1.153 6 P CA 1.012 64.039 63.100 -0.122 0.000 0.848 6 P CB 0.293 31.910 31.700 -0.138 0.000 0.787 7 S N -0.856 114.814 115.700 -0.050 0.000 2.733 7 S HA 0.175 4.644 4.470 -0.000 0.000 0.294 7 S C 0.788 175.494 174.600 0.176 0.000 1.149 7 S CA -0.624 57.603 58.200 0.044 0.000 1.034 7 S CB 0.713 63.946 63.200 0.054 0.000 1.015 7 S HN -0.146 nan 8.310 nan 0.000 0.486 8 E N 2.252 122.538 120.200 0.144 0.000 2.204 8 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 8 E C 0.314 177.049 176.600 0.226 0.000 0.989 8 E CA 0.695 57.205 56.400 0.183 0.000 0.824 8 E CB 0.103 29.854 29.700 0.085 0.000 0.756 8 E HN 0.491 nan 8.360 nan 0.000 0.477 9 S N 0.806 116.635 115.700 0.214 0.000 2.638 9 S HA 0.412 4.882 4.470 -0.000 0.000 0.298 9 S C -2.472 172.312 174.600 0.307 0.000 1.111 9 S CA -1.400 56.911 58.200 0.185 0.000 1.027 9 S CB 1.812 65.086 63.200 0.122 0.000 1.064 9 S HN -0.115 nan 8.310 nan 0.000 0.525 10 P HA 0.330 nan 4.420 nan 0.000 0.270 10 P C -0.949 176.478 177.300 0.212 0.000 1.223 10 P CA -0.171 63.016 63.100 0.145 0.000 0.785 10 P CB 0.235 31.945 31.700 0.017 0.000 0.923 11 F N -1.390 118.629 119.950 0.115 0.000 2.675 11 F HA 0.823 5.349 4.527 -0.001 0.000 0.324 11 F C -0.544 175.301 175.800 0.074 0.000 1.106 11 F CA -2.200 55.847 58.000 0.078 0.000 0.970 11 F CB 0.277 39.316 39.000 0.065 0.000 1.385 11 F HN 0.252 nan 8.300 nan 0.000 0.489 12 A N 0.564 123.536 122.820 0.253 0.000 2.492 12 A HA 0.527 4.846 4.320 -0.000 0.000 0.254 12 A C 1.185 178.853 177.584 0.140 0.000 1.091 12 A CA 0.073 52.193 52.037 0.138 0.000 0.768 12 A CB -0.155 18.924 19.000 0.132 0.000 1.028 12 A HN 1.426 nan 8.150 nan 0.000 0.498 13 A N 2.905 125.752 122.820 0.045 0.000 2.019 13 A HA 0.117 4.437 4.320 -0.000 0.000 0.219 13 A C 2.242 179.881 177.584 0.092 0.000 1.164 13 A CA 2.038 54.101 52.037 0.044 0.000 0.644 13 A CB -0.686 18.328 19.000 0.023 0.000 0.805 13 A HN 1.704 nan 8.150 nan 0.000 0.449 14 A N -0.113 122.760 122.820 0.089 0.000 2.070 14 A HA -0.138 4.181 4.320 -0.000 0.000 0.220 14 A C 1.762 179.403 177.584 0.096 0.000 1.159 14 A CA 1.468 53.553 52.037 0.079 0.000 0.656 14 A CB -0.426 18.612 19.000 0.063 0.000 0.800 14 A HN 0.673 nan 8.150 nan 0.000 0.453 15 E N -0.326 119.961 120.200 0.146 0.000 2.358 15 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 15 E C -0.130 176.552 176.600 0.137 0.000 1.010 15 E CA 0.023 56.507 56.400 0.141 0.000 0.856 15 E CB -0.033 29.775 29.700 0.181 0.000 0.795 15 E HN 0.387 nan 8.360 nan 0.000 0.504 16 V N 2.052 122.069 119.914 0.172 0.000 2.637 16 V HA 0.150 4.270 4.120 -0.000 0.000 0.296 16 V C 0.460 176.601 176.094 0.078 0.000 1.046 16 V CA -0.365 62.021 62.300 0.143 0.000 1.066 16 V CB 0.963 32.873 31.823 0.144 0.000 0.968 16 V HN 0.147 nan 8.190 nan 0.000 0.483 17 A N 4.184 127.036 122.820 0.054 0.000 2.371 17 A HA 0.331 4.651 4.320 -0.000 0.000 0.257 17 A C 0.141 177.741 177.584 0.028 0.000 1.089 17 A CA -0.620 51.437 52.037 0.033 0.000 0.794 17 A CB 0.030 19.041 19.000 0.019 0.000 1.029 17 A HN 0.847 nan 8.150 nan 0.000 0.488 18 D N 0.540 120.954 120.400 0.022 0.000 2.443 18 D HA 0.365 5.005 4.640 -0.000 0.000 0.239 18 D C 1.343 177.649 176.300 0.011 0.000 1.136 18 D CA 1.809 55.819 54.000 0.017 0.000 0.879 18 D CB 0.703 41.511 40.800 0.014 0.000 1.195 18 D HN 1.104 nan 8.370 nan 0.000 0.443 19 G N 0.752 109.556 108.800 0.008 0.000 2.179 19 