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 3d5b_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.682 176.600 0.136 0.000 0.988 11 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 11 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 12 F N 1.736 121.670 119.950 -0.026 0.000 2.541 12 F HA 0.301 4.828 4.527 0.000 0.000 0.325 12 F C 0.572 176.361 175.800 -0.019 0.000 1.230 12 F CA -0.745 57.236 58.000 -0.031 0.000 0.929 12 F CB -0.585 38.394 39.000 -0.037 0.000 1.545 12 F HN 0.421 nan 8.300 nan 0.000 0.482 13 R N 1.089 121.493 120.500 -0.160 0.000 2.122 13 R HA -0.138 4.202 4.340 0.000 0.000 0.236 13 R C 1.834 178.142 176.300 0.014 0.000 1.129 13 R CA 2.368 58.401 56.100 -0.111 0.000 0.925 13 R CB -0.783 29.458 30.300 -0.098 0.000 0.850 13 R HN 0.346 nan 8.270 nan 0.000 0.431 14 V N 1.536 121.470 119.914 0.033 0.000 2.313 14 V HA -0.355 3.765 4.120 0.000 0.000 0.253 14 V C 2.388 178.525 176.094 0.072 0.000 1.070 14 V CA 2.157 64.490 62.300 0.055 0.000 1.057 14 V CB -0.751 31.113 31.823 0.068 0.000 0.653 14 V HN 0.382 nan 8.190 nan 0.000 0.450 15 R N 0.431 120.994 120.500 0.105 0.000 2.112 15 R HA -0.205 4.135 4.340 0.000 0.000 0.242 15 R C 2.181 178.539 176.300 0.096 0.000 1.137 15 R CA 1.847 58.008 56.100 0.101 0.000 0.944 15 R CB -0.745 29.643 30.300 0.146 0.000 0.857 15 R HN 0.576 nan 8.270 nan 0.000 0.435 16 N N 0.755 119.536 118.700 0.135 0.000 2.289 16 N HA -0.173 4.567 4.740 0.000 0.000 0.184 16 N C 1.791 177.335 175.510 0.056 0.000 1.016 16 N CA 0.962 54.072 53.050 0.100 0.000 0.872 16 N CB -0.269 38.284 38.487 0.109 0.000 0.973 16 N HN 0.322 nan 8.380 nan 0.000 0.433 17 R N 1.609 122.138 120.500 0.048 0.000 2.070 17 R HA -0.060 4.280 4.340 0.000 0.000 0.232 17 R C 1.930 178.250 176.300 0.034 0.000 1.138 17 R CA 1.447 57.568 56.100 0.035 0.000 0.936 17 R CB -0.177 30.143 30.300 0.033 0.000 0.839 17 R HN 0.133 nan 8.270 nan 0.000 0.429 18 I N -0.424 120.169 120.570 0.038 0.000 3.111 18 I HA -0.044 4.126 4.170 0.000 0.000 0.272 18 I C 1.322 177.455 176.117 0.026 0.000 1.268 18 I CA 0.967 62.287 61.300 0.034 0.000 1.467 18 I CB -0.813 37.212 38.000 0.041 0.000 1.087 18 I HN 0.189 nan 8.210 nan 0.000 0.467 19 K N 1.565 121.981 120.400 0.026 0.000 2.280 19 K HA -0.032 4.288 4.320 0.000 0.000 0.202 19 K C 1.671 178.281 176.600 0.017 0.000 1.047 19 K CA 0.889 57.188 56.287 0.019 0.000 0.942 19 K CB 0.051 32.566 32.500 0.025 0.000 0.739 19 K HN 0.406 nan 8.250 nan 0.000 0.457 20 R N -0.730 119.781 120.500 0.020 0.000 2.397 20 R HA 0.104 4.444 4.340 0.000 0.000 0.241 20 R C 1.391 177.700 176.300 0.015 0.000 0.914 20 R CA 0.046 56.156 56.100 0.016 0.000 1.071 20 R CB 0.546 30.856 30.300 0.016 0.000 1.116 20 R HN 0.032 nan 8.270 nan 0.000 0.524 21 T N -0.238 114.327 114.554 0.018 0.000 2.623 21 T HA 0.078 4.428 4.350 0.000 0.000 0.254 21 T C 1.151 175.860 174.700 0.016 0.000 1.075 21 T CA 1.460 63.571 62.100 0.018 0.000 1.177 21 T CB 0.030 68.912 68.868 0.024 0.000 0.869 21 T HN 0.503 nan 8.240 nan 0.000 0.403 22 G N -0.176 108.634 108.800 0.016 0.000 3.159 22 G HA2 0.566 4.526 3.960 0.000 0.000 0.150 22 G HA3 0.566 4.526 3.960 0.000 0.000 0.150 22 G C -0.971 173.936 174.900 0.013 0.000 1.193 22 G CA -0.613 44.496 45.100 0.014 0.000 1.177 22 G HN 0.210 nan 8.290 nan 0.000 0.635 23 R N -0.793 119.715 120.500 0.014 