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 3gek_1_D DATA FIRST_RESID 2 DATA SEQUENCE NXIDQLNITD FQVFTDXXXX XXXXKIYKFS SKXILSDFHA QPQGFLNGGA DATA SEQUENCE SLALAEITAG XASNAIGSGQ YFAFGQSINA NHLNPKKCEG FVNARGLLLK DATA SEQUENCE NGKRNHVWEI KITDENETLI SQITVVNALV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.488 175.510 -0.037 0.000 1.280 2 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 2 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 5 D N 1.574 121.906 120.400 -0.114 0.000 2.149 5 D HA -0.108 4.539 4.640 0.013 0.000 0.201 5 D C 1.915 178.095 176.300 -0.200 0.000 0.972 5 D CA 1.297 55.219 54.000 -0.130 0.000 0.835 5 D CB 0.055 40.788 40.800 -0.111 0.000 0.966 5 D HN 0.376 nan 8.370 nan 0.000 0.476 6 Q N -0.348 119.253 119.800 -0.332 0.000 2.297 6 Q HA -0.034 4.314 4.340 0.013 0.000 0.204 6 Q C 1.542 177.093 176.000 -0.748 0.000 0.962 6 Q CA 0.243 55.638 55.803 -0.679 0.000 0.879 6 Q CB 0.114 28.163 28.738 -1.149 0.000 0.947 6 Q HN 0.194 nan 8.270 nan 0.000 0.462 7 L N 1.259 122.263 121.223 -0.366 0.000 2.187 7 L HA -0.161 4.187 4.340 0.013 0.000 0.213 7 L C 0.536 177.493 176.870 0.145 0.000 1.100 7 L CA 1.372 56.217 54.840 0.007 0.000 0.765 7 L CB -1.204 40.912 42.059 0.095 0.000 0.904 7 L HN 0.434 nan 8.230 nan 0.000 0.437 8 N N 0.123 118.820 118.700 -0.006 0.000 2.648 8 N HA -0.222 4.526 4.740 0.013 0.000 0.265 8 N C -0.419 175.118 175.510 0.045 0.000 1.100 8 N CA -0.171 52.888 53.050 0.016 0.000 0.715 8 N CB -0.747 37.765 38.487 0.041 0.000 0.881 8 N HN 0.255 nan 8.380 nan 0.000 0.548 9 I N 1.952 122.535 120.570 0.022 0.000 2.312 9 I HA 0.184 4.361 4.170 0.013 0.000 0.291 9 I C 1.069 177.208 176.117 0.038 0.000 1.031 9 I CA -0.275 61.047 61.300 0.037 0.000 1.293 9 I CB 1.101 39.102 38.000 0.002 0.000 1.403 9 I HN 0.203 nan 8.210 nan 0.000 0.484 10 T N -0.167 114.422 114.554 0.057 0.000 2.942 10 T HA 0.398 4.756 4.350 0.013 0.000 0.289 10 T C -0.061 174.690 174.700 0.084 0.000 1.044 10 T CA -0.672 61.456 62.100 0.048 0.000 1.023 10 T CB 1.633 70.501 68.868 0.001 0.000 1.123 10 T HN 0.629 nan 8.240 nan 0.000 0.512 11 D N -0.831 119.612 120.400 0.073 0.000 2.811 11 D HA -0.173 4.475 4.640 0.013 0.000 0.231 11 D C -0.669 175.708 176.300 0.129 0.000 1.157 11 D CA 0.678 54.718 54.000 0.068 0.000 0.716 11 D CB -1.865 38.939 40.800 0.006 0.000 1.077 11 D HN 0.590 nan 8.370 nan 0.000 0.428 12 F N 1.787 121.760 119.950 0.039 0.000 2.543 12 F HA 0.216 4.754 4.527 0.018 0.000 0.375 12 F C 0.669 176.528 175.800 0.098 0.000 1.075 12 F CA 0.194 58.234 58.000 0.067 0.000 1.225 12 F CB 0.437 39.441 39.000 0.007 0.000 1.099 12 F HN 0.060 nan 8.300 nan 0.000 0.561 13 Q N 5.634 125.103 119.800 -0.553 0.000 2.263 13 Q HA 0.543 4.891 4.340 0.013 0.000 0.262 13 Q C -2.048 173.831 176.000 -0.202 0.000 0.984 13 Q CA -1.126 54.514 55.803 -0.273 0.000 0.813 13 Q CB 1.792 30.517 28.738 -0.021 0.000 1.299 13 Q HN 0.548 nan 8.270 nan 0.000 0.428 14 V N 5.164 124.996 119.914 -0.137 0.000 2.370 14 V HA 0.843 4.971 4.120 0.013 0.000 0.283 14 V C -1.575 174.676 176.094 0.261 0.000 1.023 14 V CA -0.412 61.902 62.300 0.025 0.000 0.857 14 V CB 0.624 32.465 31.823 0.029 0.000 0.985 14 V HN 0.722 nan 8.190 nan 0.000 0.443 15 F N 2.377 122.412 119.950 0.141 0.000 2.619 15 F HA 0.712 5.247 4.527 0.013 0.000 0.308 15 F C -0.384 175.472 175.800 0.094 0.000 1.097 15 F CA -0.862 57.200 58.000 0.103 0.000 0.953 15 F CB 1.188 40.208 39.000 0.033 0.000 1.287 15 F HN 0.262 nan 8.300 nan 0.000 0.446 16 T N 2.405 117.024 114.554 0.107 0.000 2.749 16 T HA 0.209 4.567 4.350 0.013 0.000 0.295 16 T C -0.356 174.387 174.700 0.072 0.000 0.936 16 T CA 0.014 62.053 62.100 -0.101 0.000 1.060 16 T CB 0.670 69.378 68.868 -0.268 0.000 0.904 16 T HN 0.761 nan 8.240 nan 0.000 0.500 27 I N -0.054 120.387 120.570 -0.215 0.000 2.308 27 I HA 0.314 4.492 4.170 0.013 0.000 0.293 27 I C -1.007 174.972 176.117 -0.231 