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 3dr0_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADAAAGAQVF AANCAACHAG GNNAVMPTKT LKADALKTYL AGYKDGSKSL DATA SEQUENCE EEAVAYQVTN GQGAMPAFGG RLSDADIANV AAYIADQAEN NKW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.043 52.037 0.009 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 D N 0.278 120.683 120.400 0.009 0.000 2.464 2 D HA 0.599 5.242 4.640 0.006 0.000 0.243 2 D C 0.942 177.250 176.300 0.013 0.000 1.104 2 D CA 0.321 54.324 54.000 0.005 0.000 0.883 2 D CB 1.330 42.128 40.800 -0.003 0.000 1.050 2 D HN 0.778 nan 8.370 nan 0.000 0.524 3 A N 3.505 126.340 122.820 0.026 0.000 1.972 3 A HA -0.015 4.308 4.320 0.006 0.000 0.219 3 A C 2.106 179.723 177.584 0.056 0.000 1.169 3 A CA 1.755 53.836 52.037 0.074 0.000 0.635 3 A CB -0.387 18.651 19.000 0.063 0.000 0.810 3 A HN 0.600 nan 8.150 nan 0.000 0.446 4 A N 0.004 122.829 122.820 0.008 0.000 1.883 4 A HA 0.110 4.433 4.320 0.006 0.000 0.217 4 A C 2.505 180.040 177.584 -0.083 0.000 1.186 4 A CA 2.208 54.226 52.037 -0.031 0.000 0.624 4 A CB -1.047 17.940 19.000 -0.022 0.000 0.822 4 A HN 1.100 nan 8.150 nan 0.000 0.444 5 A N -0.645 122.140 122.820 -0.058 0.000 1.969 5 A HA 0.169 4.492 4.320 0.006 0.000 0.218 5 A C 2.356 179.880 177.584 -0.101 0.000 1.169 5 A CA 1.741 53.738 52.037 -0.066 0.000 0.635 5 A CB -1.278 17.701 19.000 -0.035 0.000 0.810 5 A HN 0.761 nan 8.150 nan 0.000 0.445 6 G N -0.388 108.353 108.800 -0.099 0.000 2.432 6 G HA2 0.000 3.963 3.960 0.006 0.000 0.219 6 G HA3 0.000 3.963 3.960 0.006 0.000 0.219 6 G C 1.662 176.297 174.900 -0.440 0.000 1.135 6 G CA 1.276 46.303 45.100 -0.121 0.000 0.767 6 G HN 0.765 nan 8.290 nan 0.000 0.550 7 A N 0.450 122.793 122.820 -0.795 0.000 1.940 7 A HA -0.103 4.220 4.320 0.006 0.000 0.219 7 A C 2.339 179.690 177.584 -0.389 0.000 1.176 7 A CA 2.016 53.386 52.037 -1.113 0.000 0.631 7 A CB -0.331 18.230 19.000 -0.732 0.000 0.814 7 A HN 0.459 nan 8.150 nan 0.000 0.446 8 Q N -0.700 118.970 119.800 -0.217 0.000 2.083 8 Q HA -0.045 4.299 4.340 0.006 0.000 0.198 8 Q C 2.081 178.050 176.000 -0.052 0.000 0.969 8 Q CA 1.433 57.180 55.803 -0.093 0.000 0.838 8 Q CB -0.335 28.361 28.738 -0.070 0.000 0.900 8 Q HN 0.441 nan 8.270 nan 0.000 0.436 9 V N 0.595 120.472 119.914 -0.062 0.000 2.332 9 V HA -0.266 3.857 4.120 0.006 0.000 0.248 9 V C 1.890 177.972 176.094 -0.020 0.000 1.055 9 V CA 1.831 64.108 62.300 -0.038 0.000 1.038 9 V CB -0.573 31.228 31.823 -0.036 0.000 0.651 9 V HN 0.313 nan 8.190 nan 0.000 0.450 10 F N 1.303 121.174 119.950 -0.132 0.000 2.102 10 F HA -0.161 4.370 4.527 0.006 0.000 0.298 10 F C 2.334 178.127 175.800 -0.012 0.000 1.105 10 F CA 1.495 59.468 58.000 -0.046 0.000 1.239 10 F CB -0.574 38.435 39.000 0.017 0.000 0.991 10 F HN 0.075 nan 8.300 nan 0.000 0.474 11 A N 0.112 123.060 122.820 0.213 0.000 1.908 11 A HA -0.118 4.205 4.320 0.006 0.000 0.218 11 A C 2.327 179.929 177.584 0.031 0.000 1.181 11 A CA 1.924 54.046 52.037 0.143 0.000 0.627 11 A CB -1.518 17.538 19.000 0.093 0.000 0.818 11 A HN 0.482 nan 8.150 nan 0.000 0.445 12 A N -1.122 121.697 122.820 -0.003 0.000 2.016 12 A HA -0.017 4.307 4.320 0.006 0.000 0.217 12 A C 1.716 179.280 