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 2h76_1_B DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDES FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.292 176.300 -0.013 0.000 2.045 2 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 2 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 3 K N 0.726 121.118 120.400 -0.014 0.000 2.367 3 K HA 0.267 4.588 4.320 0.001 0.000 0.194 3 K C 0.555 177.146 176.600 -0.015 0.000 1.027 3 K CA -0.018 56.262 56.287 -0.011 0.000 1.075 3 K CB 1.410 33.907 32.500 -0.006 0.000 0.845 3 K HN 0.209 nan 8.250 nan 0.000 0.529 4 I N 2.603 123.161 120.570 -0.020 0.000 2.416 4 I HA 0.128 4.298 4.170 0.001 0.000 0.288 4 I C 0.483 176.596 176.117 -0.006 0.000 1.051 4 I CA -0.445 60.840 61.300 -0.025 0.000 1.375 4 I CB 0.359 38.333 38.000 -0.044 0.000 1.407 4 I HN -0.027 nan 8.210 nan 0.000 0.516 5 I N 5.834 126.394 120.570 -0.017 0.000 2.533 5 I HA -0.009 4.162 4.170 0.001 0.000 0.284 5 I C 0.876 177.012 176.117 0.032 0.000 1.109 5 I CA 0.036 61.335 61.300 -0.001 0.000 1.412 5 I CB 0.060 38.032 38.000 -0.047 0.000 1.396 5 I HN 0.512 nan 8.210 nan 0.000 0.543 6 H N 8.116 127.180 119.070 -0.010 0.000 2.705 6 H HA 0.386 4.943 4.556 0.001 0.000 0.291 6 H C -0.944 174.401 175.328 0.029 0.000 1.085 6 H CA -0.474 55.590 56.048 0.025 0.000 1.357 6 H CB 0.600 30.385 29.762 0.038 0.000 1.419 6 H HN 0.489 nan 8.280 nan 0.000 0.462 7 L N 4.295 125.369 121.223 -0.249 0.000 2.399 7 L HA 0.330 4.671 4.340 0.001 0.000 0.265 7 L C 0.931 177.723 176.870 -0.131 0.000 1.089 7 L CA -0.617 54.157 54.840 -0.110 0.000 0.802 7 L CB 1.742 43.781 42.059 -0.035 0.000 1.180 7 L HN 0.665 nan 8.230 nan 0.000 0.454 8 T N -4.186 110.385 114.554 0.028 0.000 2.907 8 T HA 0.279 4.630 4.350 0.001 0.000 0.290 8 T C 0.335 175.090 174.700 0.092 0.000 1.066 8 T CA -0.779 61.352 62.100 0.051 0.000 1.012 8 T CB 1.752 70.673 68.868 0.089 0.000 1.184 8 T HN 0.428 nan 8.240 nan 0.000 0.522 9 D N 0.477 120.916 120.400 0.064 0.000 2.123 9 D HA -0.067 4.574 4.640 0.001 0.000 0.196 9 D C 1.803 178.166 176.300 0.104 0.000 0.992 9 D CA 1.444 55.484 54.000 0.066 0.000 0.833 9 D CB -0.055 40.765 40.800 0.032 0.000 0.954 9 D HN 0.711 nan 8.370 nan 0.000 0.455 10 E N 0.052 120.303 120.200 0.085 0.000 2.072 10 E HA -0.099 4.251 4.350 0.001 0.000 0.191 10 E C 2.042 178.695 176.600 0.090 0.000 0.985 10 E CA 1.282 57.729 56.400 0.078 0.000 0.801 10 E CB -0.200 29.536 29.700 0.060 0.000 0.750 10 E HN 0.241 nan 8.360 nan 0.000 0.452 11 S N -0.615 115.142 115.700 0.095 0.000 2.558 11 S HA 0.019 4.490 4.470 0.001 0.000 0.217 11 S C 1.700 176.341 174.600 0.069 0.000 0.975 11 S CA -0.343 57.899 58.200 0.069 0.000 0.912 11 S CB -0.332 62.899 63.200 0.053 0.000 0.776 11 S HN 0.220 nan 8.310 nan 0.000 0.526 12 F N 4.361 124.295 119.950 -0.027 0.000 2.120 12 F HA -0.206 4.321 4.527 0.001 0.000 0.300 12 F C 1.925 177.687 175.800 -0.064 0.000 1.095 12 F CA 2.312 60.276 58.000 -0.059 0.000 1.249 12 F CB -0.433 38.556 39.000 -0.017 0.000 0.995 12 F HN 0.399 nan 8.300 nan 0.000 0.480 13 D N -1.515 118.951 120.400 0.110 0.000 2.097 13 D HA -0.177 4.464 4.640 0.001 0.000 0.195 13 D C 1.953 178.209 176.300 -0.073 0.000 0.989 13 D CA 2.118 56.138 54.000 0.033 0.000 0.827 13 D CB -1.456 39.397 40.800 0.089 0.000 0.966 13 D HN 0.266 nan 8.370 nan 0.000 0.456 14 T N 0.266 114.786 114.554 -0.056 0.000 2.770 14 T HA -0.093 4.258 4.350 0.001 0.000 0.263 14 T C 1.265 175.891 174.700 -0.124 0.000 1.039 14 T CA 1.472 63.532 62.100 -0.066 0.000 1.142 14 T CB -0.347 68.501 68.868 -0.033 0.000 0.868 14 T HN 0.095 nan 8.240 nan 0.000 0.435 15 D N 0.273 120.571 120.400 -0.169 0.000 