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 19 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 19 G C 0.557 175.457 174.900 -0.000 0.000 0.977 19 G CA 0.378 45.480 45.100 0.003 0.000 0.641 19 G HN 0.877 nan 8.290 nan 0.000 0.533 20 A N -0.015 122.807 122.820 0.003 0.000 2.425 20 A HA 0.627 4.946 4.320 -0.000 0.000 0.242 20 A C 0.745 178.318 177.584 -0.018 0.000 1.077 20 A CA 0.068 52.104 52.037 -0.002 0.000 0.781 20 A CB 0.213 19.220 19.000 0.012 0.000 1.020 20 A HN 0.844 nan 8.150 nan 0.000 0.494 21 I N 1.904 122.454 120.570 -0.034 0.000 2.505 21 I HA 0.162 4.332 4.170 -0.000 0.000 0.287 21 I C -0.516 175.535 176.117 -0.110 0.000 1.104 21 I CA 0.284 61.545 61.300 -0.066 0.000 1.387 21 I CB 0.250 38.206 38.000 -0.072 0.000 1.404 21 I HN 0.211 nan 8.210 nan 0.000 0.528 22 V N 7.548 127.400 119.914 -0.104 0.000 2.656 22 V HA 0.373 4.493 4.120 -0.000 0.000 0.307 22 V C -0.155 175.851 176.094 -0.147 0.000 1.051 22 V CA -0.701 61.526 62.300 -0.122 0.000 0.893 22 V CB 2.345 34.143 31.823 -0.041 0.000 0.999 22 V HN 0.338 nan 8.190 nan 0.000 0.426 23 V N 3.889 123.659 119.914 -0.240 0.000 2.334 23 V HA 0.393 4.513 4.120 -0.000 0.000 0.281 23 V C -0.268 175.877 176.094 0.086 0.000 1.016 23 V CA -0.699 61.525 62.300 -0.128 0.000 0.832 23 V CB 1.456 33.068 31.823 -0.352 0.000 0.999 23 V HN 0.825 nan 8.190 nan 0.000 0.439 24 D N 4.980 125.454 120.400 0.124 0.000 2.302 24 D HA 0.461 5.101 4.640 -0.000 0.000 0.248 24 D C -0.288 176.132 176.300 0.200 0.000 1.094 24 D CA 0.033 54.120 54.000 0.145 0.000 0.897 24 D CB 2.426 43.278 40.800 0.086 0.000 1.200 24 D HN 0.358 nan 8.370 nan 0.000 0.429 25 I N 0.978 121.648 120.570 0.167 0.000 2.378 25 I HA 0.608 4.777 4.170 -0.000 0.000 0.291 25 I C -0.025 176.074 176.117 -0.031 0.000 0.992 25 I CA -0.583 60.730 61.300 0.021 0.000 1.154 25 I CB 1.696 39.662 38.000 -0.056 0.000 1.315 25 I HN 0.284 nan 8.210 nan 0.000 0.448 26 A N 5.004 127.770 122.820 -0.091 0.000 2.594 26 A HA 0.539 4.859 4.320 -0.000 0.000 0.296 26 A C -0.368 177.179 177.584 -0.062 0.000 1.056 26 A CA -0.843 51.174 52.037 -0.035 0.000 0.693 26 A CB 1.208 20.213 19.000 0.008 0.000 1.278 26 A HN 0.682 nan 8.150 nan 0.000 0.408 27 K N 2.646 123.029 120.400 -0.028 0.000 3.071 27 K HA -0.199 4.121 4.320 -0.000 0.000 0.262 27 K C 0.215 176.769 176.600 -0.077 0.000 0.977 27 K CA 1.051 57.317 56.287 -0.036 0.000 0.721 27 K CB -1.731 30.753 32.500 -0.027 0.000 1.293 27 K HN 1.625 nan 8.250 nan 0.000 0.475 28 M N -2.725 116.802 119.600 -0.121 0.000 2.461 28 M HA -0.205 4.274 4.480 -0.000 0.000 0.203 28 M C -0.317 175.847 176.300 -0.227 0.000 0.428 28 M CA 1.616 56.802 55.300 -0.190 0.000 0.509 28 M CB -2.092 30.436 32.600 -0.120 0.000 1.851 28 M HN 0.377 nan 8.290 nan 0.000 0.834 29 K N -0.559 119.687 120.400 -0.256 0.000 2.464 29 K HA 0.573 4.892 4.320 -0.000 0.000 0.253 29 K C -0.958 175.508 176.600 -0.224 0.000 0.933 29 K CA -0.666 55.502 56.287 -0.198 0.000 0.801 29 K CB 1.858 34.321 32.500 -0.062 0.000 1.271 29 K HN -0.073 nan 8.250 nan 0.000 0.430 30 Y N 2.113 122.441 120.300 0.046 0.000 2.486 30 Y HA 0.019 4.569 4.550 -0.001 0.000 0.348 30 Y C 1.307 177.267 175.900 0.099 0.000 1.000 30 Y CA -0.042 58.139 58.100 0.134 0.000 1.253 30 Y CB 0.482 39.094 38.460 0.252 0.000 1.140 30 Y HN 0.643 nan 8.280 nan 0.000 0.526 31 E N 1.444 121.771 120.200 0.211 0.000 2.333 31 E HA -0.090 4.259 4.350 -0.000 0.000 