0.000 2.943 23 R HA 0.685 5.025 4.340 0.000 0.000 0.246 23 R C -0.515 175.794 176.300 0.014 0.000 1.201 23 R CA -0.865 55.242 56.100 0.011 0.000 1.056 23 R CB 1.164 31.470 30.300 0.010 0.000 1.243 23 R HN 0.486 nan 8.270 nan 0.000 0.498 24 L N 1.247 122.477 121.223 0.011 0.000 3.721 24 L HA -0.245 4.095 4.340 0.000 0.000 0.625 24 L C 0.141 177.019 176.870 0.014 0.000 1.186 24 L CA 0.253 55.101 54.840 0.014 0.000 0.961 24 L CB -1.353 40.719 42.059 0.021 0.000 1.418 24 L HN 0.626 nan 8.230 nan 0.000 0.838 25 R N 2.325 122.825 120.500 0.000 0.000 2.582 25 R HA 0.540 4.880 4.340 0.000 0.000 0.271 25 R C -0.065 176.218 176.300 -0.029 0.000 1.078 25 R CA -0.658 55.432 56.100 -0.016 0.000 1.127 25 R CB 0.840 31.122 30.300 -0.029 0.000 1.038 25 R HN 0.486 nan 8.270 nan 0.000 0.500 26 L N 3.637 124.815 121.223 -0.075 0.000 2.506 26 L HA 0.262 4.602 4.340 0.000 0.000 0.247 26 L C -0.834 175.921 176.870 -0.192 0.000 1.141 26 L CA -0.317 54.468 54.840 -0.093 0.000 0.973 26 L CB 1.280 43.315 42.059 -0.041 0.000 1.319 26 L HN 0.718 nan 8.230 nan 0.000 0.455 27 S N 1.736 117.377 115.700 -0.098 0.000 2.507 27 S HA 0.063 4.533 4.470 0.000 0.000 0.299 27 S C 0.390 174.995 174.600 0.008 0.000 1.214 27 S CA -0.225 57.937 58.200 -0.064 0.000 1.137 27 S CB 0.430 63.619 63.200 -0.019 0.000 1.009 27 S HN 0.342 nan 8.310 nan 0.000 0.512 28 V N 5.894 125.799 119.914 -0.015 0.000 2.154 28 V HA 0.215 4.335 4.120 0.000 0.000 0.265 28 V C -0.131 176.149 176.094 0.310 0.000 1.293 28 V CA -0.540 61.834 62.300 0.124 0.000 1.205 28 V CB -1.061 30.815 31.823 0.087 0.000 1.306 28 V HN 0.777 nan 8.190 nan 0.000 0.479 29 F N 4.767 124.841 119.950 0.208 0.000 2.467 29 F HA 0.617 5.144 4.527 -0.000 0.000 0.362 29 F C 0.598 176.601 175.800 0.339 0.000 1.090 29 F CA -0.562 57.625 58.000 0.312 0.000 1.202 29 F CB 0.512 39.602 39.000 0.149 0.000 1.113 29 F HN 0.506 nan 8.300 nan 0.000 0.541 30 R N 4.087 124.358 120.500 -0.381 0.000 2.621 30 R HA 0.578 4.918 4.340 0.000 0.000 0.292 30 R C -0.858 175.128 176.300 -0.523 0.000 0.969 30 R CA -0.779 55.110 56.100 -0.352 0.000 0.887 30 R CB 1.332 31.402 30.300 -0.384 0.000 1.180 30 R HN 0.531 nan 8.270 nan 0.000 0.450 31 S N 1.672 117.283 115.700 -0.148 0.000 2.652 31 S HA 0.291 4.761 4.470 0.000 0.000 0.267 31 S C 0.967 175.550 174.600 -0.029 0.000 1.201 31 S CA -0.910 57.264 58.200 -0.043 0.000 0.996 31 S CB 0.321 63.605 63.200 0.141 0.000 1.054 31 S HN 0.673 nan 8.310 nan 0.000 0.561 32 L N 1.077 122.318 121.223 0.030 0.000 2.456 32 L HA 0.128 4.468 4.340 0.000 0.000 0.224 32 L C 2.101 179.002 176.870 0.053 0.000 1.148 32 L CA 0.920 55.775 54.840 0.025 0.000 0.825 32 L CB -0.198 41.885 42.059 0.040 0.000 0.937 32 L HN 0.560 nan 8.230 nan 0.000 0.450 33 K N -1.525 118.968 120.400 0.154 0.000 2.588 33 K HA 0.158 4.478 4.320 0.000 0.000 0.216 33 K C 0.036 176.637 176.600 0.001 0.000 1.382 33 K CA 0.010 56.353 56.287 0.093 0.000 1.008 33 K CB 0.818 33.378 32.500 0.101 0.000 1.138 33 K HN 0.281 nan 8.250 nan 0.000 0.619 34 H N -0.416 118.612 119.070 -0.070 0.000 2.737 34 H HA 0.437 4.993 4.556 0.000 0.000 0.358 34 H C -0.911 174.310 175.328 -0.179 0.000 1.187 34 H CA -1.050 54.905 56.048 -0.155 0.000 1.221 34 H CB 2.297 31.955 29.762 -0.173 0.000 1.799 34 H HN -0.057 nan 8.280 nan 0.000 0.568 35 I N 1.716 122.190 120.570 -0.159 