2.183 15 D HA 0.014 4.655 4.640 0.001 0.000 0.203 15 D C 2.014 178.121 176.300 -0.321 0.000 0.969 15 D CA 0.646 54.523 54.000 -0.205 0.000 0.842 15 D CB 0.055 40.743 40.800 -0.185 0.000 0.957 15 D HN 0.257 nan 8.370 nan 0.000 0.484 16 V N -0.281 119.321 119.914 -0.520 0.000 2.950 16 V HA 0.068 4.189 4.120 0.001 0.000 0.231 16 V C 2.279 178.071 176.094 -0.503 0.000 1.205 16 V CA 0.111 61.982 62.300 -0.714 0.000 1.239 16 V CB -0.024 30.879 31.823 -1.533 0.000 1.050 16 V HN 0.037 nan 8.190 nan 0.000 0.498 17 L N 0.024 120.987 121.223 -0.433 0.000 2.217 17 L HA -0.015 4.326 4.340 0.001 0.000 0.211 17 L C 2.081 178.910 176.870 -0.067 0.000 1.107 17 L CA 1.401 56.149 54.840 -0.155 0.000 0.783 17 L CB -0.419 41.632 42.059 -0.014 0.000 0.919 17 L HN 0.292 nan 8.230 nan 0.000 0.442 18 K N 0.154 120.500 120.400 -0.090 0.000 2.374 18 K HA 0.246 4.567 4.320 0.001 0.000 0.196 18 K C 0.634 177.202 176.600 -0.053 0.000 1.023 18 K CA -0.173 56.085 56.287 -0.048 0.000 1.103 18 K CB 0.520 32.996 32.500 -0.039 0.000 0.848 18 K HN 0.136 nan 8.250 nan 0.000 0.528 19 A N 1.890 124.659 122.820 -0.084 0.000 2.388 19 A HA 0.143 4.464 4.320 0.001 0.000 0.257 19 A C -0.465 177.097 177.584 -0.037 0.000 1.095 19 A CA -0.424 51.571 52.037 -0.071 0.000 0.791 19 A CB 0.333 19.268 19.000 -0.108 0.000 1.029 19 A HN 0.041 nan 8.150 nan 0.000 0.489 20 D N 0.497 120.881 120.400 -0.026 0.000 2.283 20 D HA 0.548 5.189 4.640 0.001 0.000 0.248 20 D C 0.769 177.062 176.300 -0.012 0.000 1.072 20 D CA 1.498 55.491 54.000 -0.012 0.000 0.929 20 D CB 1.264 42.059 40.800 -0.009 0.000 1.182 20 D HN 1.205 nan 8.370 nan 0.000 0.433 21 G N -0.419 108.380 108.800 -0.002 0.000 2.707 21 G HA2 0.293 4.254 3.960 0.001 0.000 0.686 21 G HA3 0.293 4.254 3.960 0.001 0.000 0.686 21 G C -0.658 174.248 174.900 0.008 0.000 1.315 21 G CA -0.405 44.695 45.100 0.001 0.000 0.832 21 G HN 0.688 nan 8.290 nan 0.000 0.573 22 A N -0.202 122.625 122.820 0.013 0.000 2.301 22 A HA 0.799 5.120 4.320 0.001 0.000 0.298 22 A C 0.188 177.785 177.584 0.022 0.000 1.185 22 A CA -0.232 51.820 52.037 0.025 0.000 0.830 22 A CB 0.454 19.461 19.000 0.012 0.000 1.112 22 A HN 1.242 nan 8.150 nan 0.000 0.508 23 I N 2.757 123.357 120.570 0.051 0.000 2.468 23 I HA 0.203 4.374 4.170 0.001 0.000 0.285 23 I C -0.908 175.267 176.117 0.096 0.000 1.039 23 I CA -0.591 60.723 61.300 0.022 0.000 1.074 23 I CB 1.929 39.882 38.000 -0.078 0.000 1.228 23 I HN 0.573 nan 8.210 nan 0.000 0.436 24 L N 8.755 130.013 121.223 0.058 0.000 2.295 24 L HA 0.394 4.735 4.340 0.001 0.000 0.288 24 L C -0.460 176.436 176.870 0.045 0.000 1.079 24 L CA -0.059 54.835 54.840 0.090 0.000 0.830 24 L CB 0.857 42.950 42.059 0.057 0.000 1.200 24 L HN 0.298 nan 8.230 nan 0.000 0.438 25 V N 4.290 124.262 119.914 0.096 0.000 2.432 25 V HA 0.247 4.368 4.120 0.001 0.000 0.275 25 V C -0.189 175.848 176.094 -0.095 0.000 1.043 25 V CA -0.579 61.683 62.300 -0.064 0.000 0.925 25 V CB 1.309 33.082 31.823 -0.083 0.000 0.985 25 V HN 0.721 nan 8.190 nan 0.000 0.466 26 D N 4.304 124.606 120.400 -0.164 0.000 2.373 26 D HA 0.360 5.001 4.640 0.001 0.000 0.227 26 D C -0.779 175.485 176.300 -0.060 0.000 1.091 26 D CA -0.319 53.648 54.000 -0.055 0.000 0.840 26 D CB 0.529 41.293 40.800 -0.060 0.000 1.060 26 D HN 0.264 nan 8.370 nan 0.000 0.502 27 F N 4.958 124.988 119.950 0.134 0.000 2.411 27 F HA 0.441 4.969 4.527 0.001 0.000 0.355 27 F C 0.216 176.109 175.800 0.154 0.000 1.117 27 F CA -0.543 57.534 58.000 0.127 0.000 1.139 27 F CB 0.678 39.713 39.000 0.059 0.000 1.120 27 F HN 0.307 nan 8.300 nan 0.000 0.493 28 W N 2.421 123.726 121.300 0.007 0.000 3.075 28 W HA 0.882 5.543 4.660 0.001 0.000 