177.584 -0.034 0.000 1.162 12 A CA 1.363 53.392 52.037 -0.013 0.000 0.662 12 A CB -0.181 18.813 19.000 -0.010 0.000 0.812 12 A HN 0.587 nan 8.150 nan 0.000 0.450 13 N N -2.398 116.243 118.700 -0.098 0.000 2.129 13 N HA 0.068 4.811 4.740 0.006 0.000 0.222 13 N C 0.544 175.931 175.510 -0.204 0.000 1.303 13 N CA 0.827 53.812 53.050 -0.108 0.000 0.897 13 N CB 0.822 39.213 38.487 -0.160 0.000 1.093 13 N HN 0.477 nan 8.380 nan 0.000 0.501 14 C N -0.227 118.840 119.300 -0.388 0.000 3.480 14 C HA 0.412 4.876 4.460 0.006 0.000 0.480 14 C C 2.480 177.182 174.990 -0.481 0.000 1.410 14 C CA -0.112 58.566 59.018 -0.567 0.000 2.172 14 C CB -0.282 26.730 27.740 -1.213 0.000 3.162 14 C HN 0.353 nan 8.230 nan 0.000 0.635 15 A N 1.352 123.944 122.820 -0.380 0.000 2.125 15 A HA 0.209 4.532 4.320 0.006 0.000 0.219 15 A C 2.237 179.809 177.584 -0.020 0.000 1.156 15 A CA 1.717 53.729 52.037 -0.043 0.000 0.671 15 A CB -0.561 18.525 19.000 0.143 0.000 0.794 15 A HN 0.599 nan 8.150 nan 0.000 0.459 16 A N -1.372 121.412 122.820 -0.059 0.000 1.978 16 A HA -0.166 4.157 4.320 0.006 0.000 0.220 16 A C 1.992 179.529 177.584 -0.078 0.000 1.170 16 A CA 1.883 53.892 52.037 -0.046 0.000 0.636 16 A CB -0.762 18.216 19.000 -0.037 0.000 0.810 16 A HN 0.641 nan 8.150 nan 0.000 0.448 17 C N -2.840 116.372 119.300 -0.147 0.000 3.364 17 C HA 0.314 4.778 4.460 0.006 0.000 0.340 17 C C 1.072 175.856 174.990 -0.343 0.000 1.336 17 C CA -0.294 58.561 59.018 -0.273 0.000 1.778 17 C CB -0.644 26.857 27.740 -0.399 0.000 2.398 17 C HN 0.649 nan 8.230 nan 0.000 0.667 18 H N 0.744 119.783 119.070 -0.052 0.000 2.492 18 H HA 0.414 4.974 4.556 0.005 0.000 0.264 18 H C 0.745 176.128 175.328 0.092 0.000 1.150 18 H CA 0.080 56.124 56.048 -0.007 0.000 0.962 18 H CB -0.056 29.722 29.762 0.027 0.000 1.766 18 H HN 0.362 nan 8.280 nan 0.000 0.589 19 A N 0.348 123.265 122.820 0.162 0.000 2.565 19 A HA 0.330 4.653 4.320 0.006 0.000 0.237 19 A C 1.604 179.244 177.584 0.093 0.000 1.053 19 A CA 1.086 53.228 52.037 0.175 0.000 0.755 19 A CB -0.298 18.764 19.000 0.102 0.000 0.980 19 A HN 0.691 nan 8.150 nan 0.000 0.506 20 G N 0.976 109.844 108.800 0.113 0.000 2.168 20 G HA2 0.116 4.079 3.960 0.006 0.000 0.263 20 G HA3 0.116 4.079 3.960 0.006 0.000 0.263 20 G C 1.706 176.470 174.900 -0.227 0.000 0.977 20 G CA 1.102 46.231 45.100 0.048 0.000 0.659 20 G HN 2.879 nan 8.290 nan 0.000 0.533 21 G N -1.541 106.873 108.800 -0.642 0.000 2.148 21 G HA2 -0.318 3.645 3.960 0.006 0.000 0.254 21 G HA3 -0.318 3.645 3.960 0.006 0.000 0.254 21 G C 0.428 174.926 174.900 -0.670 0.000 0.981 21 G CA 0.937 45.122 45.100 -1.525 0.000 0.670 21 G HN 0.930 nan 8.290 nan 0.000 0.528 22 N N -0.004 118.541 118.700 -0.259 0.000 2.531 22 N HA 0.486 5.229 4.740 0.006 0.000 0.301 22 N C -0.324 175.218 175.510 0.053 0.000 1.310 22 N CA -0.490 52.504 53.050 -0.094 0.000 0.949 22 N CB 0.368 38.819 38.487 -0.059 0.000 1.111 22 N HN 0.205 nan 8.380 nan 0.000 0.565 23 N N -0.349 118.366 118.700 0.025 0.000 2.558 23 N HA 0.320 5.064 4.740 0.006 0.000 0.285 23 N C -0.506 174.963 175.510 -0.069 0.000 1.112 23 N CA -0.352 52.692 53.050 -0.009 0.000 0.857 23 N CB 1.435 39.947 38.487 0.042 0.000 1.376 23 N HN 0.493 