0.000 1.078 27 I CA -0.697 60.501 61.300 -0.171 0.000 1.292 27 I CB -0.240 37.698 38.000 -0.102 0.000 1.423 27 I HN 0.405 nan 8.210 nan 0.000 0.493 28 Y N 6.029 126.260 120.300 -0.114 0.000 2.319 28 Y HA 0.471 5.031 4.550 0.017 0.000 0.328 28 Y C 0.394 176.254 175.900 -0.066 0.000 1.133 28 Y CA 0.133 58.186 58.100 -0.078 0.000 1.265 28 Y CB 1.045 39.477 38.460 -0.047 0.000 1.218 28 Y HN 0.558 nan 8.280 nan 0.000 0.508 29 K N 3.572 123.963 120.400 -0.015 0.000 2.508 29 K HA 0.554 4.882 4.320 0.013 0.000 0.260 29 K C -1.563 174.776 176.600 -0.434 0.000 0.949 29 K CA -0.894 55.245 56.287 -0.247 0.000 0.834 29 K CB 2.423 34.533 32.500 -0.650 0.000 1.365 29 K HN 0.499 nan 8.250 nan 0.000 0.437 30 F N -1.370 118.388 119.950 -0.320 0.000 2.603 30 F HA 0.786 5.323 4.527 0.018 0.000 0.317 30 F C -0.785 174.973 175.800 -0.070 0.000 1.066 30 F CA -0.891 56.915 58.000 -0.323 0.000 0.941 30 F CB 2.020 40.793 39.000 -0.379 0.000 1.291 30 F HN 0.374 nan 8.300 nan 0.000 0.472 31 S N 1.284 117.145 115.700 0.268 0.000 2.541 31 S HA 0.865 5.343 4.470 0.013 0.000 0.271 31 S C -1.343 173.424 174.600 0.278 0.000 1.133 31 S CA 0.198 58.538 58.200 0.234 0.000 0.876 31 S CB 1.364 64.718 63.200 0.257 0.000 1.105 31 S HN 1.753 nan 8.310 nan 0.000 0.470 32 S N 2.825 118.701 115.700 0.292 0.000 2.587 32 S HA 0.658 5.136 4.470 0.013 0.000 0.269 32 S C -1.532 173.188 174.600 0.201 0.000 1.154 32 S CA -1.070 57.301 58.200 0.285 0.000 0.824 32 S CB 1.341 64.819 63.200 0.462 0.000 1.118 32 S HN 0.776 nan 8.310 nan 0.000 0.462 36 L N 5.139 126.286 121.223 -0.126 0.000 2.275 36 L HA 0.683 5.031 4.340 0.013 0.000 0.288 36 L C 0.733 177.621 176.870 0.029 0.000 1.046 36 L CA -0.140 54.533 54.840 -0.278 0.000 0.805 36 L CB 1.652 43.591 42.059 -0.200 0.000 1.193 36 L HN 0.847 nan 8.230 nan 0.000 0.426 37 S N 0.002 115.873 115.700 0.284 0.000 2.874 37 S HA 0.375 4.853 4.470 0.013 0.000 0.318 37 S C 0.394 175.166 174.600 0.287 0.000 1.109 37 S CA -0.846 57.511 58.200 0.262 0.000 0.878 37 S CB 1.384 64.729 63.200 0.241 0.000 1.307 37 S HN 0.552 nan 8.310 nan 0.000 0.592 38 D N 0.210 120.725 120.400 0.192 0.000 2.178 38 D HA -0.075 4.572 4.640 0.013 0.000 0.201 38 D C 1.495 177.882 176.300 0.145 0.000 0.980 38 D CA 0.994 55.074 54.000 0.135 0.000 0.842 38 D CB -0.396 40.455 40.800 0.086 0.000 0.948 38 D HN 0.488 nan 8.370 nan 0.000 0.472 39 F N 1.809 121.772 119.950 0.022 0.000 2.111 39 F HA -0.278 4.255 4.527 0.010 0.000 0.300 39 F C 2.189 177.899 175.800 -0.150 0.000 1.088 39 F CA 1.747 59.684 58.000 -0.104 0.000 1.243 39 F CB -0.133 38.735 39.000 -0.219 0.000 0.996 39 F HN 0.151 nan 8.300 nan 0.000 0.483 40 H N -0.820 118.336 119.070 0.144 0.000 2.548 40 H HA 0.357 4.921 4.556 0.013 0.000 0.265 40 H C 0.840 176.165 175.328 -0.005 0.000 0.969 40 H CA 0.336 56.425 56.048 0.068 0.000 1.155 40 H CB -0.385 29.463 29.762 0.144 0.000 1.394 40 H HN 0.211 nan 8.280 nan 0.000 0.570 41 A N 2.190 125.060 122.820 0.083 0.000 2.331 41 A HA 0.280 4.608 4.320 0.013 0.000 0.283 41 A C 0.433 178.014 177.584 -0.005 0.000 1.142 41 A CA -0.711 51.353 52.037 0.045 0.000 0.812 41 A CB 0.525 19.544 19.000 0.031 0.000 1.074 41 A HN 0.304 nan 8.150 nan 0.000 0.497 42 Q N 2.595 122.405 119.800 0.016 0.000 2.185 42 Q HA 0.554 4.902 4.340 0.013 0.000 0.225 42 Q C -2.312 173.692 176.000 0.007 0.000 0.983 42 Q CA -1.383 54.422 55.803 0.003 0.000 0.950 42 Q CB -0.562 28.187 28.738 0.018 0.000 1.176 42 Q HN 0.349 nan 8.270 nan 0.000 0.510 43 P HA -0.162 nan 4.420 nan 0.000 0.216 43 P C 0.660 177.959 177.300 -0.001 0.000 1.150 43 P CA 1.252 64.350 63.100 -0.003 0.000 0.837 43 P CB 0.196 31.896 31.700 0.000 0.000 0.786 44 Q N -1.771 118.048 119.800 0.031 0.000 2.488 44 Q HA 0.195 4.543 4.340 0.013 0.000 0.211 44 Q C 1.457 177.396 176.000 -0.102 0.000 0.967 44 Q CA 1.179 56.999 55.803 0.028 0.000 0.926 44 Q CB -0.669 28.162 28.738 0.156 0.000 0.992 44 