0.000 2.588 35 I HA 0.150 4.320 4.170 0.000 0.000 0.278 35 I C -1.736 174.329 176.117 -0.087 0.000 1.144 35 I CA -0.368 60.884 61.300 -0.080 0.000 1.074 35 I CB -0.063 37.899 38.000 -0.064 0.000 1.235 35 I HN 0.330 nan 8.210 nan 0.000 0.472 36 Y N 5.498 125.893 120.300 0.158 0.000 2.309 36 Y HA 0.726 5.276 4.550 0.000 0.000 0.327 36 Y C 0.749 176.734 175.900 0.142 0.000 1.172 36 Y CA -0.438 57.762 58.100 0.167 0.000 1.280 36 Y CB 1.293 39.891 38.460 0.229 0.000 1.234 36 Y HN 0.663 nan 8.280 nan 0.000 0.512 37 A N 3.279 126.240 122.820 0.235 0.000 2.340 37 A HA 0.709 5.029 4.320 0.000 0.000 0.297 37 A C -1.143 176.517 177.584 0.127 0.000 1.195 37 A CA -0.856 51.277 52.037 0.161 0.000 0.769 37 A CB 0.608 19.681 19.000 0.121 0.000 1.163 37 A HN 0.747 nan 8.150 nan 0.000 0.472 38 Q N 1.776 121.636 119.800 0.100 0.000 2.353 38 Q HA 0.566 4.906 4.340 0.000 0.000 0.268 38 Q C -0.646 175.373 176.000 0.033 0.000 1.045 38 Q CA -0.474 55.366 55.803 0.062 0.000 0.811 38 Q CB 2.461 31.226 28.738 0.045 0.000 1.305 38 Q HN 0.596 nan 8.270 nan 0.000 0.447 39 I N 3.903 124.490 120.570 0.029 0.000 2.276 39 I HA 0.288 4.458 4.170 0.000 0.000 0.290 39 I C -0.560 175.562 176.117 0.007 0.000 1.109 39 I CA -0.132 61.179 61.300 0.019 0.000 1.229 39 I CB -0.415 37.601 38.000 0.027 0.000 1.452 39 I HN 0.649 nan 8.210 nan 0.000 0.497 40 I N 4.137 124.704 120.570 -0.005 0.000 2.321 40 I HA 0.206 4.376 4.170 0.000 0.000 0.291 40 I C 0.135 176.245 176.117 -0.012 0.000 0.998 40 I CA -0.593 60.700 61.300 -0.012 0.000 1.227 40 I CB 1.721 39.706 38.000 -0.025 0.000 1.368 40 I HN 0.332 nan 8.210 nan 0.000 0.466 41 D N 5.587 125.982 120.400 -0.008 0.000 2.249 41 D HA 0.201 4.841 4.640 0.000 0.000 0.246 41 D C -0.349 175.945 176.300 -0.011 0.000 1.114 41 D CA -0.148 53.848 54.000 -0.006 0.000 0.854 41 D CB 0.952 41.751 40.800 -0.002 0.000 1.132 41 D HN 0.344 nan 8.370 nan 0.000 0.461 42 D N 1.395 121.788 120.400 -0.011 0.000 2.393 42 D HA 0.144 4.784 4.640 0.000 0.000 0.246 42 D C 0.516 176.810 176.300 -0.010 0.000 1.275 42 D CA 0.059 54.051 54.000 -0.013 0.000 0.979 42 D CB 0.262 41.055 40.800 -0.011 0.000 1.101 42 D HN 0.591 nan 8.370 nan 0.000 0.505 43 E N -0.787 119.407 120.200 -0.011 0.000 3.070 43 E HA -0.335 4.015 4.350 0.000 0.000 0.285 43 E C 0.182 176.776 176.600 -0.009 0.000 0.972 43 E CA 1.199 57.594 56.400 -0.008 0.000 0.915 43 E CB -0.668 29.029 29.700 -0.004 0.000 1.466 43 E HN 0.669 nan 8.360 nan 0.000 0.432 44 K N -3.746 116.646 120.400 -0.013 0.000 2.813 44 K HA 0.137 4.457 4.320 0.000 0.000 0.172 44 K C 0.753 177.342 176.600 -0.018 0.000 2.133 44 K CA 0.025 56.304 56.287 -0.014 0.000 1.411 44 K CB -0.037 32.456 32.500 -0.010 0.000 2.404 44 K HN 0.592 nan 8.250 nan 0.000 0.565 45 G N 1.671 110.458 108.800 -0.021 0.000 2.638 45 G HA2 -0.015 3.945 3.960 0.000 0.000 0.269 45 G HA3 -0.015 3.945 3.960 0.000 0.000 0.269 45 G C -0.679 174.206 174.900 -0.025 0.000 1.141 45 G CA -0.088 44.995 45.100 -0.028 0.000 1.081 45 G HN 0.271 nan 8.290 nan 0.000 0.527 46 V N 0.345 120.247 119.914 -0.020 0.000 2.808 46 V HA 0.703 4.823 4.120 0.000 0.000 0.308 46 V C 0.421 176.507 176.094 -0.012 0.000 1.099 46 V CA -0.442 61.849 62.300 -0.016 0.000 0.920 46 V CB 2.276 34.093 31.823 -0.011 0.000 1.014 46 V HN 0.530 nan 8.190 nan 0.000 0.425 47 T N 5.214 119.761 114.554 -0.011 0.000 2.875 47 T HA 0.567 4.917 4.350 0.000 0.000 0.284 47 T C 0.491 175.193 174.700 0.004 0.000 0.995 47 T CA -0.242 61.856 62.100 -0.003 0.000 1.060 47 T CB 1.777 70.643 68.868 -0.003 0.000 0.967 47 T HN 0.334 nan 8.240 nan 0.000 0.476 48 L N 2.548 123.777 121.223 0.009 0.000 2.546 48 L HA 0.308 4.649 4.340 0.000 0.000 0.185 48 L C 0.721 177.602 176.870 0.019 0.000 1.247 48 L CA 0.508 55.356 54.840 0.013 0.000 0.848 48 L CB -0.325 41.743 42.059 0.014 0.000 1.133 48 L HN 0.377 nan 8.230 nan 0.000 0.504 49 V N 1.330 121.259 119.914 0.025 0.000 2.320 49 V HA 0.252 4.372 4.120 0.000 0.000 0.265 49 V C -0.189 175.929 176.094 0.041 0.000 1.048 49 V CA -0.431 61.888 62.300 0.031 0.000 0.865 49 V CB 0.216 32.059 31.823 0.034 0.000 1.043 49 V HN 0.412 nan 8.190 nan 0.000 0.474 50 S N 3.683 119.409 115.700 0.043 0.000 2.543 50 S HA 0.683 5.153 4.470 0.000 0.000 0.299 50 S C 0.103 174.745 174.600 0.071 0.000 1.125 50 S CA -0.401 57.835 58.200 0.061 0.000 1.098 50 S CB 1.199 64.432 63.200 0.056 0.000 1.063 50 S HN 0.850 nan 8.310 nan 0.000 0.493 51 A N 3.356 126.221 122.820 0.075 0.000 2.478 51 A HA 0.655 4.975 4.320 0.000 0.000 0.327 51 A C 0.643 178.274 177.584 0.078 0.000 1.431 51 A CA -0.646 51.430 52.037 0.065 0.000 1.014 51 A CB -0.008 19.023 19.000 0.050 0.000 1.143 51 A HN 0.673 nan 8.150 nan 0.000 0.532 52 S N 0.799 116.548 115.700 0.082 0.000 2.633 52 S HA 0.389 4.859 4.470 0.000 0.000 0.257 52 S C 1.317 175.879 174.600 -0.065 0.000 1.265 52 S CA 0.220 58.454 58.200 0.058 0.000 0.980 52 S CB 1.101 64.370 63.200 0.116 0.000 1.017 52 S HN 0.880 nan 8.310 nan 0.000 0.577 53 S N -1.040 114.529 115.700 -0.219 0.000 3.375 53 S HA 0.297 4.767 4.470 0.000 0.000 0.178 53 S C 1.244 175.733 174.600 -0.186 0.000 0.868 53 S CA -0.384 57.696 58.200 -0.201 0.000 1.129 53 S CB -0.772 62.275 63.200 -0.255 0.000 1.035 53 S HN 0.420 nan 8.310 nan 0.000 0.840 54 L N 2.161 123.229 121.223 -0.260 0.000 2.549 54 L HA 0.202 4.542 4.340 0.000 0.000 0.229 54 L C 1.688 178.533 176.870 -0.043 0.000 1.158 54 L CA 1.270 55.958 54.840 -0.253 0.000 0.842 54 L CB -1.601 40.002 42.059 -0.760 0.000 0.952 54 L HN 0.563 nan 8.230 nan 0.000 0.452 55 A N -1.530 121.288 122.820 -0.002 0.000 2.684 55 A HA 0.295 4.615 4.320 0.000 0.000 0.288 55 A C 1.232 178.857 177.584 0.068 0.000 1.337 55 A CA 0.054 52.161 52.037 0.117 0.000 0.946 55 A CB 0.100 19.284 19.000 0.308 0.000 1.093 55 A HN 0.277 nan 8.150 nan 0.000 0.543 56 L N -2.057 119.173 121.223 0.011 0.000 3.358 56 L HA 0.517 4.857 4.340 0.000 0.000 0.169 56 L C 1.189 178.059 176.870 0.000 0.000 1.158 56 L CA 1.419 56.266 54.840 0.012 0.000 0.861 56 L CB 0.139 42.197 42.059 -0.002 0.000 1.597 56 L HN 0.194 nan 8.230 nan 0.000 0.580 57 K N -1.766 118.623 120.400 -0.019 0.000 2.765 57 K HA 0.148 4.468 4.320 0.000 0.000 0.168 57 K C -0.153 176.427 176.600 -0.033 0.000 1.849 57 K CA -0.157 56.119 56.287 -0.019 0.000 1.350 57 K CB 0.194 32.688 32.500 -0.010 0.000 2.021 57 K HN 0.101 nan 8.250 nan 0.000 0.603 58 L N 3.858 125.055 121.223 -0.044 0.000 2.473 58 L HA -0.035 4.305 4.340 0.000 0.000 0.280 58 L C 1.122 177.956 176.870 -0.060 0.000 1.266 58 L CA 0.848 55.658 54.840 -0.050 0.000 0.824 58 L CB 0.092 42.117 42.059 -0.057 0.000 1.091 58 L HN 0.289 nan 8.230 nan 0.000 0.534 59 K N 0.274 120.641 120.400 -0.056 