0.334 28 W C -2.045 174.333 176.519 -0.235 0.000 1.243 28 W CA -1.860 55.407 57.345 -0.131 0.000 1.170 28 W CB 1.271 30.656 29.460 -0.126 0.000 1.452 28 W HN 0.704 nan 8.180 nan 0.000 0.572 29 A N 1.158 123.644 122.820 -0.556 0.000 2.587 29 A HA 0.496 4.817 4.320 0.001 0.000 0.293 29 A C 0.191 177.399 177.584 -0.626 0.000 1.087 29 A CA 0.007 51.454 52.037 -0.984 0.000 0.692 29 A CB 1.783 20.029 19.000 -1.257 0.000 1.291 29 A HN 0.786 nan 8.150 nan 0.000 0.407 30 E N 0.489 120.428 120.200 -0.435 0.000 2.358 30 E HA -0.117 4.234 4.350 0.001 0.000 0.195 30 E C 1.109 177.719 176.600 0.018 0.000 1.010 30 E CA 1.699 58.105 56.400 0.011 0.000 0.856 30 E CB -0.223 29.572 29.700 0.159 0.000 0.795 30 E HN 0.808 nan 8.360 nan 0.000 0.504 31 W N -0.151 121.179 121.300 0.049 0.000 2.800 31 W HA 0.201 4.862 4.660 0.001 0.000 0.249 31 W C -0.022 176.530 176.519 0.055 0.000 1.294 31 W CA -0.273 57.096 57.345 0.041 0.000 1.402 31 W CB -0.949 28.518 29.460 0.011 0.000 1.126 31 W HN 0.125 nan 8.180 nan 0.000 0.652 32 C N 3.908 123.072 119.300 -0.227 0.000 2.256 32 C HA 0.570 5.031 4.460 0.001 0.000 0.333 32 C C 2.118 177.111 174.990 0.005 0.000 1.183 32 C CA 0.427 59.362 59.018 -0.137 0.000 1.692 32 C CB -0.260 27.201 27.740 -0.465 0.000 2.274 32 C HN 0.451 nan 8.230 nan 0.000 0.509 33 G N 6.566 115.414 108.800 0.080 0.000 2.421 33 G HA2 -0.082 3.879 3.960 0.001 0.000 0.216 33 G HA3 -0.082 3.879 3.960 0.001 0.000 0.216 33 G C -0.593 174.328 174.900 0.036 0.000 1.171 33 G CA 0.994 46.131 45.100 0.063 0.000 0.775 33 G HN 0.625 nan 8.290 nan 0.000 0.543 34 P HA -0.056 nan 4.420 nan 0.000 0.216 34 P C 1.887 179.190 177.300 0.006 0.000 1.150 34 P CA 1.072 64.182 63.100 0.018 0.000 0.837 34 P CB -0.186 31.528 31.700 0.024 0.000 0.786 35 C N -0.212 119.093 119.300 0.008 0.000 2.401 35 C HA -0.144 4.317 4.460 0.001 0.000 0.276 35 C C 2.426 177.409 174.990 -0.011 0.000 1.233 35 C CA 0.996 60.026 59.018 0.019 0.000 1.753 35 C CB -1.498 26.279 27.740 0.062 0.000 2.029 35 C HN 0.305 nan 8.230 nan 0.000 0.478 36 K N -0.060 120.341 120.400 0.002 0.000 2.228 36 K HA 0.015 4.336 4.320 0.001 0.000 0.202 36 K C 1.986 178.556 176.600 -0.050 0.000 1.051 36 K CA 0.899 57.165 56.287 -0.036 0.000 0.960 36 K CB -0.104 32.402 32.500 0.010 0.000 0.743 36 K HN 0.405 nan 8.250 nan 0.000 0.458 37 M N 0.326 119.910 119.600 -0.026 0.000 2.349 37 M HA -0.023 4.458 4.480 0.001 0.000 0.266 37 M C 2.058 178.335 176.300 -0.037 0.000 1.076 37 M CA 1.126 56.411 55.300 -0.025 0.000 1.126 37 M CB -0.381 32.214 32.600 -0.008 0.000 1.392 37 M HN 0.142 nan 8.290 nan 0.000 0.440 38 I N 0.255 120.798 120.570 -0.046 0.000 3.251 38 I HA -0.093 4.078 4.170 0.001 0.000 0.277 38 I C 2.143 178.212 176.117 -0.081 0.000 1.268 38 I CA 0.206 61.474 61.300 -0.053 0.000 1.449 38 I CB -0.022 37.951 38.000 -0.044 0.000 1.083 38 I HN 0.143 nan 8.210 nan 0.000 0.464 39 A N 2.409 125.160 122.820 -0.114 0.000 1.865 39 A HA -0.112 4.209 4.320 0.001 0.000 0.217 39 A C -0.071 177.444 177.584 -0.115 0.000 1.191 39 A CA 1.692 53.633 52.037 -0.160 0.000 0.623 39 A CB -2.069 16.794 19.000 -0.229 0.000 0.826 39 A HN 0.345 nan 8.150 nan 0.000 0.444 40 P HA -0.128 nan 4.420 nan 0.000 0.219 40 P C 1.378 178.653 177.300 -0.041 0.000 1.146 40 P CA 0.994 64.061 63.100 -0.056 0.000 0.808 40 P CB -0.191 31.484 31.700 -0.042 0.000 0.779 41 I N -0.852 119.694 120.570 -0.040 0.000 2.233 41 I HA -0.184 3.987 4.170 0.001 0.000 0.243 41 I C 2.406 178.508 176.117 -0.025 0.000 1.093 41 I CA 1.121 62.407 61.300 -0.024 0.000 1.380 41 I CB -0.640 37.346 38.000 -0.023 0.000 1.067 41 I HN -0.174 nan 8.210 nan 0.000 0.413 42 L N 0.178 121.372 121.223 -0.048 0.000 2.275 42 L HA -0.184 4.157 4.340 0.001 0.000 0.215 42 L C 1.916 178.761 176.870 -0.042 0.000 1.119 42 L CA 0.804 55.613 54.840 -0.052 0.000 0.790 42 L CB -0.657 41.353 42.059 -0.082 0.000 0.919 42 L HN 0.231 nan 8.230 nan 0.000 0.443 43 D N 0.356 120.729 120.400 -0.045 0.000 2.084 43 D HA -0.165 4.476 4.640 0.001 0.000 0.196 43 D C 2.140 178.437 176.300 -0.004 0.000 0.985 43 D CA 1.231 55.212 54.000 -0.033 0.000 0.826 43 D CB -0.011 40.765 40.800 -0.040 0.000 0.978 43 D HN 0.372 nan 8.370 nan 0.000 0.456 44 E N 0.335 120.538 120.200 0.005 0.000 2.031 44 E HA -0.142 4.209 4.350 0.001 0.000 0.193 44 E C 2.266 178.908 176.600 0.070 0.000 0.994 44 E CA 0.450 56.867 56.400 0.029 0.000 0.800 44 E CB -0.007 29.710 29.700 0.027 0.000 0.752 44 E HN 0.198 nan 8.360 nan 0.000 0.447 45 I N 1.518 122.133 120.570 0.075 0.000 2.145 45 I HA -0.308 3.863 4.170 0.001 0.000 0.244 45 I C 2.575 178.783 176.117 0.152 0.000 1.075 45 I CA 1.481 62.859 61.300 0.131 0.000 1.332 45 I CB -1.479 36.526 38.000 0.009 0.000 1.033 45 I HN 0.056 nan 8.210 nan 0.000 0.410 46 A N 0.346 123.205 122.820 0.065 0.000 1.940 46 A HA -0.228 4.093 4.320 0.001 0.000 0.219 46 A C 1.994 179.616 177.584 0.063 0.000 1.176 46 A CA 2.057 54.125 52.037 0.052 0.000 0.631 46 A CB -0.527 18.478 19.000 0.008 0.000 0.814 46 A HN 0.419 nan 8.150 nan 0.000 0.446 47 D N -0.394 120.039 120.400 0.054 0.000 2.091 47 D HA -0.087 4.553 4.640 0.001 0.000 0.199 47 D C 1.924 178.248 176.300 0.040 0.000 0.980 47 D CA 1.431 55.452 54.000 0.036 0.000 0.831 47 D CB -0.513 40.298 40.800 0.019 0.000 0.987 47 D HN 0.637 nan 8.370 nan 0.000 0.460 48 E N -0.562 119.677 120.200 0.065 0.000 2.204 48 E HA -0.144 4.207 4.350 0.001 0.000 0.194 48 E C 0.970 177.505 176.600 -0.108 0.000 0.989 48 E CA 0.677 57.071 56.400 -0.010 0.000 0.824 48 E CB -0.014 29.694 29.700 0.014 0.000 0.756 48 E HN 0.414 nan 8.360 nan 0.000 0.477 49 Y N 1.172 121.468 120.300 -0.006 0.000 2.555 49 Y HA 0.076 4.627 4.550 0.001 0.000 0.259 49 Y C 0.486 176.380 175.900 -0.010 0.000 1.179 49 Y CA -0.667 57.429 58.100 -0.007 0.000 1.230 49 Y CB 0.316 38.775 38.460 -0.002 0.000 1.146 49 Y HN -0.001 nan 8.280 nan 0.000 0.526 50 Q N -0.199 119.653 119.800 0.086 0.000 2.349 50 Q HA 0.289 4.630 4.340 0.001 0.000 0.287 50 Q C 1.246 177.261 176.000 0.026 0.000 1.044 50 Q CA 0.822 56.654 55.803 0.047 0.000 0.918 50 Q CB 0.780 29.531 28.738 0.022 0.000 1.242 50 Q HN 0.476 nan 8.270 nan 0.000 0.405 51 G N 2.452 111.266 108.800 0.022 0.000 2.267 51 G HA2 -0.335 3.626 3.960 0.001 0.000 0.257 51 G HA3 -0.335 3.626 3.960 0.001 0.000 0.257 51 G C 0.836 175.748 174.900 0.020 0.000 0.998 51 G CA 0.568 45.675 45.100 0.011 0.000 0.620 51 G HN 0.629 nan 8.290 nan 0.000 0.529 52 K N -1.195 119.232 120.400 0.046 0.000 2.365 52 K HA 0.550 4.871 4.320 0.001 0.000 0.195 52 K C 0.261 176.906 176.600 0.074 0.000 1.079 52 K CA 0.591 56.917 56.287 0.066 0.000 0.979 52 K CB 0.716 33.279 32.500 0.106 0.000 0.929 52 K HN 0.401 nan 8.250 nan 0.000 0.523 53 L N 0.168 121.441 121.223 0.084 0.000 2.506 53 L HA 0.333 4.674 4.340 0.001 0.000 0.257 53 L C -1.736 175.156 176.870 0.035 0.000 0.964 53 L CA -0.208 54.666 54.840 0.056 0.000 0.836 53 L CB 2.551 44.644 42.059 0.056 0.000 1.384 53 L HN -0.179 nan 8.230 nan 0.000 0.410 54 T N 3.107 117.665 114.554 0.007 0.000 2.779 54 T HA 0.606 4.957 4.350 0.001 0.000 0.280 54 T C -0.607 174.079 174.700 -0.022 0.000 0.987 54 T CA -0.426 61.667 62.100 -0.011 0.000 0.966 54 T CB 1.482 70.331 68.868 -0.031 0.000 0.933 54 T HN 0.390 nan 8.240 nan 0.000 0.442 55 V N 2.645 122.545 119.914 -0.025 0.000 2.546 55 V HA 0.758 4.878 4.120 0.001 0.000 