nan 8.380 nan 0.000 0.526 24 A N 2.542 125.296 122.820 -0.111 0.000 2.014 24 A HA 0.006 4.329 4.320 0.006 0.000 0.218 24 A C 1.517 179.055 177.584 -0.077 0.000 1.163 24 A CA 1.383 53.371 52.037 -0.080 0.000 0.652 24 A CB 0.061 19.013 19.000 -0.080 0.000 0.808 24 A HN 0.437 nan 8.150 nan 0.000 0.449 25 V N -1.639 118.213 119.914 -0.102 0.000 2.575 25 V HA 0.159 4.283 4.120 0.006 0.000 0.242 25 V C 1.273 177.327 176.094 -0.065 0.000 1.045 25 V CA 1.453 63.704 62.300 -0.083 0.000 1.065 25 V CB -0.261 31.504 31.823 -0.097 0.000 0.717 25 V HN 0.634 nan 8.190 nan 0.000 0.467 26 M N 0.331 119.890 119.600 -0.069 0.000 1.956 26 M HA 0.361 4.845 4.480 0.006 0.000 0.256 26 M C -2.442 173.822 176.300 -0.060 0.000 0.869 26 M CA -1.719 53.542 55.300 -0.065 0.000 0.886 26 M CB 2.036 34.589 32.600 -0.078 0.000 1.739 26 M HN -0.039 nan 8.290 nan 0.000 0.381 27 P HA -0.128 nan 4.420 nan 0.000 0.218 27 P C 1.234 178.524 177.300 -0.017 0.000 1.146 27 P CA 1.329 64.413 63.100 -0.026 0.000 0.813 27 P CB 0.210 31.901 31.700 -0.016 0.000 0.778 28 T N -1.319 113.215 114.554 -0.034 0.000 2.904 28 T HA -0.044 4.309 4.350 0.006 0.000 0.267 28 T C 0.856 175.541 174.700 -0.026 0.000 1.059 28 T CA 0.840 62.938 62.100 -0.003 0.000 1.137 28 T CB -0.512 68.369 68.868 0.023 0.000 0.879 28 T HN 0.057 nan 8.240 nan 0.000 0.467 29 K N 3.627 123.941 120.400 -0.143 0.000 2.333 29 K HA 0.172 4.495 4.320 0.006 0.000 0.241 29 K C 0.519 177.134 176.600 0.025 0.000 1.193 29 K CA -0.275 55.932 56.287 -0.134 0.000 1.142 29 K CB 0.400 32.743 32.500 -0.261 0.000 1.731 29 K HN 0.474 nan 8.250 nan 0.000 0.344 30 T N -2.326 112.260 114.554 0.053 0.000 2.770 30 T HA 0.230 4.583 4.350 0.006 0.000 0.281 30 T C 0.996 175.679 174.700 -0.028 0.000 0.981 30 T CA -0.675 61.430 62.100 0.008 0.000 0.955 30 T CB 0.601 69.454 68.868 -0.026 0.000 1.060 30 T HN 0.317 nan 8.240 nan 0.000 0.531 31 L N 0.065 121.180 121.223 -0.181 0.000 2.728 31 L HA 0.298 4.642 4.340 0.006 0.000 0.235 31 L C 0.504 177.373 176.870 -0.002 0.000 1.197 31 L CA -0.519 54.224 54.840 -0.161 0.000 0.992 31 L CB -0.444 41.418 42.059 -0.329 0.000 1.263 31 L HN 0.418 nan 8.230 nan 0.000 0.484 32 K N 0.281 120.684 120.400 0.004 0.000 2.090 32 K HA 0.441 4.764 4.320 0.006 0.000 0.249 32 K C 1.068 177.757 176.600 0.149 0.000 0.995 32 K CA -0.046 56.320 56.287 0.131 0.000 0.914 32 K CB 1.519 34.065 32.500 0.077 0.000 1.057 32 K HN -0.098 nan 8.250 nan 0.000 0.462 33 A N 1.527 124.439 122.820 0.153 0.000 1.933 33 A HA -0.223 4.101 4.320 0.006 0.000 0.218 33 A C 1.588 179.254 177.584 0.136 0.000 1.175 33 A CA 2.164 54.287 52.037 0.144 0.000 0.628 33 A CB -0.540 18.527 19.000 0.113 0.000 0.814 33 A HN 0.859 nan 8.150 nan 0.000 0.444 34 D N 0.517 120.973 120.400 0.094 0.000 2.084 34 D HA -0.051 4.593 4.640 0.006 0.000 0.196 34 D C 1.936 178.265 176.300 0.050 0.000 0.985 34 D CA 1.643 55.675 54.000 0.055 0.000 0.826 34 D CB -0.955 39.867 40.800 0.037 0.000 0.978 34 D HN 0.366 nan 8.370 nan 0.000 0.456 35 A N 0.881 123.765 122.820 0.106 0.000 1.902 35 A HA -0.045 4.278 4.320 0.006 0.000 0.217 35 A C 2.656 180.373 177.584 0.222 0.000 1.181 35 A CA 1.310 53.463 52.037 0.194 0.000 0.623 35 A CB -0.970 18.197 