0.198 31 E C -0.118 176.555 176.600 0.123 0.000 1.007 31 E CA 0.979 57.454 56.400 0.124 0.000 0.845 31 E CB 0.099 29.851 29.700 0.086 0.000 0.766 31 E HN 0.517 nan 8.360 nan 0.000 0.507 32 T N 1.776 116.429 114.554 0.164 0.000 3.150 32 T HA 0.134 4.484 4.350 -0.000 0.000 0.383 32 T C -2.022 172.781 174.700 0.171 0.000 1.313 32 T CA -1.215 60.963 62.100 0.130 0.000 1.235 32 T CB 1.521 70.438 68.868 0.082 0.000 1.088 32 T HN -0.004 nan 8.240 nan 0.000 0.556 33 P HA -0.021 nan 4.420 nan 0.000 0.221 33 P C 0.300 177.648 177.300 0.079 0.000 1.150 33 P CA 0.830 64.014 63.100 0.139 0.000 0.800 33 P CB 0.616 32.382 31.700 0.109 0.000 0.787 34 E N 0.140 120.391 120.200 0.085 0.000 2.255 34 E HA 0.342 4.691 4.350 -0.000 0.000 0.245 34 E C -1.324 175.330 176.600 0.091 0.000 0.909 34 E CA -0.923 55.516 56.400 0.064 0.000 0.747 34 E CB 0.361 30.107 29.700 0.077 0.000 1.215 34 E HN -0.116 nan 8.360 nan 0.000 0.424 35 L N 4.971 126.215 121.223 0.035 0.000 2.275 35 L HA 0.317 4.656 4.340 -0.000 0.000 0.288 35 L C -1.030 175.789 176.870 -0.085 0.000 1.046 35 L CA -0.334 54.521 54.840 0.025 0.000 0.805 35 L CB 0.905 42.961 42.059 -0.005 0.000 1.193 35 L HN 0.538 nan 8.230 nan 0.000 0.426 36 H N 5.231 124.284 119.070 -0.029 0.000 2.519 36 H HA 0.605 5.162 4.556 0.000 0.000 0.316 36 H C -0.469 174.833 175.328 -0.043 0.000 1.065 36 H CA -0.350 55.677 56.048 -0.035 0.000 1.264 36 H CB 1.588 31.337 29.762 -0.021 0.000 1.413 36 H HN 0.598 nan 8.280 nan 0.000 0.465 37 V N 0.588 120.507 119.914 0.007 0.000 3.156 37 V HA 0.590 4.710 4.120 -0.000 0.000 0.310 37 V C -0.566 175.540 176.094 0.020 0.000 1.234 37 V CA -1.153 61.148 62.300 0.002 0.000 1.065 37 V CB 2.681 34.478 31.823 -0.042 0.000 1.088 37 V HN 0.533 nan 8.190 nan 0.000 0.451 38 K N 0.317 120.736 120.400 0.032 0.000 2.238 38 K HA 0.714 5.033 4.320 -0.000 0.000 0.239 38 K C -1.005 175.633 176.600 0.063 0.000 0.987 38 K CA -0.957 55.356 56.287 0.044 0.000 0.857 38 K CB 2.263 34.784 32.500 0.036 0.000 1.154 38 K HN 0.573 nan 8.250 nan 0.000 0.439 39 V N 1.764 121.719 119.914 0.068 0.000 2.644 39 V HA 0.004 4.124 4.120 -0.000 0.000 0.305 39 V C 1.351 177.483 176.094 0.064 0.000 1.053 39 V CA 2.045 64.394 62.300 0.082 0.000 1.186 39 V CB 0.216 32.080 31.823 0.068 0.000 0.895 39 V HN 1.156 nan 8.190 nan 0.000 0.490 40 G N 3.863 112.705 108.800 0.070 0.000 2.195 40 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.246 40 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.246 40 G C -0.038 174.888 174.900 0.043 0.000 0.984 40 G CA 0.061 45.185 45.100 0.041 0.000 0.633 40 G HN 0.679 nan 8.290 nan 0.000 0.525 41 D N 1.334 121.777 120.400 0.071 0.000 2.382 41 D HA 0.506 5.145 4.640 -0.000 0.000 0.245 41 D C 0.432 176.783 176.300 0.085 0.000 1.120 41 D CA 0.706 54.744 54.000 0.063 0.000 0.890 41 D CB 1.039 41.873 40.800 0.057 0.000 1.201 41 D HN 0.069 nan 8.370 nan 0.000 0.433 42 T N 1.688 116.264 114.554 0.037 0.000 2.749 42 T HA 0.379 4.729 4.350 -0.000 0.000 0.287 42 T C -0.040 174.661 174.700 0.002 0.000 0.970 42 T CA -0.593 61.518 62.100 0.019 0.000 0.980 42 T CB 0.956 69.814 68.868 -0.017 0.000 0.924 42 T HN -0.040 nan 8.240 nan 0.000 0.456 43 V N 4.108 124.025 119.914 0.005 0.000 2.427 43 V HA 0.509 4.629 4.120 -0.000 0.000 0.286 43 V C 0.314 176.260 176.094 -0.248 0.000 1.034 43 V CA -0.645 61.547 62.300 -0.180 0.000 0.893 43 V CB 1.828 33.495 31.823 -0.260 