0.284 55 V C 0.354 176.411 176.094 -0.060 0.000 1.050 55 V CA -0.599 61.677 62.300 -0.040 0.000 0.981 55 V CB 0.959 32.757 31.823 -0.041 0.000 0.990 55 V HN 1.100 nan 8.190 nan 0.000 0.474 56 A N 4.956 127.728 122.820 -0.081 0.000 2.475 56 A HA 0.828 5.149 4.320 0.001 0.000 0.301 56 A C -0.703 176.809 177.584 -0.120 0.000 1.059 56 A CA -0.910 51.066 52.037 -0.102 0.000 0.710 56 A CB 1.607 20.523 19.000 -0.141 0.000 1.288 56 A HN 0.767 nan 8.150 nan 0.000 0.408 57 K N 0.621 120.961 120.400 -0.101 0.000 2.270 57 K HA 0.628 4.949 4.320 0.001 0.000 0.255 57 K C -1.735 174.840 176.600 -0.042 0.000 0.936 57 K CA -0.560 55.697 56.287 -0.051 0.000 0.809 57 K CB 2.423 34.895 32.500 -0.046 0.000 1.131 57 K HN 0.497 nan 8.250 nan 0.000 0.427 58 L N 2.998 124.202 121.223 -0.033 0.000 2.343 58 L HA 0.319 4.660 4.340 0.001 0.000 0.278 58 L C -0.841 175.985 176.870 -0.075 0.000 0.996 58 L CA -0.475 54.307 54.840 -0.096 0.000 0.831 58 L CB 1.298 43.227 42.059 -0.216 0.000 1.232 58 L HN 0.551 nan 8.230 nan 0.000 0.413 59 N N 5.333 123.877 118.700 -0.260 0.000 2.411 59 N HA 0.079 4.820 4.740 0.001 0.000 0.259 59 N C 0.871 176.162 175.510 -0.364 0.000 1.103 59 N CA -0.291 52.315 53.050 -0.740 0.000 0.954 59 N CB 0.944 38.964 38.487 -0.779 0.000 1.085 59 N HN 0.636 nan 8.380 nan 0.000 0.485 60 I N 2.502 122.889 120.570 -0.305 0.000 2.614 60 I HA -0.152 4.019 4.170 0.001 0.000 0.258 60 I C 1.196 177.281 176.117 -0.054 0.000 1.189 60 I CA 0.733 61.983 61.300 -0.084 0.000 1.462 60 I CB -0.613 37.381 38.000 -0.011 0.000 1.092 60 I HN 0.501 nan 8.210 nan 0.000 0.442 61 D N 0.602 120.935 120.400 -0.112 0.000 2.137 61 D HA -0.118 4.523 4.640 0.001 0.000 0.202 61 D C 2.198 178.479 176.300 -0.032 0.000 0.970 61 D CA 1.047 55.037 54.000 -0.018 0.000 0.837 61 D CB -0.006 40.788 40.800 -0.009 0.000 0.981 61 D HN 0.430 nan 8.370 nan 0.000 0.475 62 Q N -0.270 119.485 119.800 -0.076 0.000 2.354 62 Q HA 0.097 4.438 4.340 0.001 0.000 0.203 62 Q C -0.059 175.929 176.000 -0.021 0.000 0.933 62 Q CA 0.443 56.224 55.803 -0.036 0.000 0.901 62 Q CB 0.212 28.932 28.738 -0.030 0.000 1.007 62 Q HN 0.177 nan 8.270 nan 0.000 0.495 63 N N 0.889 119.567 118.700 -0.036 0.000 2.791 63 N HA 0.124 4.865 4.740 0.001 0.000 0.265 63 N C -2.443 173.067 175.510 -0.000 0.000 1.580 63 N CA -0.950 52.092 53.050 -0.013 0.000 0.809 63 N CB 1.388 39.864 38.487 -0.018 0.000 1.178 63 N HN -0.018 nan 8.380 nan 0.000 0.499 64 P HA 0.087 nan 4.420 nan 0.000 0.249 64 P C 1.197 178.497 177.300 0.000 0.000 1.229 64 P CA 0.446 63.551 63.100 0.009 0.000 0.788 64 P CB 0.400 32.106 31.700 0.009 0.000 1.072 65 G N -0.370 108.427 108.800 -0.006 0.000 2.492 65 G HA2 -0.097 3.864 3.960 0.001 0.000 0.214 65 G HA3 -0.097 3.864 3.960 0.001 0.000 0.214 65 G C 1.303 176.181 174.900 -0.037 0.000 1.147 65 G CA 0.696 45.784 45.100 -0.019 0.000 0.809 65 G HN 0.150 nan 8.290 nan 0.000 0.533 66 T N 1.885 116.416 114.554 -0.038 0.000 2.732 66 T HA 0.077 4.428 4.350 0.001 0.000 0.261 66 T C 2.867 177.575 174.700 0.014 0.000 1.040 66 T CA 1.386 63.440 62.100 -0.078 0.000 1.145 66 T CB -0.489 68.219 68.868 -0.267 0.000 0.866 66 T HN 0.315 nan 8.240 nan 0.000 0.427 67 A N 2.561 125.388 122.820 0.012 0.000 1.881 67 A HA -0.135 4.186 4.320 0.001 0.000 0.219 67 A C 0.195 177.700 177.584 -0.132 0.000 1.215 67 A CA 1.901 53.820 52.037 -0.198 0.000 0.648 67 A CB -1.881 16.973 19.000 -0.243 0.000 0.832 67 A HN 0.380 nan 8.150 nan 0.000 0.455 68 P HA -0.166 nan 4.420 nan 0.000 0.218 68 P C 0.921 178.144 177.300 -0.129 0.000 1.146 68 P CA 1.640 64.684 63.100 -0.094 0.000 0.813 68 P CB -0.115 31.542 31.700 -0.072 0.000 0.778 69 K N -2.050 118.240 