19.000 0.277 0.000 0.818 35 A HN 0.277 nan 8.150 nan 0.000 0.443 36 L N -0.854 120.497 121.223 0.213 0.000 2.012 36 L HA -0.212 4.132 4.340 0.006 0.000 0.210 36 L C 2.599 179.672 176.870 0.337 0.000 1.073 36 L CA 1.900 56.900 54.840 0.267 0.000 0.748 36 L CB -0.378 41.806 42.059 0.207 0.000 0.891 36 L HN 0.321 nan 8.230 nan 0.000 0.431 37 K N -0.244 120.310 120.400 0.257 0.000 2.148 37 K HA -0.112 4.211 4.320 0.006 0.000 0.204 37 K C 1.937 178.470 176.600 -0.113 0.000 1.050 37 K CA 1.622 57.899 56.287 -0.016 0.000 0.942 37 K CB -0.297 32.145 32.500 -0.096 0.000 0.724 37 K HN 0.159 nan 8.250 nan 0.000 0.446 38 T N -0.527 113.931 114.554 -0.160 0.000 2.812 38 T HA -0.063 4.290 4.350 0.006 0.000 0.264 38 T C 1.005 175.494 174.700 -0.352 0.000 1.042 38 T CA 1.475 63.348 62.100 -0.379 0.000 1.140 38 T CB -0.252 68.193 68.868 -0.705 0.000 0.870 38 T HN 0.188 nan 8.240 nan 0.000 0.445 39 Y N -0.372 119.962 120.300 0.058 0.000 2.558 39 Y HA 0.468 5.021 4.550 0.005 0.000 0.273 39 Y C 0.479 176.426 175.900 0.077 0.000 1.100 39 Y CA -1.165 56.971 58.100 0.059 0.000 1.276 39 Y CB 0.021 38.518 38.460 0.062 0.000 1.196 39 Y HN 0.074 nan 8.280 nan 0.000 0.527 40 L N 1.716 123.092 121.223 0.256 0.000 2.361 40 L HA 0.546 4.890 4.340 0.006 0.000 0.278 40 L C 0.478 177.449 176.870 0.168 0.000 1.113 40 L CA -0.935 54.038 54.840 0.221 0.000 0.849 40 L CB -0.088 42.118 42.059 0.245 0.000 1.155 40 L HN 0.154 nan 8.230 nan 0.000 0.452 41 A N 4.235 127.126 122.820 0.119 0.000 2.587 41 A HA 0.413 4.737 4.320 0.006 0.000 0.235 41 A C 1.490 179.088 177.584 0.022 0.000 1.044 41 A CA 0.709 52.772 52.037 0.044 0.000 0.754 41 A CB -0.719 18.279 19.000 -0.003 0.000 0.968 41 A HN 1.783 nan 8.150 nan 0.000 0.509 42 G N 1.066 109.864 108.800 -0.003 0.000 3.329 42 G HA2 -0.419 3.544 3.960 0.006 0.000 0.220 42 G HA3 -0.419 3.544 3.960 0.006 0.000 0.220 42 G C 1.188 176.135 174.900 0.079 0.000 1.358 42 G CA 1.286 46.386 45.100 0.000 0.000 0.856 42 G HN 1.526 nan 8.290 nan 0.000 0.551 43 Y N 3.298 123.588 120.300 -0.017 0.000 2.165 43 Y HA -0.117 4.436 4.550 0.005 0.000 0.286 43 Y C 2.948 178.843 175.900 -0.009 0.000 1.155 43 Y CA 2.747 60.844 58.100 -0.004 0.000 1.164 43 Y CB -0.253 38.215 38.460 0.014 0.000 0.978 43 Y HN 0.586 nan 8.280 nan 0.000 0.513 44 K N -0.318 120.053 120.400 -0.049 0.000 2.209 44 K HA -0.150 4.174 4.320 0.006 0.000 0.204 44 K C 0.635 177.144 176.600 -0.151 0.000 1.048 44 K CA 1.823 58.019 56.287 -0.152 0.000 0.940 44 K CB -0.432 32.037 32.500 -0.052 0.000 0.729 44 K HN 0.450 nan 8.250 nan 0.000 0.451 45 D N -0.853 119.490 120.400 -0.096 0.000 2.440 45 D HA 0.137 4.781 4.640 0.006 0.000 0.216 45 D C 0.915 177.173 176.300 -0.070 0.000 1.150 45 D CA 0.211 54.164 54.000 -0.078 0.000 0.832 45 D CB 0.459 41.230 40.800 -0.048 0.000 0.992 45 D HN 0.360 nan 8.370 nan 0.000 0.502 46 G N 0.598 109.347 108.800 -0.085 0.000 2.148 46 G HA2 -0.352 3.612 3.960 0.006 0.000 0.254 46 G HA3 -0.352 3.612 3.960 0.006 0.000 0.254 46 G C 1.057 175.951 174.900 -0.009 0.000 0.981 46 G CA 0.798 45.868 45.100 -0.050 0.000 0.670 46 G HN 0.702 nan 8.290 nan 0.000 0.528 47 S N -1.533 114.165 115.700 -0.003 0.000 2.524 47 S HA 0.432 4.906 4.470 0.006 