0.000 3.065 59 K HA 0.368 4.688 4.320 0.000 0.000 0.355 59 K C 0.373 176.927 176.600 -0.077 0.000 1.026 59 K CA 0.121 56.375 56.287 -0.056 0.000 1.177 59 K CB -0.461 32.011 32.500 -0.045 0.000 1.076 59 K HN 0.627 nan 8.250 nan 0.000 0.456 60 G N 0.429 109.187 108.800 -0.070 0.000 4.465 60 G HA2 0.202 4.162 3.960 0.000 0.000 0.330 60 G HA3 0.202 4.162 3.960 0.000 0.000 0.330 60 G C -1.330 173.527 174.900 -0.071 0.000 1.475 60 G CA -0.540 44.511 45.100 -0.082 0.000 0.955 60 G HN 0.662 nan 8.290 nan 0.000 0.516 61 N N 1.728 120.383 118.700 -0.076 0.000 2.751 61 N HA 0.069 4.809 4.740 0.000 0.000 0.234 61 N C 1.637 177.103 175.510 -0.073 0.000 1.403 61 N CA -0.485 52.525 53.050 -0.066 0.000 0.747 61 N CB 0.441 38.896 38.487 -0.054 0.000 1.326 61 N HN 0.357 nan 8.380 nan 0.000 0.532 62 K N -0.748 119.603 120.400 -0.083 0.000 2.067 62 K HA -0.354 3.966 4.320 0.000 0.000 0.226 62 K C 1.503 178.055 176.600 -0.080 0.000 1.046 62 K CA 2.784 59.019 56.287 -0.088 0.000 0.967 62 K CB -1.450 31.000 32.500 -0.084 0.000 0.749 62 K HN 0.479 nan 8.250 nan 0.000 0.456 63 T N -0.443 114.065 114.554 -0.077 0.000 2.622 63 T HA -0.169 4.181 4.350 0.000 0.000 0.266 63 T C 1.881 176.544 174.700 -0.062 0.000 1.047 63 T CA 1.528 63.582 62.100 -0.077 0.000 1.159 63 T CB -0.475 68.342 68.868 -0.085 0.000 0.863 63 T HN 0.285 nan 8.240 nan 0.000 0.422 64 E N 0.912 121.078 120.200 -0.057 0.000 2.097 64 E HA -0.063 4.287 4.350 0.000 0.000 0.196 64 E C 2.359 178.932 176.600 -0.044 0.000 1.000 64 E CA 0.904 57.276 56.400 -0.046 0.000 0.804 64 E CB -0.918 28.756 29.700 -0.043 0.000 0.740 64 E HN 0.392 nan 8.360 nan 0.000 0.454 65 V N 0.783 120.665 119.914 -0.054 0.000 2.332 65 V HA -0.310 3.810 4.120 0.000 0.000 0.248 65 V C 2.224 178.291 176.094 -0.045 0.000 1.055 65 V CA 1.806 64.073 62.300 -0.056 0.000 1.038 65 V CB -0.926 30.849 31.823 -0.080 0.000 0.651 65 V HN 0.372 nan 8.190 nan 0.000 0.450 66 A N 0.208 123.001 122.820 -0.045 0.000 1.978 66 A HA -0.258 4.062 4.320 0.000 0.000 0.220 66 A C 2.359 179.939 177.584 -0.006 0.000 1.170 66 A CA 2.041 54.063 52.037 -0.024 0.000 0.636 66 A CB -0.446 18.537 19.000 -0.029 0.000 0.810 66 A HN 0.598 nan 8.150 nan 0.000 0.448 67 R N -0.709 119.782 120.500 -0.016 0.000 2.061 67 R HA -0.120 4.220 4.340 0.000 0.000 0.230 67 R C 2.432 178.731 176.300 -0.002 0.000 1.140 67 R CA 1.568 57.663 56.100 -0.007 0.000 0.940 67 R CB -0.525 29.765 30.300 -0.016 0.000 0.839 67 R HN 0.651 nan 8.270 nan 0.000 0.429 68 Q N 0.457 120.250 119.800 -0.011 0.000 2.181 68 Q HA -0.124 4.216 4.340 0.000 0.000 0.205 68 Q C 2.223 178.222 176.000 -0.003 0.000 0.980 68 Q CA 1.387 57.185 55.803 -0.009 0.000 0.862 68 Q CB -0.115 28.613 28.738 -0.018 0.000 0.905 68 Q HN 0.194 nan 8.270 nan 0.000 0.429 69 V N 0.181 120.093 119.914 -0.003 0.000 2.591 69 V HA -0.057 4.063 4.120 0.000 0.000 0.249 69 V C 1.926 178.036 176.094 0.028 0.000 1.053 69 V CA 1.892 64.196 62.300 0.007 0.000 1.068 69 V CB -0.447 31.374 31.823 -0.002 0.000 0.689 69 V HN 0.451 nan 8.190 nan 0.000 0.462 70 G N 0.121 108.940 108.800 0.032 0.000 2.418 70 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 70 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 70 G C 1.664 176.587 174.900 0.039 0.000 1.158 70 G CA 0.814 45.944 45.100 0.049 0.000 0.771 70 G HN 0.524 nan 8.290 nan 0.000 0.545 