0.000 0.982 43 V HN 0.929 nan 8.190 nan 0.000 0.452 44 T N 4.386 118.767 114.554 -0.289 0.000 2.809 44 T HA 0.395 4.745 4.350 -0.000 0.000 0.284 44 T C -0.704 173.887 174.700 -0.181 0.000 0.992 44 T CA -0.303 61.740 62.100 -0.094 0.000 0.957 44 T CB 0.741 69.632 68.868 0.039 0.000 0.942 44 T HN 0.566 nan 8.240 nan 0.000 0.439 45 W N 3.672 125.015 121.300 0.072 0.000 2.365 45 W HA 0.558 5.219 4.660 0.001 0.000 0.316 45 W C -0.342 176.214 176.519 0.063 0.000 1.164 45 W CA -0.880 56.525 57.345 0.100 0.000 1.204 45 W CB 0.764 30.313 29.460 0.147 0.000 1.213 45 W HN 0.407 nan 8.180 nan 0.000 0.539 46 I N 3.493 124.212 120.570 0.249 0.000 2.418 46 I HA 0.074 4.243 4.170 -0.000 0.000 0.287 46 I C 0.032 176.249 176.117 0.167 0.000 1.008 46 I CA -0.834 60.553 61.300 0.145 0.000 1.104 46 I CB 1.590 39.637 38.000 0.079 0.000 1.264 46 I HN 0.238 nan 8.210 nan 0.000 0.438 47 N N 5.777 124.565 118.700 0.147 0.000 2.430 47 N HA 0.183 4.923 4.740 -0.000 0.000 0.265 47 N C 0.573 176.151 175.510 0.112 0.000 1.100 47 N CA -0.106 53.039 53.050 0.160 0.000 0.961 47 N CB 0.920 39.516 38.487 0.181 0.000 1.075 47 N HN 0.382 nan 8.380 nan 0.000 0.478 48 R N 1.671 122.234 120.500 0.105 0.000 2.334 48 R HA 0.112 4.452 4.340 -0.000 0.000 0.216 48 R C -0.092 176.251 176.300 0.071 0.000 0.905 48 R CA 0.183 56.328 56.100 0.075 0.000 1.064 48 R CB -0.159 30.177 30.300 0.060 0.000 1.046 48 R HN 0.760 nan 8.270 nan 0.000 0.508 49 E N -1.635 118.624 120.200 0.098 0.000 2.378 49 E HA 0.603 4.953 4.350 -0.000 0.000 0.265 49 E C -0.092 176.542 176.600 0.058 0.000 0.932 49 E CA -0.574 55.873 56.400 0.078 0.000 0.795 49 E CB 1.220 30.977 29.700 0.094 0.000 1.296 49 E HN -0.177 nan 8.360 nan 0.000 0.438 50 A N 0.909 123.746 122.820 0.028 0.000 2.066 50 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 50 A C 1.128 178.693 177.584 -0.030 0.000 1.157 50 A CA 0.619 52.657 52.037 0.003 0.000 0.670 50 A CB -0.431 18.570 19.000 0.002 0.000 0.804 50 A HN 0.595 nan 8.150 nan 0.000 0.453 51 M N 1.354 120.921 119.600 -0.055 0.000 2.227 51 M HA 0.298 4.778 4.480 -0.000 0.000 0.349 51 M C -2.754 173.352 176.300 -0.323 0.000 1.443 51 M CA -2.727 52.475 55.300 -0.163 0.000 1.110 51 M CB 0.260 32.745 32.600 -0.192 0.000 1.773 51 M HN -0.136 nan 8.290 nan 0.000 0.463 52 P HA 0.169 nan 4.420 nan 0.000 0.271 52 P C -1.292 175.788 177.300 -0.365 0.000 1.218 52 P CA 0.279 63.257 63.100 -0.203 0.000 0.780 52 P CB 0.485 32.125 31.700 -0.100 0.000 0.901 53 H N 1.321 120.423 119.070 0.053 0.000 2.928 53 H HA 0.429 4.985 4.556 -0.000 0.000 0.371 53 H C 0.006 175.345 175.328 0.018 0.000 1.186 53 H CA -0.419 55.672 56.048 0.071 0.000 1.134 53 H CB 2.293 32.103 29.762 0.080 0.000 1.824 53 H HN 0.493 nan 8.280 nan 0.000 0.554 54 N N -0.233 118.552 118.700 0.140 0.000 3.102 54 N HA 0.386 5.125 4.740 -0.000 0.000 0.299 54 N C -1.017 174.468 175.510 -0.042 0.000 1.482 54 N CA -0.666 52.369 53.050 -0.026 0.000 0.785 54 N CB 1.340 39.749 38.487 -0.131 0.000 1.680 54 N HN 0.317 nan 8.380 nan 0.000 0.594 55 V N -2.972 116.792 119.914 -0.249 0.000 2.555 55 V HA 0.622 4.742 4.120 -0.000 0.000 0.302 55 V C -0.887 175.059 176.094 -0.247 0.000 1.038 55 V CA -0.636 61.436 62.300 -0.380 0.000 0.887 55 V CB 1.073 32.294 31.823 -1.003 0.000 0.991 55 V HN 0.970 nan 8.190 nan 0.000 0.434 56 H N 3.951 122.760 119.070 -0.436 0.000 2.924 56 H HA 0.642 5.198 4.556 -0.001 