0.000 0.216 47 S C 0.761 175.372 174.600 0.018 0.000 0.987 47 S CA 0.872 59.073 58.200 0.001 0.000 0.909 47 S CB 0.688 63.878 63.200 -0.015 0.000 0.781 47 S HN 0.571 nan 8.310 nan 0.000 0.521 48 K N 1.566 121.996 120.400 0.051 0.000 2.508 48 K HA 0.446 4.770 4.320 0.006 0.000 0.260 48 K C -0.672 176.011 176.600 0.138 0.000 0.949 48 K CA -0.508 55.821 56.287 0.069 0.000 0.834 48 K CB 2.243 34.773 32.500 0.050 0.000 1.365 48 K HN 0.271 nan 8.250 nan 0.000 0.437 49 S N 1.012 116.771 115.700 0.098 0.000 2.589 49 S HA 0.028 4.501 4.470 0.006 0.000 0.265 49 S C 1.139 175.747 174.600 0.013 0.000 1.342 49 S CA -0.534 57.723 58.200 0.096 0.000 1.005 49 S CB 0.589 63.812 63.200 0.038 0.000 0.909 49 S HN 0.633 nan 8.310 nan 0.000 0.555 50 L N 1.094 122.202 121.223 -0.191 0.000 2.017 50 L HA -0.032 4.312 4.340 0.006 0.000 0.208 50 L C 2.563 179.281 176.870 -0.253 0.000 1.073 50 L CA 2.353 56.825 54.840 -0.612 0.000 0.745 50 L CB -1.374 40.179 42.059 -0.844 0.000 0.894 50 L HN 1.028 nan 8.230 nan 0.000 0.432 51 E N -0.491 119.626 120.200 -0.139 0.000 2.058 51 E HA -0.287 4.066 4.350 0.006 0.000 0.194 51 E C 2.027 178.619 176.600 -0.014 0.000 0.997 51 E CA 1.561 57.923 56.400 -0.063 0.000 0.801 51 E CB -0.185 29.491 29.700 -0.039 0.000 0.746 51 E HN 0.805 nan 8.360 nan 0.000 0.450 52 E N 0.077 120.278 120.200 0.002 0.000 2.106 52 E HA -0.165 4.189 4.350 0.006 0.000 0.192 52 E C 2.033 178.676 176.600 0.071 0.000 0.984 52 E CA 1.000 57.426 56.400 0.043 0.000 0.806 52 E CB -0.242 29.485 29.700 0.046 0.000 0.750 52 E HN 0.255 nan 8.360 nan 0.000 0.458 53 A N 1.624 124.471 122.820 0.045 0.000 1.930 53 A HA -0.069 4.255 4.320 0.006 0.000 0.217 53 A C 2.504 180.151 177.584 0.106 0.000 1.175 53 A CA 1.338 53.419 52.037 0.074 0.000 0.627 53 A CB -0.675 18.369 19.000 0.073 0.000 0.815 53 A HN 0.189 nan 8.150 nan 0.000 0.443 54 V N -0.124 119.817 119.914 0.045 0.000 2.343 54 V HA -0.240 3.883 4.120 0.006 0.000 0.247 54 V C 3.065 179.217 176.094 0.096 0.000 1.051 54 V CA 1.863 64.199 62.300 0.061 0.000 1.036 54 V CB -1.225 30.610 31.823 0.020 0.000 0.654 54 V HN 0.609 nan 8.190 nan 0.000 0.451 55 A N -0.950 121.925 122.820 0.092 0.000 1.908 55 A HA -0.306 4.018 4.320 0.006 0.000 0.218 55 A C 2.164 179.825 177.584 0.128 0.000 1.181 55 A CA 2.293 54.387 52.037 0.094 0.000 0.627 55 A CB -0.818 18.231 19.000 0.081 0.000 0.818 55 A HN 0.672 nan 8.150 nan 0.000 0.445 56 Y N 0.098 120.426 120.300 0.046 0.000 2.200 56 Y HA -0.239 4.313 4.550 0.003 0.000 0.290 56 Y C 2.641 178.581 175.900 0.067 0.000 1.137 56 Y CA 2.384 60.516 58.100 0.054 0.000 1.163 56 Y CB -0.280 38.210 38.460 0.050 0.000 0.988 56 Y HN 0.436 nan 8.280 nan 0.000 0.518 57 Q N 0.039 120.005 119.800 0.277 0.000 2.050 57 Q HA -0.156 4.188 4.340 0.006 0.000 0.202 57 Q C 2.074 178.149 176.000 0.126 0.000 0.980 57 Q CA 2.498 58.421 55.803 0.199 0.000 0.840 57 Q CB -0.647 28.204 28.738 0.187 0.000 0.898 57 Q HN 0.401 nan 8.270 nan 0.000 0.424 58 V N 0.116 120.102 119.914 0.120 0.000 2.407 58 V HA -0.255 3.868 4.120 0.006 0.000 0.248 58 V C 2.182 178.383 176.094 0.180 0.000 1.055 58 V CA 2.126 64.517 62.300 0.152 0.000 1.049 58 V CB -0.893 30.963 31.823 0.055 0.000 0.662 58 V