71 R N 0.567 121.082 120.500 0.025 0.000 2.115 71 R HA 0.124 4.464 4.340 0.000 0.000 0.230 71 R C 2.985 179.297 176.300 0.021 0.000 1.111 71 R CA 0.898 57.011 56.100 0.020 0.000 0.976 71 R CB -0.362 29.945 30.300 0.012 0.000 0.870 71 R HN 0.331 nan 8.270 nan 0.000 0.445 72 A N 1.696 124.529 122.820 0.020 0.000 1.908 72 A HA -0.156 4.164 4.320 0.000 0.000 0.218 72 A C 2.196 179.797 177.584 0.028 0.000 1.181 72 A CA 1.251 53.300 52.037 0.021 0.000 0.627 72 A CB -0.575 18.436 19.000 0.018 0.000 0.818 72 A HN 0.174 nan 8.150 nan 0.000 0.445 73 L N -0.828 120.417 121.223 0.037 0.000 2.012 73 L HA -0.234 4.106 4.340 0.000 0.000 0.210 73 L C 3.143 180.035 176.870 0.038 0.000 1.073 73 L CA 1.153 56.020 54.840 0.044 0.000 0.748 73 L CB -0.701 41.394 42.059 0.060 0.000 0.891 73 L HN 0.451 nan 8.230 nan 0.000 0.431 74 A N 0.191 123.032 122.820 0.035 0.000 1.859 74 A HA -0.271 4.049 4.320 0.000 0.000 0.217 74 A C 2.170 179.768 177.584 0.023 0.000 1.198 74 A CA 2.091 54.146 52.037 0.029 0.000 0.629 74 A CB -0.652 18.364 19.000 0.025 0.000 0.830 74 A HN 0.494 nan 8.150 nan 0.000 0.446 75 E N -0.204 120.009 120.200 0.020 0.000 2.058 75 E HA -0.236 4.114 4.350 0.000 0.000 0.194 75 E C 2.094 178.704 176.600 0.017 0.000 0.997 75 E CA 1.649 58.059 56.400 0.017 0.000 0.801 75 E CB -0.227 29.482 29.700 0.014 0.000 0.746 75 E HN 0.666 nan 8.360 nan 0.000 0.450 76 K N 0.497 120.909 120.400 0.020 0.000 2.155 76 K HA 0.005 4.325 4.320 0.000 0.000 0.203 76 K C 2.158 178.771 176.600 0.021 0.000 1.052 76 K CA 0.863 57.162 56.287 0.020 0.000 0.948 76 K CB -0.017 32.497 32.500 0.023 0.000 0.728 76 K HN 0.033 nan 8.250 nan 0.000 0.448 77 A N 1.856 124.690 122.820 0.025 0.000 1.841 77 A HA -0.093 4.227 4.320 0.000 0.000 0.214 77 A C 2.152 179.748 177.584 0.021 0.000 1.195 77 A CA 1.120 53.173 52.037 0.025 0.000 0.611 77 A CB -0.799 18.220 19.000 0.032 0.000 0.835 77 A HN 0.135 nan 8.150 nan 0.000 0.443 78 L N -0.532 120.703 121.223 0.020 0.000 2.127 78 L HA -0.241 4.099 4.340 0.000 0.000 0.211 78 L C 3.045 179.924 176.870 0.014 0.000 1.089 78 L CA 0.920 55.770 54.840 0.016 0.000 0.757 78 L CB -0.716 41.352 42.059 0.015 0.000 0.899 78 L HN 0.488 nan 8.230 nan 0.000 0.434 79 A N 0.698 123.527 122.820 0.014 0.000 1.851 79 A HA -0.178 4.142 4.320 0.000 0.000 0.216 79 A C 2.133 179.724 177.584 0.011 0.000 1.195 79 A CA 1.529 53.574 52.037 0.012 0.000 0.622 79 A CB -0.826 18.181 19.000 0.012 0.000 0.831 79 A HN 0.390 nan 8.150 nan 0.000 0.444 80 L N -1.130 120.101 121.223 0.013 0.000 2.549 80 L HA 0.089 4.429 4.340 0.000 0.000 0.229 80 L C 1.685 178.562 176.870 0.011 0.000 1.158 80 L CA 0.608 55.455 54.840 0.012 0.000 0.842 80 L CB -0.585 41.482 42.059 0.013 0.000 0.952 80 L HN 0.703 nan 8.230 nan 0.000 0.452 81 G N 0.017 108.825 108.800 0.012 0.000 2.141 81 G HA2 -0.208 3.752 3.960 0.000 0.000 0.231 81 G HA3 -0.208 3.752 3.960 0.000 0.000 0.231 81 G C 0.165 175.073 174.900 0.014 0.000 0.984 81 G CA -0.481 44.626 45.100 0.012 0.000 0.660 81 G HN 0.123 nan 8.290 nan 0.000 0.525 82 I N 0.226 120.806 120.570 0.016 0.000 2.474 82 I HA 0.442 4.612 4.170 0.000 0.000 0.287 82 I C 1.013 177.143 176.117 0.022 0.000 1.048 82 I CA 0.283 61.594 61.300 0.019 0.000 1.383 82 I CB 1.422 39.434 38.000 0.021 0.000 1.412 82 I HN 0.222 nan 8.210 nan 0.000 0.531 83 K N 3.010 123.423 