Q HN 0.312 nan 8.270 nan 0.000 0.506 45 G N -1.803 106.930 108.800 -0.111 0.000 2.179 45 G HA2 -0.229 3.739 3.960 0.013 0.000 0.220 45 G HA3 -0.229 3.739 3.960 0.013 0.000 0.220 45 G C -0.143 174.575 174.900 -0.303 0.000 0.990 45 G CA -0.418 44.543 45.100 -0.231 0.000 0.646 45 G HN 0.218 nan 8.290 nan 0.000 0.517 46 F N 0.002 119.943 119.950 -0.016 0.000 2.380 46 F HA 0.731 5.265 4.527 0.012 0.000 0.321 46 F C 0.775 176.565 175.800 -0.017 0.000 1.103 46 F CA -1.242 56.746 58.000 -0.020 0.000 1.067 46 F CB 0.793 39.774 39.000 -0.031 0.000 1.265 46 F HN 0.071 nan 8.300 nan 0.000 0.517 47 L N 2.771 124.124 121.223 0.217 0.000 2.540 47 L HA 0.066 4.414 4.340 0.013 0.000 0.276 47 L C 0.065 176.977 176.870 0.070 0.000 1.212 47 L CA -0.006 54.906 54.840 0.121 0.000 0.893 47 L CB -0.464 41.648 42.059 0.087 0.000 1.138 47 L HN 0.528 nan 8.230 nan 0.000 0.491 48 N N 3.401 122.132 118.700 0.052 0.000 2.475 48 N HA 0.141 4.889 4.740 0.013 0.000 0.267 48 N C 1.138 176.617 175.510 -0.053 0.000 1.169 48 N CA 0.813 53.857 53.050 -0.010 0.000 0.947 48 N CB 1.552 40.028 38.487 -0.019 0.000 1.061 48 N HN 0.788 nan 8.380 nan 0.000 0.466 49 G N 2.611 111.308 108.800 -0.172 0.000 2.442 49 G HA2 -0.219 3.749 3.960 0.013 0.000 0.219 49 G HA3 -0.219 3.749 3.960 0.013 0.000 0.219 49 G C 1.304 176.196 174.900 -0.012 0.000 1.141 49 G CA 0.879 45.800 45.100 -0.299 0.000 0.763 49 G HN 0.669 nan 8.290 nan 0.000 0.554 50 G N 1.097 109.897 108.800 -0.001 0.000 2.442 50 G HA2 0.014 3.981 3.960 0.013 0.000 0.219 50 G HA3 0.014 3.981 3.960 0.013 0.000 0.219 50 G C 2.024 176.954 174.900 0.050 0.000 1.141 50 G CA 1.506 46.624 45.100 0.031 0.000 0.763 50 G HN 0.645 nan 8.290 nan 0.000 0.554 51 A N 0.688 123.542 122.820 0.057 0.000 1.902 51 A HA 0.018 4.346 4.320 0.013 0.000 0.217 51 A C 2.705 180.376 177.584 0.146 0.000 1.181 51 A CA 2.242 54.355 52.037 0.126 0.000 0.623 51 A CB -0.600 18.528 19.000 0.213 0.000 0.818 51 A HN 0.308 nan 8.150 nan 0.000 0.443 52 S N -0.376 115.403 115.700 0.131 0.000 2.383 52 S HA -0.077 4.400 4.470 0.013 0.000 0.227 52 S C 1.748 176.434 174.600 0.144 0.000 1.026 52 S CA 1.272 59.560 58.200 0.146 0.000 0.981 52 S CB -0.318 62.979 63.200 0.162 0.000 0.818 52 S HN 0.357 nan 8.310 nan 0.000 0.472 53 L N 1.659 122.968 121.223 0.144 0.000 2.017 53 L HA 0.020 4.367 4.340 0.013 0.000 0.208 53 L C 2.628 179.541 176.870 0.071 0.000 1.073 53 L CA 1.667 56.572 54.840 0.109 0.000 0.745 53 L CB -1.557 40.564 42.059 0.103 0.000 0.894 53 L HN 0.281 nan 8.230 nan 0.000 0.432 54 A N -0.686 122.173 122.820 0.065 0.000 1.877 54 A HA -0.220 4.108 4.320 0.013 0.000 0.216 54 A C 2.301 179.903 177.584 0.031 0.000 1.186 54 A CA 1.827 53.886 52.037 0.037 0.000 0.620 54 A CB -0.936 18.094 19.000 0.050 0.000 0.822 54 A HN 0.354 nan 8.150 nan 0.000 0.443 55 L N -0.174 121.091 121.223 0.070 0.000 2.013 55 L HA -0.151 4.196 4.340 0.013 0.000 0.212 55 L C 2.633 179.535 176.870 0.053 0.000 1.073 55 L CA 2.464 57.346 54.840 0.070 0.000 0.753 55 L CB -0.720 41.411 42.059 0.121 0.000 0.890 55 L HN 0.349 nan 8.230 nan 0.000 0.432 56 A N -0.954 121.914 122.820 0.081 0.000 1.898 56 A HA -0.235 4.093 4.320 0.013 0.000 0.216 56 A C 2.322 179.922 177.584 0.025 0.000 1.181 56 A CA 1.581 53.678 52.037 0.099 0.000 0.620 56 A CB -0.728 18.344 19.000 0.121 0.000 0.819 56 A HN 0.619 nan 8.150 nan 0.000 0.442 57 E N -0.379 119.820 120.200 -0.001 0.000 2.106 57 E HA -0.162 4.196 4.350 0.013 0.000 0.192 57 E C 1.789 178.315 176.600 -0.123 0.000 0.984 57 E CA 1.257 57.630 56.400 -0.046 0.000 0.806 57 E CB -0.100 29.573 29.700 -0.045 0.000 0.750 57 E HN 0.478 nan 8.360 nan 0.000 0.458 58 I N 1.395 121.881 120.570 -0.139 0.000 2.133 58 I HA -0.216 3.962 4.170 0.013 0.000 0.238 58 I C 2.789 178.699 176.117 -0.346 0.000 1.074 58 I CA 1.926 63.099 61.300 -0.213 0.000 1.342 58 I CB -1.872 36.021 38.000 -0.179 0.000 1.053 58 I HN 0.338 nan 