HN 0.486 nan 8.190 nan 0.000 0.455 59 T N 0.333 114.922 114.554 0.057 0.000 2.737 59 T HA -0.121 4.233 4.350 0.006 0.000 0.265 59 T C 1.663 176.330 174.700 -0.054 0.000 1.038 59 T CA 1.633 63.733 62.100 -0.000 0.000 1.144 59 T CB -0.228 68.590 68.868 -0.084 0.000 0.866 59 T HN 0.445 nan 8.240 nan 0.000 0.434 60 N N 0.063 118.678 118.700 -0.142 0.000 2.322 60 N HA 0.241 4.984 4.740 0.006 0.000 0.181 60 N C 1.042 176.512 175.510 -0.066 0.000 1.088 60 N CA 0.631 53.580 53.050 -0.169 0.000 0.885 60 N CB 0.682 38.935 38.487 -0.391 0.000 1.013 60 N HN 0.502 nan 8.380 nan 0.000 0.472 61 G N 1.405 110.208 108.800 0.005 0.000 2.860 61 G HA2 -0.241 3.722 3.960 0.006 0.000 0.553 61 G HA3 -0.241 3.722 3.960 0.006 0.000 0.553 61 G C -0.679 174.251 174.900 0.050 0.000 1.439 61 G CA -0.304 44.818 45.100 0.038 0.000 0.879 61 G HN 0.398 nan 8.290 nan 0.000 0.545 62 Q N -0.318 119.515 119.800 0.054 0.000 2.429 62 Q HA 0.520 4.863 4.340 0.006 0.000 0.247 62 Q C 0.765 176.786 176.000 0.035 0.000 0.915 62 Q CA 0.594 56.431 55.803 0.056 0.000 0.971 62 Q CB 0.873 29.663 28.738 0.086 0.000 1.468 62 Q HN 2.834 nan 8.270 nan 0.000 0.439 63 G N 2.402 111.214 108.800 0.020 0.000 2.651 63 G HA2 -0.424 3.539 3.960 0.006 0.000 0.315 63 G HA3 -0.424 3.539 3.960 0.006 0.000 0.315 63 G C 0.711 175.609 174.900 -0.005 0.000 1.258 63 G CA 0.663 45.766 45.100 0.005 0.000 1.002 63 G HN 1.364 nan 8.290 nan 0.000 0.551 64 A N -0.733 122.081 122.820 -0.010 0.000 2.206 64 A HA 0.480 4.804 4.320 0.006 0.000 0.211 64 A C 1.500 179.079 177.584 -0.009 0.000 1.158 64 A CA 1.890 53.915 52.037 -0.020 0.000 0.761 64 A CB -0.170 18.811 19.000 -0.030 0.000 0.801 64 A HN 1.448 nan 8.150 nan 0.000 0.473 65 M N 1.711 121.325 119.600 0.023 0.000 2.292 65 M HA 0.325 4.808 4.480 0.006 0.000 0.342 65 M C -2.760 173.567 176.300 0.046 0.000 1.538 65 M CA -3.106 52.240 55.300 0.077 0.000 1.163 65 M CB 0.012 32.686 32.600 0.123 0.000 1.823 65 M HN -0.132 nan 8.290 nan 0.000 0.462 66 P HA 0.222 nan 4.420 nan 0.000 0.270 66 P C -1.322 175.862 177.300 -0.194 0.000 1.223 66 P CA -0.241 62.745 63.100 -0.190 0.000 0.785 66 P CB 0.402 31.837 31.700 -0.441 0.000 0.923 67 A N 1.678 124.349 122.820 -0.249 0.000 2.362 67 A HA 0.351 4.674 4.320 0.006 0.000 0.276 67 A C -0.079 177.295 177.584 -0.350 0.000 1.153 67 A CA -0.098 51.837 52.037 -0.170 0.000 0.813 67 A CB -0.713 18.217 19.000 -0.116 0.000 1.081 67 A HN 0.504 nan 8.150 nan 0.000 0.507 68 F N 1.972 121.905 119.950 -0.028 0.000 2.678 68 F HA 0.232 4.762 4.527 0.005 0.000 0.305 68 F C 1.825 177.610 175.800 -0.025 0.000 1.090 68 F CA 0.124 58.111 58.000 -0.022 0.000 1.272 68 F CB 0.112 39.104 39.000 -0.013 0.000 1.060 68 F HN 0.656 nan 8.300 nan 0.000 0.576 69 G N -0.154 108.698 108.800 0.087 0.000 2.353 69 G HA2 0.337 4.300 3.960 0.006 0.000 0.239 69 G HA3 0.337 4.300 3.960 0.006 0.000 0.239 69 G C 1.183 176.093 174.900 0.017 0.000 1.295 69 G CA 0.269 45.392 45.100 0.039 0.000 0.884 69 G HN 0.636 nan 8.290 nan 0.000 0.537 70 G N 1.751 110.564 108.800 0.022 0.000 2.175 70 G HA2 -0.324 3.639 3.960 0.006 0.000 0.265 70 G HA3 -0.324 3.639 3.960 0.006 0.000 0.265 70 G C 1.210 176.118 174.900 0.014 0.000 0.979 70 G CA 1.110 