120.400 -0.185 0.000 2.288 69 K HA -0.063 4.258 4.320 0.001 0.000 0.201 69 K C 0.811 177.048 176.600 -0.605 0.000 1.048 69 K CA 1.034 57.089 56.287 -0.387 0.000 0.956 69 K CB -0.234 31.971 32.500 -0.491 0.000 0.746 69 K HN 0.291 nan 8.250 nan 0.000 0.461 70 Y N 0.024 120.295 120.300 -0.049 0.000 2.607 70 Y HA 0.247 4.798 4.550 0.001 0.000 0.266 70 Y C 1.007 176.858 175.900 -0.081 0.000 1.178 70 Y CA -0.317 57.765 58.100 -0.031 0.000 1.226 70 Y CB 0.691 39.170 38.460 0.031 0.000 1.144 70 Y HN 0.129 nan 8.280 nan 0.000 0.528 71 G N 1.353 110.132 108.800 -0.036 0.000 2.249 71 G HA2 -0.324 3.637 3.960 0.001 0.000 0.273 71 G HA3 -0.324 3.637 3.960 0.001 0.000 0.273 71 G C -0.079 174.783 174.900 -0.064 0.000 1.036 71 G CA 0.007 45.079 45.100 -0.047 0.000 0.824 71 G HN 0.418 nan 8.290 nan 0.000 0.504 72 I N 0.315 120.816 120.570 -0.114 0.000 2.322 72 I HA 0.275 4.446 4.170 0.001 0.000 0.292 72 I C 1.474 177.516 176.117 -0.125 0.000 1.060 72 I CA -0.727 60.467 61.300 -0.177 0.000 1.309 72 I CB 0.829 38.579 38.000 -0.416 0.000 1.415 72 I HN 0.018 nan 8.210 nan 0.000 0.492 73 R N 4.694 125.149 120.500 -0.076 0.000 2.362 73 R HA 0.395 4.735 4.340 0.001 0.000 0.227 73 R C 0.457 176.751 176.300 -0.010 0.000 0.905 73 R CA -0.205 55.872 56.100 -0.039 0.000 1.067 73 R CB 0.753 31.037 30.300 -0.027 0.000 1.078 73 R HN 0.760 nan 8.270 nan 0.000 0.516 74 G N 1.055 109.847 108.800 -0.013 0.000 2.576 74 G HA2 0.532 4.493 3.960 0.001 0.000 0.290 74 G HA3 0.532 4.493 3.960 0.001 0.000 0.290 74 G C -1.273 173.644 174.900 0.028 0.000 1.442 74 G CA -0.763 44.359 45.100 0.036 0.000 0.792 74 G HN 0.086 nan 8.290 nan 0.000 0.491 75 I N -1.710 118.900 120.570 0.066 0.000 2.865 75 I HA 0.748 4.919 4.170 0.001 0.000 0.302 75 I C -2.425 173.718 176.117 0.043 0.000 1.140 75 I CA -2.710 58.618 61.300 0.046 0.000 1.021 75 I CB 2.535 40.543 38.000 0.013 0.000 1.233 75 I HN 0.323 nan 8.210 nan 0.000 0.427 76 P HA 0.209 nan 4.420 nan 0.000 0.268 76 P C -0.713 176.621 177.300 0.056 0.000 1.204 76 P CA 0.226 63.355 63.100 0.049 0.000 0.768 76 P CB 0.855 32.573 31.700 0.029 0.000 0.842 77 T N 3.342 117.966 114.554 0.117 0.000 2.881 77 T HA 0.503 4.854 4.350 0.001 0.000 0.290 77 T C -0.141 174.699 174.700 0.232 0.000 1.000 77 T CA -0.515 61.657 62.100 0.120 0.000 0.978 77 T CB 0.898 69.802 68.868 0.060 0.000 0.997 77 T HN 0.199 nan 8.240 nan 0.000 0.443 78 L N 3.365 124.658 121.223 0.117 0.000 2.322 78 L HA 0.711 5.052 4.340 0.001 0.000 0.281 78 L C -1.014 175.946 176.870 0.149 0.000 1.014 78 L CA -1.108 53.806 54.840 0.123 0.000 0.815 78 L CB 1.552 43.602 42.059 -0.015 0.000 1.247 78 L HN 0.348 nan 8.230 nan 0.000 0.421 79 L N 4.144 125.531 121.223 0.273 0.000 2.372 79 L HA 0.479 4.820 4.340 0.001 0.000 0.273 79 L C -0.877 176.130 176.870 0.230 0.000 0.989 79 L CA -0.380 54.602 54.840 0.236 0.000 0.841 79 L CB 1.689 43.957 42.059 0.349 0.000 1.225 79 L HN 0.440 nan 8.230 nan 0.000 0.414 80 L N 5.205 126.532 121.223 0.173 0.000 2.360 80 L HA 0.477 4.818 4.340 0.001 0.000 0.276 80 L C -1.065 175.785 176.870 -0.034 0.000 1.121 80 L CA 0.807 55.739 54.840 0.153 0.000 0.845 80 L CB 0.140 42.296 42.059 0.161 0.000 1.143 80 L HN 0.460 nan 8.230 nan 0.000 0.452 81 F N 4.225 124.182 119.950 0.011 0.000 2.507 81 F HA 0.598 5.126 4.527 0.002 0.000 0.327 81 F C 0.081 175.867 175.800 -0.023 0.000 1.068 81 F CA -0.702 57.291 58.000 -0.012 0.000 0.965 81 F CB 1.671 40.637 39.000 -0.057 0.000 1.192 81 F HN 0.281 nan 8.300 nan 0.000 0.476 82 K N 1.348 121.841 120.400 0.155 0.000 2.507 82 K HA 0.281 4.602 4.320 0.001 0.000 0.251 82 K C -1.001 175.651 176.600 0.087 0.000 0.943 82 K CA -1.015 55.323 56.287 