120.400 0.022 0.000 2.601 83 K HA 0.030 4.350 4.320 0.000 0.000 0.214 83 K C 0.367 176.983 176.600 0.027 0.000 1.628 83 K CA -0.157 56.144 56.287 0.024 0.000 1.036 83 K CB 0.629 33.140 32.500 0.019 0.000 1.352 83 K HN 0.509 nan 8.250 nan 0.000 0.607 84 Q N 2.158 121.974 119.800 0.027 0.000 2.283 84 Q HA 0.022 4.362 4.340 0.000 0.000 0.269 84 Q C -0.281 175.745 176.000 0.043 0.000 1.187 84 Q CA 0.355 56.176 55.803 0.030 0.000 0.922 84 Q CB 0.560 29.313 28.738 0.025 0.000 1.323 84 Q HN 0.050 nan 8.270 nan 0.000 0.432 85 V N 3.708 123.651 119.914 0.049 0.000 3.273 85 V HA 0.180 4.300 4.120 0.000 0.000 0.379 85 V C 0.675 176.832 176.094 0.105 0.000 1.256 85 V CA 0.216 62.561 62.300 0.075 0.000 1.455 85 V CB -1.438 30.422 31.823 0.061 0.000 1.247 85 V HN 0.798 nan 8.190 nan 0.000 0.469 86 A N 1.157 124.027 122.820 0.084 0.000 2.535 86 A HA 0.277 4.597 4.320 0.000 0.000 0.290 86 A C -0.280 177.379 177.584 0.124 0.000 1.270 86 A CA 0.044 52.135 52.037 0.089 0.000 0.937 86 A CB -0.627 18.403 19.000 0.050 0.000 1.096 86 A HN 0.495 nan 8.150 nan 0.000 0.534 87 F N 2.462 122.419 119.950 0.011 0.000 2.389 87 F HA 0.447 4.974 4.527 -0.000 0.000 0.337 87 F C 0.165 175.985 175.800 0.034 0.000 1.112 87 F CA -0.515 57.498 58.000 0.022 0.000 1.192 87 F CB 1.135 40.137 39.000 0.004 0.000 1.185 87 F HN 0.504 nan 8.300 nan 0.000 0.552 88 D N 4.913 124.781 120.400 -0.888 0.000 2.446 88 D HA 0.262 4.902 4.640 0.000 0.000 0.251 88 D C 0.857 176.727 176.300 -0.717 0.000 1.137 88 D CA -0.328 53.348 54.000 -0.541 0.000 0.890 88 D CB 0.688 41.310 40.800 -0.296 0.000 1.071 88 D HN 0.636 nan 8.370 nan 0.000 0.528 89 R N 2.217 122.573 120.500 -0.241 0.000 2.119 89 R HA -0.005 4.335 4.340 0.000 0.000 0.246 89 R C 1.105 177.458 176.300 0.088 0.000 1.146 89 R CA 1.020 57.222 56.100 0.170 0.000 0.962 89 R CB -0.319 30.171 30.300 0.317 0.000 0.863 89 R HN 0.601 nan 8.270 nan 0.000 0.442 90 G N 1.853 110.643 108.800 -0.017 0.000 2.402 90 G HA2 -0.143 3.817 3.960 0.000 0.000 0.206 90 G HA3 -0.143 3.817 3.960 0.000 0.000 0.206 90 G C -2.015 172.706 174.900 -0.299 0.000 0.637 90 G CA -0.602 44.443 45.100 -0.093 0.000 0.974 90 G HN 0.127 nan 8.290 nan 0.000 0.308 91 P HA -0.163 nan 4.420 nan 0.000 0.020 91 P C -0.259 176.870 177.300 -0.285 0.000 0.552 91 P CA 1.458 64.450 63.100 -0.180 0.000 1.026 91 P CB -0.943 30.667 31.700 -0.151 0.000 1.877 92 Y N -0.954 119.414 120.300 0.113 0.000 2.512 92 Y HA 0.426 4.976 4.550 0.000 0.000 0.348 92 Y C 0.830 176.821 175.900 0.151 0.000 0.990 92 Y CA -1.736 56.432 58.100 0.114 0.000 1.033 92 Y CB 1.805 40.332 38.460 0.112 0.000 1.259 92 Y HN -0.352 nan 8.280 nan 0.000 0.461 93 K N 2.101 122.691 120.400 0.316 0.000 2.285 93 K HA 0.127 4.447 4.320 0.000 0.000 0.286 93 K C -1.125 175.641 176.600 0.277 0.000 1.072 93 K CA -0.364 56.070 56.287 0.244 0.000 0.913 93 K CB 0.027 32.621 32.500 0.156 0.000 1.067 93 K HN 0.552 nan 8.250 nan 0.000 0.479 94 Y N 5.294 125.695 120.300 0.168 0.000 2.781 94 Y HA 0.024 4.574 4.550 -0.000 0.000 0.365 94 Y C 0.048 176.038 175.900 0.150 0.000 1.291 94 Y CA 1.202 59.375 58.100 0.122 0.000 1.772 94 Y CB -0.202 38.289 38.460 0.051 0.000 1.361 94 Y HN 0.970 nan 8.280 nan 0.000 0.484 95 H N 1.814 120.698 119.070 -0.310 0.000 2.040 95 H HA 0.263 4.819 4.556 0.000 0.000 0.152 95 H C 1.123 176.306 175.328 -0.242 