46.217 45.100 0.011 0.000 0.663 70 G HN 0.817 nan 8.290 nan 0.000 0.533 71 R N -1.144 119.377 120.500 0.036 0.000 2.125 71 R HA 0.443 4.787 4.340 0.006 0.000 0.195 71 R C 1.265 177.615 176.300 0.082 0.000 1.138 71 R CA -0.077 56.051 56.100 0.047 0.000 1.123 71 R CB 0.088 30.410 30.300 0.036 0.000 1.049 71 R HN 0.336 nan 8.270 nan 0.000 0.503 72 L N 2.253 123.556 121.223 0.134 0.000 2.436 72 L HA 0.158 4.501 4.340 0.006 0.000 0.265 72 L C 0.622 177.529 176.870 0.062 0.000 1.168 72 L CA -0.487 54.413 54.840 0.100 0.000 0.815 72 L CB 1.230 43.352 42.059 0.105 0.000 1.109 72 L HN 0.288 nan 8.230 nan 0.000 0.462 73 S N -0.327 115.396 115.700 0.039 0.000 2.584 73 S HA -0.057 4.417 4.470 0.006 0.000 0.270 73 S C 0.664 175.281 174.600 0.028 0.000 1.346 73 S CA -0.302 57.915 58.200 0.028 0.000 1.018 73 S CB 1.029 64.241 63.200 0.019 0.000 0.899 73 S HN 0.753 nan 8.310 nan 0.000 0.542 74 D N 1.847 122.262 120.400 0.024 0.000 2.123 74 D HA -0.118 4.525 4.640 0.006 0.000 0.196 74 D C 2.039 178.352 176.300 0.021 0.000 0.992 74 D CA 1.844 55.858 54.000 0.023 0.000 0.833 74 D CB -0.495 40.317 40.800 0.020 0.000 0.954 74 D HN 0.718 nan 8.370 nan 0.000 0.455 75 A N 0.166 122.996 122.820 0.017 0.000 1.898 75 A HA -0.163 4.160 4.320 0.006 0.000 0.216 75 A C 1.950 179.541 177.584 0.012 0.000 1.181 75 A CA 1.809 53.854 52.037 0.013 0.000 0.620 75 A CB -0.563 18.443 19.000 0.009 0.000 0.819 75 A HN 0.185 nan 8.150 nan 0.000 0.442 76 D N 0.011 120.417 120.400 0.011 0.000 2.144 76 D HA -0.097 4.546 4.640 0.006 0.000 0.199 76 D C 1.817 178.119 176.300 0.004 0.000 0.984 76 D CA 1.029 55.032 54.000 0.004 0.000 0.834 76 D CB -0.292 40.509 40.800 0.001 0.000 0.955 76 D HN 0.529 nan 8.370 nan 0.000 0.465 77 I N 0.911 121.489 120.570 0.012 0.000 2.202 77 I HA -0.246 3.927 4.170 0.006 0.000 0.242 77 I C 2.446 178.579 176.117 0.026 0.000 1.091 77 I CA 0.962 62.271 61.300 0.015 0.000 1.368 77 I CB -0.243 37.776 38.000 0.031 0.000 1.058 77 I HN -0.072 nan 8.210 nan 0.000 0.410 78 A N 1.181 124.017 122.820 0.027 0.000 1.908 78 A HA -0.244 4.080 4.320 0.006 0.000 0.218 78 A C 2.056 179.659 177.584 0.032 0.000 1.181 78 A CA 2.192 54.247 52.037 0.029 0.000 0.627 78 A CB -0.708 18.306 19.000 0.023 0.000 0.818 78 A HN 0.425 nan 8.150 nan 0.000 0.445 79 N N -0.301 118.416 118.700 0.028 0.000 2.142 79 N HA -0.098 4.645 4.740 0.006 0.000 0.186 79 N C 1.674 177.224 175.510 0.068 0.000 1.023 79 N CA 1.381 54.451 53.050 0.032 0.000 0.852 79 N CB -0.740 37.754 38.487 0.011 0.000 0.998 79 N HN 0.247 nan 8.380 nan 0.000 0.424 80 V N 1.184 121.140 119.914 0.070 0.000 2.515 80 V HA -0.107 4.017 4.120 0.006 0.000 0.250 80 V C 2.082 178.281 176.094 0.175 0.000 1.058 80 V CA 1.757 64.147 62.300 0.150 0.000 1.064 80 V CB -0.671 31.213 31.823 0.102 0.000 0.675 80 V HN 0.295 nan 8.190 nan 0.000 0.461 81 A N -0.247 122.631 122.820 0.096 0.000 1.898 81 A HA -0.040 4.284 4.320 0.006 0.000 0.216 81 A C 2.417 180.029 177.584 0.047 0.000 1.181 81 A CA 1.948 54.026 52.037 0.068 0.000 0.620 81 A CB -0.899 18.128 19.000 0.045 0.000 0.819 81 A HN 0.723 nan 8.150 nan 0.000 0.442 82 A N -1.356 121.494 122.820 0.049 0.000 1.902 82 A HA -0.127 4.197 4.320 0.006 0.000 0.217 82 