0.085 0.000 0.794 82 K CB 1.582 34.102 32.500 0.033 0.000 1.188 82 K HN 0.552 nan 8.250 nan 0.000 0.428 83 N N 1.752 120.487 118.700 0.059 0.000 2.698 83 N HA -0.214 4.527 4.740 0.001 0.000 0.258 83 N C 0.451 176.007 175.510 0.076 0.000 0.978 83 N CA 1.585 54.664 53.050 0.047 0.000 0.777 83 N CB -1.043 37.465 38.487 0.035 0.000 0.907 83 N HN 1.045 nan 8.380 nan 0.000 0.543 84 G N -1.237 107.622 108.800 0.099 0.000 2.225 84 G HA2 -0.320 3.641 3.960 0.001 0.000 0.267 84 G HA3 -0.320 3.641 3.960 0.001 0.000 0.267 84 G C -0.324 174.741 174.900 0.275 0.000 1.024 84 G CA 0.680 45.865 45.100 0.141 0.000 0.784 84 G HN 0.529 nan 8.290 nan 0.000 0.507 85 E N -0.848 119.526 120.200 0.291 0.000 2.293 85 E HA 0.431 4.782 4.350 0.001 0.000 0.270 85 E C 0.200 176.836 176.600 0.060 0.000 0.879 85 E CA -0.960 55.572 56.400 0.219 0.000 0.756 85 E CB 2.502 32.270 29.700 0.113 0.000 1.208 85 E HN 0.067 nan 8.360 nan 0.000 0.428 86 V N 2.131 121.942 119.914 -0.173 0.000 2.557 86 V HA -0.047 4.074 4.120 0.001 0.000 0.301 86 V C 1.065 177.045 176.094 -0.190 0.000 1.026 86 V CA 1.175 63.189 62.300 -0.476 0.000 1.137 86 V CB 0.749 32.376 31.823 -0.326 0.000 0.917 86 V HN 0.881 nan 8.190 nan 0.000 0.484 87 A N 4.138 126.854 122.820 -0.175 0.000 2.197 87 A HA 0.767 5.088 4.320 0.001 0.000 0.210 87 A C 0.858 178.412 177.584 -0.050 0.000 1.180 87 A CA 0.752 52.744 52.037 -0.075 0.000 0.846 87 A CB 0.288 19.256 19.000 -0.054 0.000 0.884 87 A HN 1.191 nan 8.150 nan 0.000 0.487 88 A N -1.544 121.260 122.820 -0.026 0.000 2.606 88 A HA 0.605 4.926 4.320 0.001 0.000 0.293 88 A C -0.170 177.459 177.584 0.075 0.000 1.082 88 A CA -0.367 51.706 52.037 0.061 0.000 0.685 88 A CB -0.051 19.046 19.000 0.162 0.000 1.284 88 A HN 0.069 nan 8.150 nan 0.000 0.408 89 T N 2.580 117.189 114.554 0.092 0.000 2.946 89 T HA 0.221 4.572 4.350 0.001 0.000 0.311 89 T C 0.637 175.362 174.700 0.042 0.000 1.063 89 T CA 0.453 62.585 62.100 0.053 0.000 1.139 89 T CB 0.030 68.924 68.868 0.044 0.000 0.994 89 T HN 0.710 nan 8.240 nan 0.000 0.547 90 K N 1.804 122.203 120.400 -0.002 0.000 2.485 90 K HA 0.274 4.595 4.320 0.001 0.000 0.277 90 K C -0.056 176.488 176.600 -0.093 0.000 0.990 90 K CA -0.632 55.637 56.287 -0.030 0.000 0.994 90 K CB 0.215 32.699 32.500 -0.026 0.000 0.906 90 K HN 0.391 nan 8.250 nan 0.000 0.488 91 V N -1.094 118.721 119.914 -0.166 0.000 3.113 91 V HA 0.759 4.880 4.120 0.001 0.000 0.316 91 V C 0.332 176.342 176.094 -0.140 0.000 1.125 91 V CA -0.396 61.764 62.300 -0.234 0.000 1.026 91 V CB 1.486 32.988 31.823 -0.535 0.000 1.080 91 V HN 0.952 nan 8.190 nan 0.000 0.444 92 G N -0.129 108.600 108.800 -0.118 0.000 2.849 92 G HA2 0.599 4.560 3.960 0.001 0.000 0.174 92 G HA3 0.599 4.560 3.960 0.001 0.000 0.174 92 G C 0.247 175.106 174.900 -0.068 0.000 1.370 92 G CA -0.437 44.624 45.100 -0.064 0.000 1.040 92 G HN 1.672 nan 8.290 nan 0.000 0.582 93 A N 0.229 123.025 122.820 -0.040 0.000 2.981 93 A HA 0.487 4.808 4.320 0.001 0.000 0.280 93 A C 0.511 178.068 177.584 -0.045 0.000 1.743 93 A CA -0.202 51.814 52.037 -0.035 0.000 1.430 93 A CB -1.179 17.812 19.000 -0.015 0.000 1.085 93 A HN 0.397 nan 8.150 nan 0.000 0.597 94 L N 1.795 122.976 121.223 -0.070 0.000 2.461 94 L HA 0.139 4.480 4.340 0.001 0.000 0.272 94 L C 1.392 178.242 176.870 -0.035 0.000 1.197 94 L CA -0.223 54.579 54.840 -0.063 0.000 0.836 94 L CB 0.650 42.650 42.059 -0.099 0.000 1.105 94 L HN 0.779 nan 8.230 nan 0.000 0.477 95 S N 1.724 117.413 115.700 -0.018 0.000 2.634 95 S HA 0.087 4.558 4.470 0.001 0.000 0.261 95 S C 0.928 175.530 174.600 0.003 0.000 1.271 95 S CA -0.522 57.674 58.200 -0.006 0.000 0.985 95 S CB 1.129 64.329 