8.210 nan 0.000 0.404 59 T N -0.203 114.124 114.554 -0.379 0.000 2.881 59 T HA -0.045 4.313 4.350 0.013 0.000 0.270 59 T C 1.994 176.131 174.700 -0.939 0.000 1.068 59 T CA 1.143 62.847 62.100 -0.659 0.000 1.131 59 T CB -0.510 68.115 68.868 -0.405 0.000 0.871 59 T HN 0.281 nan 8.240 nan 0.000 0.479 60 A N 2.046 124.471 122.820 -0.659 0.000 1.930 60 A HA 0.423 4.751 4.320 0.013 0.000 0.217 60 A C 1.796 179.125 177.584 -0.425 0.000 1.175 60 A CA 0.905 52.512 52.037 -0.717 0.000 0.627 60 A CB -1.406 17.428 19.000 -0.277 0.000 0.815 60 A HN 0.705 nan 8.150 nan 0.000 0.443 64 S N 1.483 117.375 115.700 0.321 0.000 2.368 64 S HA -0.144 4.334 4.470 0.013 0.000 0.225 64 S C 1.752 176.569 174.600 0.362 0.000 1.030 64 S CA 1.651 60.198 58.200 0.578 0.000 0.999 64 S CB -0.370 63.176 63.200 0.577 0.000 0.844 64 S HN 0.610 nan 8.310 nan 0.000 0.459 65 N N 1.927 120.756 118.700 0.215 0.000 2.166 65 N HA 0.007 4.754 4.740 0.013 0.000 0.186 65 N C 1.700 177.233 175.510 0.040 0.000 1.019 65 N CA 1.223 54.344 53.050 0.119 0.000 0.856 65 N CB -0.570 38.002 38.487 0.142 0.000 0.993 65 N HN 0.421 nan 8.380 nan 0.000 0.426 66 A N 0.633 123.510 122.820 0.096 0.000 2.015 66 A HA 0.002 4.330 4.320 0.013 0.000 0.219 66 A C 2.225 179.842 177.584 0.055 0.000 1.163 66 A CA 0.669 52.760 52.037 0.090 0.000 0.646 66 A CB -0.462 18.634 19.000 0.160 0.000 0.806 66 A HN 0.226 nan 8.150 nan 0.000 0.448 67 I N -0.594 120.007 120.570 0.051 0.000 2.353 67 I HA -0.107 4.071 4.170 0.013 0.000 0.248 67 I C 2.628 178.710 176.117 -0.058 0.000 1.119 67 I CA 0.936 62.208 61.300 -0.047 0.000 1.417 67 I CB -0.497 37.388 38.000 -0.192 0.000 1.078 67 I HN 0.363 nan 8.210 nan 0.000 0.421 68 G N 0.513 109.189 108.800 -0.207 0.000 2.408 68 G HA2 -0.243 3.725 3.960 0.013 0.000 0.217 68 G HA3 -0.243 3.725 3.960 0.013 0.000 0.217 68 G C 0.971 175.639 174.900 -0.387 0.000 1.150 68 G CA 0.853 45.553 45.100 -0.666 0.000 0.776 68 G HN 0.544 nan 8.290 nan 0.000 0.542 69 S N -1.886 113.672 115.700 -0.237 0.000 3.608 69 S HA 0.099 4.577 4.470 0.013 0.000 0.382 69 S C 1.464 175.963 174.600 -0.169 0.000 0.945 69 S CA 1.208 59.326 58.200 -0.137 0.000 1.256 69 S CB -1.873 61.289 63.200 -0.062 0.000 0.913 69 S HN 2.433 nan 8.310 nan 0.000 0.518 70 G N 0.474 109.134 108.800 -0.233 0.000 2.254 70 G HA2 -0.307 3.660 3.960 0.013 0.000 0.225 70 G HA3 -0.307 3.660 3.960 0.013 0.000 0.225 70 G C 0.740 175.456 174.900 -0.308 0.000 1.003 70 G CA 0.494 45.453 45.100 -0.235 0.000 0.622 70 G HN 0.693 nan 8.290 nan 0.000 0.507 71 Q N -0.475 119.112 119.800 -0.355 0.000 2.230 71 Q HA 0.157 4.505 4.340 0.013 0.000 0.202 71 Q C 0.814 176.703 176.000 -0.185 0.000 0.963 71 Q CA 1.785 57.436 55.803 -0.254 0.000 0.866 71 Q CB -0.023 28.615 28.738 -0.167 0.000 0.931 71 Q HN 1.034 nan 8.270 nan 0.000 0.452 72 Y N -4.041 116.142 120.300 -0.195 0.000 2.624 72 Y HA 0.567 5.121 4.550 0.007 0.000 0.334 72 Y C -1.118 174.668 175.900 -0.191 0.000 1.155 72 Y CA -2.262 55.720 58.100 -0.198 0.000 1.046 72 Y CB 0.202 38.605 38.460 -0.096 0.000 1.316 72 Y HN -0.299 nan 8.280 nan 0.000 0.457 73 F N 1.846 121.931 119.950 0.225 0.000 2.397 73 F HA 0.791 5.339 4.527 0.034 0.000 0.331 73 F C 0.536 176.468 175.800 0.220 0.000 1.090 73 F CA -1.113 56.992 58.000 0.176 0.000 1.065 73 F CB 1.721 40.799 39.000 0.130 0.000 1.184 73 F HN 0.839 nan 8.300 nan 0.000 0.499 74 A N 3.411 126.473 122.820 0.404 0.000 2.309 74 A HA 0.615 4.943 4.320 0.013 0.000 0.298 74 A C -1.498 176.231 177.584 0.241 0.000 1.165 74 A CA -0.238 51.952 52.037 0.255 0.000 0.821 74 A CB 0.038 19.151 19.000 0.189 0.000 1.102 74 A HN 0.600 nan 8.150 nan 0.000 0.500 75 F N 1.929 121.917 119.950 0.062 0.000 2.612 75 F HA 0.513 5.024 4.527 -0.026 0.000 0.332 75 F C 0.831 176.651 175.800 0.034 0.000 1.167 75 F CA -0.313 57.708 58.000 0.035 0.000 0.970 75 F CB 1.446 40.466 39.000 0.034 0.000 1.234 75 F HN 0.788 nan 8.300 