A C 2.145 179.744 177.584 0.025 0.000 1.181 82 A CA 1.743 53.794 52.037 0.024 0.000 0.623 82 A CB -0.848 18.169 19.000 0.028 0.000 0.818 82 A HN 0.735 nan 8.150 nan 0.000 0.443 83 Y N 0.509 120.771 120.300 -0.063 0.000 2.145 83 Y HA -0.202 4.351 4.550 0.005 0.000 0.286 83 Y C 2.004 177.799 175.900 -0.175 0.000 1.145 83 Y CA 1.765 59.790 58.100 -0.124 0.000 1.148 83 Y CB -0.384 38.024 38.460 -0.086 0.000 0.981 83 Y HN 0.268 nan 8.280 nan 0.000 0.507 84 I N 0.085 120.589 120.570 -0.111 0.000 2.226 84 I HA -0.345 3.829 4.170 0.006 0.000 0.245 84 I C 2.675 178.683 176.117 -0.182 0.000 1.100 84 I CA 1.313 62.538 61.300 -0.124 0.000 1.374 84 I CB -0.777 37.303 38.000 0.134 0.000 1.057 84 I HN 0.342 nan 8.210 nan 0.000 0.413 85 A N 0.269 123.005 122.820 -0.139 0.000 1.902 85 A HA -0.308 4.015 4.320 0.006 0.000 0.217 85 A C 1.993 179.457 177.584 -0.199 0.000 1.181 85 A CA 2.397 54.342 52.037 -0.154 0.000 0.623 85 A CB -0.744 18.181 19.000 -0.125 0.000 0.818 85 A HN 0.454 nan 8.150 nan 0.000 0.443 86 D N -1.208 119.045 120.400 -0.244 0.000 2.097 86 D HA -0.153 4.491 4.640 0.006 0.000 0.197 86 D C 2.166 178.220 176.300 -0.410 0.000 0.984 86 D CA 1.382 55.221 54.000 -0.267 0.000 0.826 86 D CB -0.079 40.585 40.800 -0.227 0.000 0.973 86 D HN 0.322 nan 8.370 nan 0.000 0.460 87 Q N 0.135 119.510 119.800 -0.708 0.000 2.061 87 Q HA -0.144 4.199 4.340 0.006 0.000 0.204 87 Q C 2.243 177.821 176.000 -0.704 0.000 0.984 87 Q CA 1.627 56.778 55.803 -1.087 0.000 0.846 87 Q CB -0.743 26.643 28.738 -2.253 0.000 0.902 87 Q HN 0.404 nan 8.270 nan 0.000 0.421 88 A N 1.057 123.666 122.820 -0.351 0.000 1.873 88 A HA -0.177 4.146 4.320 0.006 0.000 0.215 88 A C 2.009 179.565 177.584 -0.047 0.000 1.186 88 A CA 1.470 53.498 52.037 -0.014 0.000 0.616 88 A CB -0.485 18.576 19.000 0.101 0.000 0.823 88 A HN 0.394 nan 8.150 nan 0.000 0.442 89 E N 0.053 120.199 120.200 -0.090 0.000 2.153 89 E HA -0.123 4.230 4.350 0.006 0.000 0.194 89 E C 0.878 177.441 176.600 -0.062 0.000 0.988 89 E CA 1.075 57.445 56.400 -0.051 0.000 0.811 89 E CB -0.087 29.578 29.700 -0.058 0.000 0.746 89 E HN 0.514 nan 8.360 nan 0.000 0.466 90 N N 0.740 119.369 118.700 -0.118 0.000 2.270 90 N HA 0.020 4.764 4.740 0.006 0.000 0.198 90 N C -0.395 175.051 175.510 -0.106 0.000 1.117 90 N CA 0.081 53.065 53.050 -0.111 0.000 0.845 90 N CB 0.393 38.796 38.487 -0.139 0.000 0.980 90 N HN 0.107 nan 8.380 nan 0.000 0.486 91 N N 1.021 119.665 118.700 -0.093 0.000 2.727 91 N HA -0.179 4.564 4.740 0.006 0.000 0.249 91 N C 0.252 175.716 175.510 -0.078 0.000 1.048 91 N CA 0.586 53.614 53.050 -0.036 0.000 0.714 91 N CB -0.586 37.905 38.487 0.007 0.000 0.959 91 N HN 0.457 nan 8.380 nan 0.000 0.544 92 K N -1.295 118.967 120.400 -0.229 0.000 2.426 92 K HA -0.001 4.323 4.320 0.006 0.000 0.193 92 K C 0.934 177.425 176.600 -0.182 0.000 1.028 92 K CA 0.228 56.370 56.287 -0.242 0.000 1.047 92 K CB 0.202 32.475 32.500 -0.379 0.000 0.821 92 K HN 0.250 nan 8.250 nan 0.000 0.513 93 W N 0.000 121.236 121.300 -0.107 0.000 2.388 93 W HA 0.000 4.663 4.660 0.005 0.000 0.303 93 W CA 0.000 57.289 57.345 -0.094 0.000 1.226 93 W CB 0.000 29.407 29.460 -0.089 0.000 1.126 93 W HN 0.000 nan 8.180 nan 0.000 0.535