0.000 0.333 56 H C -1.953 173.130 175.328 -0.408 0.000 0.979 56 H CA -0.880 54.939 56.048 -0.382 0.000 1.326 56 H CB 1.390 30.785 29.762 -0.612 0.000 1.600 56 H HN 0.679 nan 8.280 nan 0.000 0.520 57 F N 5.811 125.884 119.950 0.205 0.000 2.388 57 F HA 0.209 4.735 4.527 -0.001 0.000 0.358 57 F C 0.370 176.328 175.800 0.263 0.000 1.122 57 F CA -0.780 57.345 58.000 0.208 0.000 1.056 57 F CB 1.158 40.232 39.000 0.123 0.000 1.155 57 F HN 0.295 nan 8.300 nan 0.000 0.461 58 V N 1.163 121.278 119.914 0.335 0.000 3.319 58 V HA 0.700 4.820 4.120 -0.000 0.000 0.303 58 V C 0.602 176.827 176.094 0.218 0.000 1.094 58 V CA -1.267 61.192 62.300 0.264 0.000 1.106 58 V CB 0.486 32.396 31.823 0.146 0.000 1.099 58 V HN 0.905 nan 8.190 nan 0.000 0.476 59 A N 1.992 124.912 122.820 0.165 0.000 2.567 59 A HA 0.502 4.822 4.320 -0.000 0.000 0.240 59 A C 1.524 179.177 177.584 0.114 0.000 1.053 59 A CA 0.678 52.786 52.037 0.119 0.000 0.755 59 A CB -0.870 18.183 19.000 0.088 0.000 0.978 59 A HN 2.769 nan 8.150 nan 0.000 0.507 60 G N 1.012 109.878 108.800 0.109 0.000 2.313 60 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.215 60 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.215 60 G C 0.969 175.962 174.900 0.155 0.000 1.023 60 G CA 0.517 45.683 45.100 0.111 0.000 0.626 60 G HN 1.196 nan 8.290 nan 0.000 0.503 61 V N 1.035 121.072 119.914 0.205 0.000 2.283 61 V HA 0.146 4.266 4.120 -0.000 0.000 0.243 61 V C 2.474 178.729 176.094 0.268 0.000 1.039 61 V CA 2.240 64.728 62.300 0.312 0.000 1.016 61 V CB -0.345 31.738 31.823 0.433 0.000 0.650 61 V HN 0.378 nan 8.190 nan 0.000 0.449 62 L N -1.079 120.203 121.223 0.099 0.000 2.766 62 L HA 0.603 4.943 4.340 -0.000 0.000 0.242 62 L C 0.756 177.598 176.870 -0.048 0.000 1.136 62 L CA 0.552 55.337 54.840 -0.093 0.000 0.933 62 L CB 0.532 42.407 42.059 -0.306 0.000 1.241 62 L HN 0.481 nan 8.230 nan 0.000 0.522 63 G N -0.769 108.043 108.800 0.019 0.000 2.315 63 G HA2 0.062 4.021 3.960 -0.000 0.000 0.294 63 G HA3 0.062 4.021 3.960 -0.000 0.000 0.294 63 G C -0.341 174.582 174.900 0.038 0.000 1.300 63 G CA -0.537 44.573 45.100 0.015 0.000 0.843 63 G HN -0.093 nan 8.290 nan 0.000 0.527 64 E N -0.459 119.758 120.200 0.028 0.000 2.268 64 E HA 0.152 4.501 4.350 -0.000 0.000 0.195 64 E C 1.353 177.974 176.600 0.036 0.000 0.995 64 E CA 0.971 57.392 56.400 0.034 0.000 0.836 64 E CB 0.210 29.925 29.700 0.025 0.000 0.763 64 E HN 0.616 nan 8.360 nan 0.000 0.491 65 A N 1.165 124.001 122.820 0.027 0.000 2.306 65 A HA 0.596 4.915 4.320 -0.000 0.000 0.314 65 A C -0.078 177.533 177.584 0.045 0.000 1.164 65 A CA -0.349 51.704 52.037 0.027 0.000 0.822 65 A CB 0.922 19.925 19.000 0.006 0.000 1.130 65 A HN 0.139 nan 8.150 nan 0.000 0.496 66 A N 1.201 124.059 122.820 0.064 0.000 2.483 66 A HA 0.459 4.779 4.320 -0.000 0.000 0.238 66 A C -0.022 177.583 177.584 0.035 0.000 1.070 66 A CA -0.042 52.054 52.037 0.099 0.000 0.770 66 A CB -0.007 19.075 19.000 0.137 0.000 1.008 66 A HN 1.215 nan 8.150 nan 0.000 0.497 67 L N 2.494 123.760 121.223 0.072 0.000 2.297 67 L HA 0.332 4.672 4.340 -0.000 0.000 0.277 67 L C -0.419 176.423 176.870 -0.046 0.000 1.040 67 L CA -0.350 54.497 54.840 0.012 0.000 0.867 67 L CB 0.434 42.493 42.059 0.000 0.000 1.244 67 L HN 0.690 nan 8.230 nan 0.000 0.433 68 K N 4.461 124.727 120.400 -0.222 0.000 2.268 68 K HA 0.373 4.693 4.320 -0.000 0.000 0.276 68 K C 0.421 176.857 176.600 -0.274 0.000 1.080 68 K CA -0.488 55.547 56.287 -0.419 0.000 0.910 68 K CB 1.304 33.482 32.500 -0.537 0.000 1.163 68 K HN 0.648 nan 8.250 nan 0.000 0.465 69 G N 3.954 112.585 108.800 -0.282 0.000 2.594 69 G HA2 0.149 4.109 3.960 -0.000 0.000 0.243 69 G HA3 0.149 4.109 3.960 -0.000 0.000 0.243 69 G C -2.123 172.496 174.900 -0.468 0.000 1.229 69 G CA -0.916 43.894 45.100 -0.484 0.000 0.843 69 G HN 0.334 nan 8.290 nan 0.000 0.578 70 P HA 0.116 nan 4.420 nan 0.000 0.274 70 P C -0.099 177.034 177.300 -0.279 0.000 1.231 70 P CA -0.424 62.474 63.100 -0.336 0.000 0.790 70 P CB 0.785 32.321 31.700 -0.275 0.000 0.951 71 M N 2.372 121.874 119.600 -0.163 0.000 2.246 71 M HA 0.164 4.644 4.480 -0.000 0.000 0.350 71 M C 0.528 176.781 176.300 -0.078 0.000 1.406 71 M CA 0.782 56.019 55.300 -0.104 0.000 1.089 71 M CB -0.842 31.711 32.600 -0.078 0.000 1.782 71 M HN 0.366 nan 8.290 nan 0.000 0.457 72 M N 3.360 122.936 119.600 -0.039 0.000 2.180 72 M HA 0.289 4.769 4.480 -0.000 0.000 0.350 72 M C 0.384 176.688 176.300 0.007 0.000 1.125 72 M CA -0.248 55.048 55.300 -0.007 0.000 1.031 72 M CB 1.451 34.076 32.600 0.041 0.000 1.623 72 M HN 0.513 nan 8.290 nan 0.000 0.451 73 K N 1.571 121.971 120.400 -0.000 0.000 2.155 73 K HA 0.294 4.614 4.320 -0.000 0.000 0.237 73 K C -0.034 176.580 176.600 0.023 0.000 1.040 73 K CA -0.743 55.546 56.287 0.003 0.000 0.912 73 K CB 0.616 33.115 32.500 -0.001 0.000 1.137 73 K HN 0.488 nan 8.250 nan 0.000 0.498 74 K N 1.782 122.197 120.400 0.024 0.000 2.489 74 K HA -0.131 4.189 4.320 -0.000 0.000 0.278 74 K C -0.462 176.157 176.600 0.032 0.000 1.000 74 K CA 0.607 56.915 56.287 0.036 0.000 1.012 74 K CB 0.292 32.809 32.500 0.029 0.000 0.903 74 K HN 0.477 nan 8.250 nan 0.000 0.485 75 E N 1.111 121.334 120.200 0.038 0.000 2.791 75 E HA -0.255 4.094 4.350 -0.000 0.000 0.271 75 E C -0.864 175.743 176.600 0.012 0.000 1.044 75 E CA 1.076 57.494 56.400 0.030 0.000 0.814 75 E CB -1.138 28.581 29.700 0.031 0.000 1.400 75 E HN 0.696 nan 8.360 nan 0.000 0.423 76 Q N -0.897 118.903 119.800 0.001 0.000 2.215 76 Q HA 0.748 5.087 4.340 -0.000 0.000 0.256 76 Q C -0.186 175.753 176.000 -0.102 0.000 0.972 76 Q CA -0.119 55.653 55.803 -0.052 0.000 0.889 76 Q CB 2.109 30.828 28.738 -0.032 0.000 1.281 76 Q HN 0.209 nan 8.270 nan 0.000 0.456 77 A N 1.290 123.919 122.820 -0.318 0.000 2.527 77 A HA 0.742 5.062 4.320 -0.000 0.000 0.293 77 A C -2.119 175.143 177.584 -0.537 0.000 1.117 77 A CA -0.431 51.364 52.037 -0.403 0.000 0.723 77 A CB 1.524 20.213 19.000 -0.517 0.000 1.313 77 A HN 0.665 nan 8.150 nan 0.000 0.411 78 Y N 0.285 120.421 120.300 -0.272 0.000 2.442 78 Y HA 0.589 5.139 4.550 -0.000 0.000 0.330 78 Y C -0.667 175.411 175.900 0.297 0.000 1.100 78 Y CA -0.407 57.694 58.100 0.002 0.000 1.034 78 Y CB 2.005 40.493 38.460 0.047 0.000 1.285 78 Y HN 0.682 nan 8.280 nan 0.000 0.440 79 S N 5.581 121.172 115.700 -0.182 0.000 2.568 79 S HA 0.838 5.308 4.470 -0.000 0.000 0.302 79 S C -1.322 173.089 174.600 -0.316 0.000 1.082 79 S CA -0.776 57.385 58.200 -0.065 0.000 1.009 79 S CB 1.494 64.737 63.200 0.072 0.000 1.069 79 S HN 0.585 nan 8.310 nan 0.000 0.500 80 L N 1.357 122.534 121.223 -0.078 0.000 2.409 80 L HA 0.549 4.889 4.340 -0.000 0.000 0.262 80 L C -0.675 176.035 176.870 -0.268 0.000 0.992 80 L CA -0.676 54.005 54.840 -0.264 0.000 0.817 80 L CB 2.558 44.390 42.059 -0.379 0.000 1.350 80 L HN 0.521 nan 8.230 