nan 0.000 0.453 76 G N 4.227 112.973 108.800 -0.089 0.000 2.178 76 G HA2 0.053 4.021 3.960 0.013 0.000 0.244 76 G HA3 0.053 4.021 3.960 0.013 0.000 0.244 76 G C 0.218 175.193 174.900 0.125 0.000 1.213 76 G CA 0.097 45.198 45.100 0.002 0.000 0.912 76 G HN 0.851 nan 8.290 nan 0.000 0.474 77 Q N 0.913 120.791 119.800 0.129 0.000 2.548 77 Q HA 0.188 4.536 4.340 0.013 0.000 0.230 77 Q C 1.005 177.059 176.000 0.090 0.000 0.899 77 Q CA 0.830 56.712 55.803 0.132 0.000 0.936 77 Q CB 0.502 29.307 28.738 0.113 0.000 1.114 77 Q HN 0.706 nan 8.270 nan 0.000 0.606 78 S N -0.556 115.191 115.700 0.079 0.000 2.556 78 S HA 0.660 5.138 4.470 0.013 0.000 0.271 78 S C -1.016 173.622 174.600 0.063 0.000 1.135 78 S CA -0.895 57.342 58.200 0.062 0.000 0.858 78 S CB 2.039 65.271 63.200 0.053 0.000 1.114 78 S HN 0.334 nan 8.310 nan 0.000 0.468 79 I N 1.346 121.946 120.570 0.050 0.000 2.692 79 I HA 0.646 4.824 4.170 0.013 0.000 0.293 79 I C -1.953 174.183 176.117 0.032 0.000 1.200 79 I CA -0.464 60.865 61.300 0.049 0.000 1.036 79 I CB 2.125 40.151 38.000 0.044 0.000 1.258 79 I HN 0.905 nan 8.210 nan 0.000 0.421 80 N N 5.119 123.836 118.700 0.028 0.000 2.258 80 N HA 0.868 5.616 4.740 0.013 0.000 0.299 80 N C -1.645 173.852 175.510 -0.021 0.000 1.047 80 N CA -0.312 52.739 53.050 0.002 0.000 0.814 80 N CB 2.268 40.758 38.487 0.005 0.000 1.413 80 N HN 0.766 nan 8.380 nan 0.000 0.478 81 A N 2.511 125.286 122.820 -0.074 0.000 2.449 81 A HA 0.644 4.971 4.320 0.013 0.000 0.302 81 A C -1.426 176.014 177.584 -0.241 0.000 1.048 81 A CA -0.807 51.138 52.037 -0.155 0.000 0.708 81 A CB 0.953 19.828 19.000 -0.209 0.000 1.274 81 A HN 0.812 nan 8.150 nan 0.000 0.410 82 N N 1.589 120.153 118.700 -0.227 0.000 2.442 82 N HA 0.420 5.168 4.740 0.013 0.000 0.274 82 N C -1.398 173.986 175.510 -0.210 0.000 1.002 82 N CA -0.600 52.328 53.050 -0.204 0.000 0.910 82 N CB 1.024 39.461 38.487 -0.084 0.000 1.244 82 N HN 0.604 nan 8.380 nan 0.000 0.492 83 H N 3.080 122.147 119.070 -0.006 0.000 2.864 83 H HA 0.121 4.684 4.556 0.012 0.000 0.281 83 H C 0.430 175.740 175.328 -0.030 0.000 1.093 83 H CA -0.346 55.691 56.048 -0.017 0.000 1.453 83 H CB 1.094 30.841 29.762 -0.025 0.000 1.462 83 H HN 0.453 nan 8.280 nan 0.000 0.480 84 L N 2.902 124.170 121.223 0.074 0.000 2.200 84 L HA 0.090 4.438 4.340 0.013 0.000 0.200 84 L C 0.372 177.241 176.870 -0.001 0.000 1.072 84 L CA 1.018 55.871 54.840 0.023 0.000 0.787 84 L CB -0.335 41.733 42.059 0.014 0.000 0.957 84 L HN 0.475 nan 8.230 nan 0.000 0.459 85 N N -1.089 117.607 118.700 -0.007 0.000 2.225 85 N HA 0.426 5.174 4.740 0.013 0.000 0.298 85 N C -2.647 172.813 175.510 -0.084 0.000 1.076 85 N CA -1.248 51.775 53.050 -0.045 0.000 0.792 85 N CB 1.960 40.432 38.487 -0.025 0.000 1.498 85 N HN -0.131 nan 8.380 nan 0.000 0.474 86 P HA 0.169 nan 4.420 nan 0.000 0.276 86 P C -1.100 176.150 177.300 -0.082 0.000 1.235 86 P CA -0.252 62.652 63.100 -0.326 0.000 0.772 86 P CB 0.669 31.871 31.700 -0.830 0.000 0.871 87 K N 2.876 123.304 120.400 0.047 0.000 2.307 87 K HA 0.349 4.676 4.320 0.013 0.000 0.263 87 K C -0.432 176.374 176.600 0.343 0.000 0.973 87 K CA -1.086 55.290 56.287 0.149 0.000 0.846 87 K CB 0.716 33.251 32.500 0.059 0.000 1.100 87 K HN 0.068 nan 8.250 nan 0.000 0.438 88 K N 3.685 124.263 120.400 0.298 0.000 2.451 88 K HA 0.034 4.362 4.320 0.013 0.000 0.280 88 K C -0.635 175.987 176.600 0.036 0.000 1.020 88 K CA -0.004 56.340 56.287 0.095 0.000 1.008 88 K CB 0.273 32.754 32.500 -0.031 0.000 0.917 88 K HN 0.674 nan 8.250 nan 0.000 0.478 89 C N 7.567 126.869 119.300 0.003 0.000 2.612 89 C HA 0.174 4.641 4.460 0.013 0.000 0.403 89 C C -0.727 174.264 174.990 0.001 0.000 1.056 89 C CA 0.075 59.106 59.018 0.021 0.000 1.256 89 C CB -2.448 25.318 27.740 0.043 0.000 1.741 89 C HN 0.862 nan 8.230 nan 0.000 0.542 90 E N 2.910 123.103 120.200 -0.011 0.000 2.407 90 E HA 0.571 4.928 4.350 0.013 0.000 0.279 90 