63.200 0.001 0.000 0.968 95 S HN 0.711 nan 8.310 nan 0.000 0.568 96 K N 0.606 121.012 120.400 0.010 0.000 2.063 96 K HA -0.101 4.220 4.320 0.001 0.000 0.208 96 K C 2.137 178.762 176.600 0.042 0.000 1.048 96 K CA 1.526 57.828 56.287 0.025 0.000 0.928 96 K CB -1.260 31.257 32.500 0.028 0.000 0.713 96 K HN 0.822 nan 8.250 nan 0.000 0.442 97 G N 0.806 109.629 108.800 0.037 0.000 2.421 97 G HA2 -0.286 3.675 3.960 0.001 0.000 0.216 97 G HA3 -0.286 3.675 3.960 0.001 0.000 0.216 97 G C 1.304 176.236 174.900 0.053 0.000 1.171 97 G CA 0.780 45.907 45.100 0.046 0.000 0.775 97 G HN 0.446 nan 8.290 nan 0.000 0.543 98 Q N -0.593 119.230 119.800 0.038 0.000 2.167 98 Q HA 0.048 4.389 4.340 0.001 0.000 0.202 98 Q C 2.406 178.447 176.000 0.069 0.000 0.970 98 Q CA 0.702 56.531 55.803 0.043 0.000 0.855 98 Q CB -0.207 28.538 28.738 0.011 0.000 0.911 98 Q HN 0.392 nan 8.270 nan 0.000 0.438 99 L N 1.073 122.325 121.223 0.050 0.000 2.109 99 L HA -0.118 4.223 4.340 0.001 0.000 0.207 99 L C 1.734 178.657 176.870 0.088 0.000 1.086 99 L CA 1.785 56.666 54.840 0.067 0.000 0.760 99 L CB -0.141 41.924 42.059 0.009 0.000 0.910 99 L HN -0.020 nan 8.230 nan 0.000 0.437 100 K N -0.623 119.831 120.400 0.089 0.000 2.097 100 K HA -0.172 4.149 4.320 0.001 0.000 0.205 100 K C 1.985 178.667 176.600 0.136 0.000 1.050 100 K CA 1.601 57.975 56.287 0.145 0.000 0.938 100 K CB -0.098 32.519 32.500 0.193 0.000 0.718 100 K HN 0.398 nan 8.250 nan 0.000 0.442 101 E N 0.075 120.346 120.200 0.119 0.000 2.051 101 E HA -0.200 4.150 4.350 0.001 0.000 0.192 101 E C 1.781 178.451 176.600 0.117 0.000 0.991 101 E CA 1.278 57.741 56.400 0.105 0.000 0.799 101 E CB -0.128 29.630 29.700 0.095 0.000 0.748 101 E HN 0.259 nan 8.360 nan 0.000 0.449 102 F N 1.130 121.073 119.950 -0.011 0.000 2.146 102 F HA -0.136 4.392 4.527 0.002 0.000 0.298 102 F C 1.770 177.546 175.800 -0.039 0.000 1.096 102 F CA 1.175 59.160 58.000 -0.024 0.000 1.275 102 F CB -0.083 38.897 39.000 -0.034 0.000 1.008 102 F HN -0.086 nan 8.300 nan 0.000 0.480 103 L N 0.122 121.240 121.223 -0.174 0.000 2.027 103 L HA -0.194 4.147 4.340 0.001 0.000 0.206 103 L C 2.212 178.995 176.870 -0.145 0.000 1.074 103 L CA 1.429 56.077 54.840 -0.320 0.000 0.745 103 L CB -0.941 40.843 42.059 -0.458 0.000 0.898 103 L HN 0.045 nan 8.230 nan 0.000 0.433 104 D N 0.465 120.878 120.400 0.021 0.000 2.158 104 D HA -0.204 4.437 4.640 0.001 0.000 0.197 104 D C 2.152 178.440 176.300 -0.020 0.000 0.995 104 D CA 1.617 55.654 54.000 0.062 0.000 0.846 104 D CB -0.078 40.778 40.800 0.093 0.000 0.941 104 D HN 0.346 nan 8.370 nan 0.000 0.456 105 A N 0.188 122.966 122.820 -0.069 0.000 2.066 105 A HA -0.080 4.241 4.320 0.001 0.000 0.218 105 A C 1.814 179.317 177.584 -0.136 0.000 1.157 105 A CA 0.972 52.960 52.037 -0.083 0.000 0.670 105 A CB -0.014 18.950 19.000 -0.059 0.000 0.804 105 A HN 0.142 nan 8.150 nan 0.000 0.453 106 N N -0.973 117.586 118.700 -0.234 0.000 2.273 106 N HA 0.199 4.940 4.740 0.001 0.000 0.192 106 N C 1.329 176.744 175.510 -0.160 0.000 1.132 106 N CA 0.248 53.152 53.050 -0.243 0.000 0.887 106 N CB 0.355 38.581 38.487 -0.435 0.000 1.048 106 N HN 0.400 nan 8.380 nan 0.000 0.490 107 L N 0.975 122.125 121.223 -0.121 0.000 2.202 107 L HA 0.283 4.624 4.340 0.001 0.000 0.205 107 L C 1.050 177.908 176.870 -0.020 0.000 1.083 107 L CA 0.302 55.114 54.840 -0.047 0.000 0.790 107 L CB -0.489 41.578 42.059 0.013 0.000 0.942 107 L HN -0.035 nan 8.230 nan 0.000 0.452 108 A N 0.000 122.809 122.820 -0.018 0.000 2.254 108 A HA 0.000 4.321 4.320 0.001 0.000 0.244 108 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 108 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486