nan 0.000 0.411 81 T N 1.597 115.941 114.554 -0.349 0.000 2.758 81 T HA 0.531 4.881 4.350 -0.000 0.000 0.285 81 T C -0.595 173.884 174.700 -0.368 0.000 0.981 81 T CA -0.246 61.722 62.100 -0.221 0.000 0.965 81 T CB 0.415 69.198 68.868 -0.141 0.000 0.927 81 T HN 0.082 nan 8.240 nan 0.000 0.448 82 F N 2.583 122.477 119.950 -0.092 0.000 2.411 82 F HA 0.321 4.848 4.527 -0.000 0.000 0.355 82 F C 1.841 177.605 175.800 -0.061 0.000 1.117 82 F CA -0.736 57.200 58.000 -0.107 0.000 1.139 82 F CB 1.218 40.186 39.000 -0.054 0.000 1.120 82 F HN 0.624 nan 8.300 nan 0.000 0.493 83 T N -1.645 112.931 114.554 0.036 0.000 3.044 83 T HA 0.243 4.592 4.350 -0.000 0.000 0.260 83 T C 0.095 174.833 174.700 0.063 0.000 1.019 83 T CA -0.207 61.908 62.100 0.024 0.000 0.921 83 T CB -0.025 68.820 68.868 -0.038 0.000 1.053 83 T HN 0.580 nan 8.240 nan 0.000 0.533 84 E N 0.496 120.771 120.200 0.125 0.000 2.321 84 E HA 0.621 4.971 4.350 -0.000 0.000 0.278 84 E C -0.953 175.797 176.600 0.251 0.000 0.902 84 E CA -0.907 55.586 56.400 0.155 0.000 0.758 84 E CB 2.042 31.825 29.700 0.139 0.000 1.213 84 E HN 0.341 nan 8.360 nan 0.000 0.426 85 A N 2.407 125.327 122.820 0.167 0.000 2.498 85 A HA 0.612 4.932 4.320 -0.000 0.000 0.239 85 A C 0.596 178.247 177.584 0.111 0.000 1.068 85 A CA 1.079 53.194 52.037 0.131 0.000 0.766 85 A CB 0.158 19.198 19.000 0.066 0.000 1.003 85 A HN 0.809 nan 8.150 nan 0.000 0.497 86 G N -0.210 108.568 108.800 -0.037 0.000 2.343 86 G HA2 0.488 4.448 3.960 -0.000 0.000 0.289 86 G HA3 0.488 4.448 3.960 -0.000 0.000 0.289 86 G C -0.906 173.613 174.900 -0.636 0.000 1.295 86 G CA -0.048 44.844 45.100 -0.346 0.000 0.869 86 G HN 1.044 nan 8.290 nan 0.000 0.522 87 T N 0.526 114.575 114.554 -0.841 0.000 2.841 87 T HA 0.643 4.993 4.350 -0.000 0.000 0.285 87 T C -1.723 172.596 174.700 -0.635 0.000 0.991 87 T CA -0.134 61.607 62.100 -0.599 0.000 0.966 87 T CB 1.170 69.875 68.868 -0.271 0.000 0.962 87 T HN 0.462 nan 8.240 nan 0.000 0.438 88 Y N 1.226 121.600 120.300 0.122 0.000 2.327 88 Y HA 0.390 4.939 4.550 -0.001 0.000 0.325 88 Y C 0.032 176.123 175.900 0.319 0.000 0.999 88 Y CA -1.361 56.911 58.100 0.286 0.000 1.195 88 Y CB 0.905 39.632 38.460 0.444 0.000 1.132 88 Y HN 0.488 nan 8.280 nan 0.000 0.455 89 D N 2.597 123.183 120.400 0.310 0.000 2.304 89 D HA 0.279 4.918 4.640 -0.000 0.000 0.247 89 D C -0.569 175.780 176.300 0.081 0.000 1.089 89 D CA 0.371 54.443 54.000 0.119 0.000 0.910 89 D CB 0.959 41.780 40.800 0.034 0.000 1.199 89 D HN 0.559 nan 8.370 nan 0.000 0.426 90 Y N -1.352 118.801 120.300 -0.244 0.000 2.655 90 Y HA 0.587 5.137 4.550 -0.001 0.000 0.336 90 Y C -0.576 175.183 175.900 -0.234 0.000 1.154 90 Y CA -1.045 56.708 58.100 -0.579 0.000 1.055 90 Y CB 1.418 38.985 38.460 -1.488 0.000 1.295 90 Y HN 0.479 nan 8.280 nan 0.000 0.465 91 H N -0.376 118.614 119.070 -0.132 0.000 2.942 91 H HA 0.551 5.106 4.556 -0.001 0.000 0.316 91 H C -1.454 173.973 175.328 0.163 0.000 1.323 91 H CA -1.249 54.801 56.048 0.003 0.000 1.144 91 H CB 1.529 31.226 29.762 -0.107 0.000 1.866 91 H HN 1.071 nan 8.280 nan 0.000 0.545 92 C N 2.250 121.728 119.300 0.297 0.000 2.285 92 C HA 0.268 4.728 4.460 -0.000 0.000 0.335 92 C C 1.835 176.949 174.990 0.206 0.000 1.267 92 C CA 0.417 59.568 59.018 0.221 0.000 1.762 92 C CB -0.431 27.502 27.740 0.322 0.000 2.365 92 C HN 0.866 nan 8.230 nan 0.000 0.527 93 T N 6.068 120.678 114.554 0.093 0.000 