E C 0.433 177.018 176.600 -0.025 0.000 1.012 90 E CA -0.252 56.141 56.400 -0.012 0.000 0.800 90 E CB 0.727 30.415 29.700 -0.020 0.000 1.276 90 E HN 0.669 nan 8.360 nan 0.000 0.452 91 G N 1.143 109.950 108.800 0.011 0.000 2.596 91 G HA2 -0.252 3.715 3.960 0.013 0.000 0.304 91 G HA3 -0.252 3.715 3.960 0.013 0.000 0.304 91 G C -0.265 174.712 174.900 0.128 0.000 1.189 91 G CA 0.931 46.063 45.100 0.053 0.000 0.986 91 G HN 1.250 nan 8.290 nan 0.000 0.548 92 F N -1.111 118.826 119.950 -0.022 0.000 2.662 92 F HA 0.785 5.319 4.527 0.012 0.000 0.312 92 F C -0.145 175.648 175.800 -0.011 0.000 1.113 92 F CA -0.788 57.194 58.000 -0.029 0.000 0.951 92 F CB 1.371 40.363 39.000 -0.013 0.000 1.344 92 F HN 1.136 nan 8.300 nan 0.000 0.462 93 V N -0.174 119.850 119.914 0.183 0.000 2.919 93 V HA 0.667 4.795 4.120 0.013 0.000 0.316 93 V C -1.200 175.065 176.094 0.285 0.000 1.077 93 V CA -1.006 61.376 62.300 0.136 0.000 0.977 93 V CB 1.744 33.609 31.823 0.070 0.000 1.039 93 V HN 0.868 nan 8.190 nan 0.000 0.441 94 N N 1.484 120.319 118.700 0.225 0.000 2.400 94 N HA 0.737 5.485 4.740 0.013 0.000 0.288 94 N C -0.510 175.090 175.510 0.150 0.000 1.024 94 N CA -0.157 53.017 53.050 0.205 0.000 0.894 94 N CB 1.827 40.429 38.487 0.192 0.000 1.173 94 N HN 1.163 nan 8.380 nan 0.000 0.487 95 A N 2.804 125.727 122.820 0.173 0.000 2.273 95 A HA 0.450 4.777 4.320 0.013 0.000 0.320 95 A C -0.180 177.457 177.584 0.088 0.000 1.358 95 A CA -0.639 51.500 52.037 0.169 0.000 0.910 95 A CB 0.180 19.340 19.000 0.266 0.000 1.159 95 A HN 0.638 nan 8.150 nan 0.000 0.526 96 R N 1.670 122.127 120.500 -0.071 0.000 2.393 96 R HA 0.593 4.940 4.340 0.013 0.000 0.310 96 R C 0.178 176.150 176.300 -0.547 0.000 0.968 96 R CA -0.315 55.619 56.100 -0.278 0.000 0.867 96 R CB 2.221 32.463 30.300 -0.096 0.000 1.124 96 R HN 0.720 nan 8.270 nan 0.000 0.450 97 G N 2.015 110.122 108.800 -1.155 0.000 2.448 97 G HA2 0.568 4.536 3.960 0.013 0.000 0.324 97 G HA3 0.568 4.536 3.960 0.013 0.000 0.324 97 G C -1.713 173.070 174.900 -0.194 0.000 1.203 97 G CA -0.484 44.076 45.100 -0.900 0.000 0.954 97 G HN 0.359 nan 8.290 nan 0.000 0.480 98 L N 1.721 123.034 121.223 0.150 0.000 2.381 98 L HA 0.644 4.992 4.340 0.013 0.000 0.274 98 L C -1.018 175.890 176.870 0.065 0.000 0.988 98 L CA -1.008 53.905 54.840 0.122 0.000 0.824 98 L CB 2.014 44.078 42.059 0.009 0.000 1.263 98 L HN 0.421 nan 8.230 nan 0.000 0.410 99 L N 5.667 126.717 121.223 -0.289 0.000 2.342 99 L HA 0.296 4.644 4.340 0.013 0.000 0.285 99 L C 0.456 177.095 176.870 -0.384 0.000 1.095 99 L CA 0.528 54.896 54.840 -0.788 0.000 0.843 99 L CB 0.486 41.876 42.059 -1.114 0.000 1.201 99 L HN 0.828 nan 8.230 nan 0.000 0.445 100 L N 2.833 123.878 121.223 -0.298 0.000 2.095 100 L HA 0.074 4.422 4.340 0.013 0.000 0.204 100 L C 0.617 177.385 176.870 -0.169 0.000 1.080 100 L CA 0.700 55.440 54.840 -0.167 0.000 0.759 100 L CB -0.291 41.712 42.059 -0.095 0.000 0.914 100 L HN 0.548 nan 8.230 nan 0.000 0.439 101 K N 0.440 120.709 120.400 -0.220 0.000 2.507 101 K HA 0.212 4.540 4.320 0.013 0.000 0.252 101 K C -0.798 175.658 176.600 -0.240 0.000 0.943 101 K CA -0.317 55.869 56.287 -0.169 0.000 0.808 101 K CB 1.049 33.492 32.500 -0.094 0.000 1.142 101 K HN -0.257 nan 8.250 nan 0.000 0.426 102 N N 2.931 121.512 118.700 -0.198 0.000 3.234 102 N HA 0.299 5.047 4.740 0.013 0.000 0.272 102 N C -0.574 174.915 175.510 -0.035 0.000 1.254 102 N CA -0.188 52.735 53.050 -0.212 0.000 1.087 102 N CB 0.550 38.949 38.487 -0.146 0.000 1.356 102 N HN 0.735 nan 8.380 nan 0.000 0.511 103 G N 0.525 109.343 108.800 0.029 0.000 2.557 103 G HA2 0.118 4.086 3.960 0.013 0.000 0.292 103 G HA3 0.118 4.086 3.960 0.013 0.000 0.292 103 G C 0.757 175.670 174.900 0.021 0.000 1.237 103 G CA -0.455 44.660 45.100 0.024 0.000 0.978 103 G HN 0.449 nan 8.290 nan 0.000 0.498 104 K N -0.784 119.607 120.400 -0.015 0.000 2.076 104 K HA 0.053 4.380 4.320 0.013 0.000 0.204 104 K C 2.284 178.814 176.600 -0.117 0.000 1.051 104 K CA 0.646 56.904 56.287 -0.048 0.000 0.949 104 K CB -0.046 32.438 32.500 -0.027 0.000 0.726 104 K HN 0.398 nan 8.250 nan 0.000 0.443 105 R N -0.230 120.216 120.500 -0.089 0.000 2.237 105 R HA 0.127 4.475 4.340 0.013 0.000 0.195 105 R C -0.114 176.116 176.300 -0.117 0.000 0.956 105 R CA 0.344 56.380 56.100 -0.107 0.000 1.029 105 R CB 0.353 30.617 30.300 -0.059 0.000 0.972 105 R HN 0.222 nan 8.270 nan 0.000 0.493 106 N N -0.806 117.853 118.700 -0.067 0.000 2.284 106 N HA 0.269 5.017 4.740 0.013 0.000 0.289 106 N C -1.488 174.087 175.510 0.109 0.000 1.179 106 N CA -0.619 52.420 53.050 -0.017 0.000 0.774 106 N CB 2.075 40.571 38.487 0.015 0.000 1.548 106 N HN 0.020 nan 8.380 nan 0.000 0.473 107 H N -0.188 118.853 119.070 -0.048 0.000 2.495 107 H HA 0.542 5.108 4.556 0.017 0.000 0.348 107 H C -1.085 174.198 175.328 -0.075 0.000 1.113 107 H CA -1.020 54.968 56.048 -0.100 0.000 1.195 107 H CB 1.847 31.599 29.762 -0.017 0.000 1.521 107 H HN 0.090 nan 8.280 nan 0.000 0.509 108 V N 3.898 123.746 119.914 -0.109 0.000 2.350 108 V HA 0.110 4.238 4.120 0.013 0.000 0.285 108 V C -0.967 175.037 176.094 -0.150 0.000 1.014 108 V CA -0.745 61.527 62.300 -0.046 0.000 0.831 108 V CB 0.693 32.498 31.823 -0.031 0.000 1.000 108 V HN 0.672 nan 8.190 nan 0.000 0.433 109 W N 2.793 124.153 121.300 0.100 0.000 2.429 109 W HA 0.492 5.159 4.660 0.011 0.000 0.314 109 W C 0.437 177.004 176.519 0.080 0.000 1.062 109 W CA -0.393 57.022 57.345 0.118 0.000 1.211 109 W CB 1.206 30.801 29.460 0.225 0.000 1.305 109 W HN 0.547 nan 8.180 nan 0.000 0.476 110 E N 4.823 125.179 120.200 0.261 0.000 2.167 110 E HA 0.386 4.744 4.350 0.013 0.000 0.284 110 E C -0.944 175.747 176.600 0.152 0.000 1.016 110 E CA -0.246 56.248 56.400 0.157 0.000 0.817 110 E CB 0.538 30.282 29.700 0.072 0.000 1.080 110 E HN 0.478 nan 8.360 nan 0.000 0.397 111 I N 4.507 125.152 120.570 0.125 0.000 2.436 111 I HA 0.316 4.494 4.170 0.013 0.000 0.289 111 I C -0.315 175.829 176.117 0.044 0.000 1.010 111 I CA -0.856 60.487 61.300 0.072 0.000 1.098 111 I CB 1.876 39.974 38.000 0.163 0.000 1.266 111 I HN 0.319 nan 8.210 nan 0.000 0.434 112 K N 6.494 126.898 120.400 0.006 0.000 2.235 112 K HA 0.576 4.904 4.320 0.013 0.000 0.266 112 K C -0.998 175.626 176.600 0.040 0.000 0.980 112 K CA -0.719 55.581 56.287 0.021 0.000 0.849 112 K CB 2.007 34.512 32.500 0.008 0.000 1.098 112 K HN 0.389 nan 8.250 nan 0.000 0.445 113 I N 3.643 124.249 120.570 0.059 0.000 2.312 113 I HA 0.174 4.352 4.170 0.013 0.000 0.290 113 I C 0.456 176.607 176.117 0.057 0.000 1.008 113 I CA -0.432 60.913 61.300 0.075 0.000 1.226 113 I CB 0.629 38.686 38.000 0.095 0.000 1.371 113 I HN 0.639 nan 8.210 nan 0.000 0.468 114 T N 1.562 116.150 114.554 0.056 0.000 2.887 114 T HA 0.566 4.924 4.350 0.013 0.000 0.288 114 T C -0.230 174.478 174.700 0.014 0.000 1.021 114 T CA -0.900 61.221 62.100 0.034 0.000 1.000 114 T CB 2.592 71.482 68.868 0.037 0.000 1.034 114 T HN 0.528 nan 8.240 nan 0.000 0.467 115 D N 0.731 121.112 120.400 -0.032 0.000 2.425 115 D HA 0.095 4.743 4.640 0.013 0.000 0.274 115 D C 1.366 177.560 176.300 -0.177 0.000 1.242 115 D CA -0.571 53.355 54.000 -0.123 0.000 1.060 115 D CB 0.406 41.138 40.800 -0.114 0.000 1.112 115 D HN 0.640 nan 8.370 nan 0.000 0.561 116 E N -0.394 119.595 120.200 -0.352 0.000 2.268 116 E HA -0.154 4.204 4.350 0.013 0.000 0.195 116 E C 0.446 176.988 176.600 -0.097 0.000 0.995 116 E CA 0.617 56.823 56.400 -0.323 0.000 0.836 116 E CB -0.594 28.791 29.700 -0.525 0.000 0.763 116 E HN 0.373 nan 8.360 nan 0.000 0.491 117 N N 1.349 120.000 118.700 -0.081 0.000 2.322 117 N HA -0.029 4.719 4.740 0.013 0.000 0.194 117 N C -0.334 175.168 175.510 -0.012 0.000 1.126 117 N CA 0.227 53.258 53.050 -0.032 0.000 0.845 117 N CB 0.306 38.775 38.487 -0.031 0.000 0.976 117 N HN 0.091 nan 8.380 nan 0.000 0.475 