2.624 93 T HA -0.112 4.237 4.350 -0.000 0.000 0.268 93 T C -0.677 174.061 174.700 0.064 0.000 1.041 93 T CA 2.480 64.677 62.100 0.162 0.000 1.159 93 T CB -0.880 68.076 68.868 0.147 0.000 0.863 93 T HN 0.802 nan 8.240 nan 0.000 0.434 94 P HA 0.021 nan 4.420 nan 0.000 0.231 94 P C -0.321 176.748 177.300 -0.384 0.000 1.168 94 P CA 1.026 63.938 63.100 -0.313 0.000 0.779 94 P CB -0.080 31.293 31.700 -0.544 0.000 0.844 95 H N -0.310 118.830 119.070 0.116 0.000 2.348 95 H HA 0.278 4.833 4.556 -0.000 0.000 0.232 95 H C -1.957 173.427 175.328 0.094 0.000 1.419 95 H CA -1.859 54.258 56.048 0.115 0.000 1.416 95 H CB 0.781 30.624 29.762 0.135 0.000 1.510 95 H HN 0.004 nan 8.280 nan 0.000 0.507 96 P HA -0.158 nan 4.420 nan 0.000 0.223 96 P C 0.522 177.630 177.300 -0.320 0.000 1.144 96 P CA 1.076 64.019 63.100 -0.262 0.000 0.783 96 P CB 0.069 31.427 31.700 -0.570 0.000 0.771 97 F N -1.628 118.335 119.950 0.020 0.000 2.789 97 F HA 0.132 4.659 4.527 -0.001 0.000 0.300 97 F C 1.131 176.940 175.800 0.014 0.000 1.132 97 F CA -0.150 57.849 58.000 -0.000 0.000 1.404 97 F CB -0.398 38.599 39.000 -0.005 0.000 1.114 97 F HN -0.153 nan 8.300 nan 0.000 0.584 98 L N 3.346 124.674 121.223 0.175 0.000 2.295 98 L HA 0.366 4.705 4.340 -0.000 0.000 0.288 98 L C 0.020 177.010 176.870 0.200 0.000 1.079 98 L CA -0.168 54.714 54.840 0.070 0.000 0.830 98 L CB -0.406 41.619 42.059 -0.056 0.000 1.200 98 L HN 0.140 nan 8.230 nan 0.000 0.438 99 R N 3.391 124.015 120.500 0.207 0.000 2.808 99 R HA 0.979 5.319 4.340 -0.000 0.000 0.272 99 R C -0.583 175.701 176.300 -0.027 0.000 0.995 99 R CA -0.946 55.224 56.100 0.115 0.000 0.917 99 R CB 1.496 31.785 30.300 -0.018 0.000 1.217 99 R HN 0.625 nan 8.270 nan 0.000 0.471 100 G N 0.189 108.583 108.800 -0.677 0.000 2.721 100 G HA2 0.549 4.509 3.960 -0.000 0.000 0.296 100 G HA3 0.549 4.509 3.960 -0.000 0.000 0.296 100 G C -1.797 172.652 174.900 -0.752 0.000 1.383 100 G CA -0.810 43.804 45.100 -0.809 0.000 0.788 100 G HN 0.510 nan 8.290 nan 0.000 0.500 101 K N -0.492 119.761 120.400 -0.245 0.000 2.525 101 K HA 0.611 4.931 4.320 -0.000 0.000 0.254 101 K C -1.771 174.934 176.600 0.176 0.000 0.934 101 K CA -0.607 55.687 56.287 0.011 0.000 0.802 101 K CB 2.664 35.142 32.500 -0.037 0.000 1.295 101 K HN 0.348 nan 8.250 nan 0.000 0.433 102 V N 3.785 123.839 119.914 0.233 0.000 2.448 102 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 102 V C -0.647 175.377 176.094 -0.117 0.000 1.025 102 V CA -0.862 61.448 62.300 0.017 0.000 0.859 102 V CB 1.661 33.386 31.823 -0.163 0.000 0.988 102 V HN 0.528 nan 8.190 nan 0.000 0.431 103 V N 5.924 125.669 119.914 -0.281 0.000 2.347 103 V HA 0.425 4.544 4.120 -0.000 0.000 0.280 103 V C -0.186 175.775 176.094 -0.222 0.000 1.021 103 V CA -0.505 61.596 62.300 -0.331 0.000 0.847 103 V CB 1.734 33.184 31.823 -0.621 0.000 0.990 103 V HN 0.610 nan 8.190 nan 0.000 0.444 104 V N 5.986 125.831 119.914 -0.116 0.000 2.357 104 V HA 0.431 4.551 4.120 -0.000 0.000 0.284 104 V C 0.231 176.335 176.094 0.016 0.000 1.018 104 V CA -0.574 61.719 62.300 -0.012 0.000 0.841 104 V CB 1.369 33.273 31.823 0.136 0.000 0.991 104 V HN 1.048 nan 8.190 nan 0.000 0.437 105 E N 0.000 120.218 120.200 0.030 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 105 E CA 0.000 56.422 56.400 0.037 0.000 0.976 105 E CB 0.000 29.729 29.700 0.048 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440