118 E N -0.897 119.298 120.200 -0.009 0.000 2.791 118 E HA -0.148 4.210 4.350 0.013 0.000 0.271 118 E C -0.675 175.927 176.600 0.004 0.000 1.044 118 E CA 0.657 57.062 56.400 0.009 0.000 0.814 118 E CB -2.592 27.120 29.700 0.020 0.000 1.400 118 E HN 0.210 nan 8.360 nan 0.000 0.423 119 T N 1.454 116.004 114.554 -0.007 0.000 2.814 119 T HA 0.285 4.643 4.350 0.013 0.000 0.297 119 T C 0.571 175.272 174.700 0.003 0.000 0.956 119 T CA -0.585 61.512 62.100 -0.004 0.000 1.123 119 T CB 0.718 69.580 68.868 -0.009 0.000 0.902 119 T HN 0.094 nan 8.240 nan 0.000 0.528 120 L N 5.900 127.127 121.223 0.008 0.000 2.456 120 L HA 0.137 4.485 4.340 0.013 0.000 0.277 120 L C 0.808 177.688 176.870 0.018 0.000 1.124 120 L CA 0.219 55.069 54.840 0.015 0.000 0.880 120 L CB -0.295 41.772 42.059 0.014 0.000 1.192 120 L HN 0.578 nan 8.230 nan 0.000 0.463 121 I N 1.904 122.491 120.570 0.029 0.000 2.556 121 I HA 0.126 4.304 4.170 0.013 0.000 0.251 121 I C 0.650 176.811 176.117 0.074 0.000 1.105 121 I CA 0.629 61.952 61.300 0.039 0.000 1.436 121 I CB -0.686 37.337 38.000 0.038 0.000 1.139 121 I HN 0.553 nan 8.210 nan 0.000 0.438 122 S N 0.192 115.941 115.700 0.082 0.000 2.536 122 S HA 0.458 4.936 4.470 0.013 0.000 0.271 122 S C -0.651 173.978 174.600 0.048 0.000 1.134 122 S CA -0.557 57.697 58.200 0.089 0.000 0.897 122 S CB 2.921 66.225 63.200 0.174 0.000 1.094 122 S HN 0.206 nan 8.310 nan 0.000 0.473 123 Q N 2.284 122.093 119.800 0.015 0.000 2.322 123 Q HA 0.749 5.097 4.340 0.013 0.000 0.265 123 Q C -1.595 174.408 176.000 0.005 0.000 0.985 123 Q CA -0.342 55.470 55.803 0.015 0.000 0.849 123 Q CB 0.717 29.458 28.738 0.005 0.000 1.274 123 Q HN 0.684 nan 8.270 nan 0.000 0.449 124 I N 2.965 123.557 120.570 0.036 0.000 2.569 124 I HA 0.375 4.553 4.170 0.013 0.000 0.290 124 I C -0.840 175.327 176.117 0.084 0.000 1.088 124 I CA -0.832 60.495 61.300 0.047 0.000 1.047 124 I CB 2.623 40.663 38.000 0.067 0.000 1.237 124 I HN 0.544 nan 8.210 nan 0.000 0.421 125 T N 5.242 119.842 114.554 0.077 0.000 2.779 125 T HA 0.534 4.892 4.350 0.013 0.000 0.280 125 T C -0.328 174.448 174.700 0.127 0.000 0.987 125 T CA -0.503 61.664 62.100 0.110 0.000 0.966 125 T CB 1.771 70.685 68.868 0.076 0.000 0.933 125 T HN 0.201 nan 8.240 nan 0.000 0.442 126 V N 4.046 124.078 119.914 0.197 0.000 2.409 126 V HA 0.407 4.535 4.120 0.013 0.000 0.291 126 V C -0.109 176.124 176.094 0.232 0.000 1.020 126 V CA -0.872 61.546 62.300 0.198 0.000 0.848 126 V CB 1.773 33.724 31.823 0.214 0.000 0.990 126 V HN 0.713 nan 8.190 nan 0.000 0.430 127 V N 4.835 124.847 119.914 0.163 0.000 2.364 127 V HA 0.411 4.539 4.120 0.013 0.000 0.272 127 V C 0.010 176.201 176.094 0.161 0.000 1.036 127 V CA -0.653 61.738 62.300 0.152 0.000 0.880 127 V CB 1.222 33.103 31.823 0.096 0.000 0.991 127 V HN 0.820 nan 8.190 nan 0.000 0.460 128 N N 3.368 122.189 118.700 0.202 0.000 2.438 128 N HA 0.600 5.348 4.740 0.013 0.000 0.282 128 N C 0.050 175.618 175.510 0.097 0.000 1.037 128 N CA -0.210 52.942 53.050 0.170 0.000 0.942 128 N CB 1.978 40.601 38.487 0.226 0.000 1.136 128 N HN 0.820 nan 8.380 nan 0.000 0.481 129 A N 1.898 124.783 122.820 0.108 0.000 2.388 129 A HA 0.419 4.747 4.320 0.013 0.000 0.257 129 A C -0.403 177.178 177.584 -0.004 0.000 1.095 129 A CA -0.239 51.828 52.037 0.051 0.000 0.791 129 A CB 0.064 19.117 19.000 0.088 0.000 1.029 129 A HN 0.512 nan 8.150 nan 0.000 0.489 130 L N 3.523 124.667 121.223 -0.132 0.000 2.283 130 L HA 0.391 4.739 4.340 0.013 0.000 0.281 130 L C 0.466 177.258 176.870 -0.131 0.000 1.033 130 L CA -0.006 54.671 54.840 -0.273 0.000 0.848 130 L CB 0.738 42.391 42.059 -0.677 0.000 1.226 130 L HN 0.628 nan 8.230 nan 0.000 0.429 131 V N 0.000 119.925 119.914 0.018 0.000 2.409 131 V HA 0.000 4.128 4.120 0.013 0.000 0.244 131 V CA 0.000 62.324 62.300 0.040 0.000 1.235 131 V CB 0.000 31.857 31.823 0.057 0.000 1.184 131 V HN 0.000 nan 8.190 nan 0.000 0.556