0.000 0.955 95 H CA 0.668 56.533 56.048 -0.305 0.000 0.849 95 H CB 0.048 29.734 29.762 -0.127 0.000 0.800 95 H HN 0.557 nan 8.280 nan 0.000 0.375 96 G N 0.535 109.136 108.800 -0.331 0.000 2.930 96 G HA2 0.170 4.130 3.960 0.000 0.000 0.209 96 G HA3 0.170 4.130 3.960 0.000 0.000 0.209 96 G C 0.908 175.686 174.900 -0.204 0.000 2.018 96 G CA 0.015 44.904 45.100 -0.351 0.000 0.751 96 G HN 0.208 nan 8.290 nan 0.000 0.770 97 R N 0.227 120.642 120.500 -0.142 0.000 2.061 97 R HA -0.066 4.274 4.340 0.000 0.000 0.230 97 R C 2.693 178.965 176.300 -0.047 0.000 1.140 97 R CA 1.857 57.894 56.100 -0.104 0.000 0.940 97 R CB -1.084 29.142 30.300 -0.122 0.000 0.839 97 R HN 0.351 nan 8.270 nan 0.000 0.429 98 V N 0.463 120.366 119.914 -0.018 0.000 2.660 98 V HA -0.281 3.839 4.120 0.000 0.000 0.257 98 V C 2.247 178.449 176.094 0.180 0.000 1.088 98 V CA 2.060 64.438 62.300 0.130 0.000 1.106 98 V CB -0.722 31.235 31.823 0.223 0.000 0.686 98 V HN 0.283 nan 8.190 nan 0.000 0.481 99 K N 1.294 121.722 120.400 0.047 0.000 2.002 99 K HA -0.096 4.224 4.320 0.000 0.000 0.209 99 K C 2.273 178.903 176.600 0.051 0.000 1.048 99 K CA 1.735 58.019 56.287 -0.005 0.000 0.930 99 K CB -0.581 31.718 32.500 -0.334 0.000 0.714 99 K HN 0.530 nan 8.250 nan 0.000 0.438 100 A N 1.590 124.406 122.820 -0.006 0.000 2.019 100 A HA -0.118 4.202 4.320 0.000 0.000 0.219 100 A C 1.954 179.565 177.584 0.045 0.000 1.164 100 A CA 0.901 52.940 52.037 0.004 0.000 0.644 100 A CB -0.456 18.529 19.000 -0.026 0.000 0.805 100 A HN 0.263 nan 8.150 nan 0.000 0.449 101 L N -0.470 120.805 121.223 0.086 0.000 1.915 101 L HA -0.245 4.095 4.340 0.000 0.000 0.225 101 L C 3.045 179.995 176.870 0.133 0.000 1.084 101 L CA 2.427 57.347 54.840 0.134 0.000 0.788 101 L CB -1.777 40.422 42.059 0.234 0.000 0.892 101 L HN 0.436 nan 8.230 nan 0.000 0.434 102 A N -1.002 121.909 122.820 0.150 0.000 1.978 102 A HA -0.242 4.078 4.320 0.000 0.000 0.220 102 A C 2.225 179.813 177.584 0.006 0.000 1.170 102 A CA 1.815 53.876 52.037 0.040 0.000 0.636 102 A CB -0.539 18.269 19.000 -0.319 0.000 0.810 102 A HN 0.591 nan 8.150 nan 0.000 0.448 103 E N -0.750 119.470 120.200 0.034 0.000 1.998 103 E HA -0.124 4.226 4.350 0.000 0.000 0.196 103 E C 2.180 178.795 176.600 0.024 0.000 1.003 103 E CA 1.059 57.481 56.400 0.036 0.000 0.829 103 E CB -0.487 29.242 29.700 0.049 0.000 0.777 103 E HN 0.470 nan 8.360 nan 0.000 0.460 104 G N 0.153 108.968 108.800 0.025 0.000 2.450 104 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 104 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 104 G C 1.526 176.441 174.900 0.025 0.000 1.130 104 G CA 0.978 46.090 45.100 0.019 0.000 0.760 104 G HN 0.415 nan 8.290 nan 0.000 0.557 105 A N 0.322 123.166 122.820 0.039 0.000 2.016 105 A HA 0.158 4.478 4.320 0.000 0.000 0.217 105 A C 2.400 180.006 177.584 0.036 0.000 1.162 105 A CA 1.165 53.229 52.037 0.046 0.000 0.662 105 A CB -0.156 18.888 19.000 0.074 0.000 0.812 105 A HN 0.348 nan 8.150 nan 0.000 0.450 106 R N -0.669 119.847 120.500 0.026 0.000 2.254 106 R HA 0.081 4.421 4.340 0.000 0.000 0.195 106 R C 1.489 177.794 176.300 0.009 0.000 0.957 106 R CA 0.476 56.584 56.100 0.014 0.000 1.024 106 R CB 0.100 30.398 30.300 -0.004 0.000 0.952 106 R HN 0.398 nan 8.270 nan 0.000 0.484 107 E N 0.251 120.457 120.200 0.011 0.000 2.112 107 E HA 0.011 4.361 4.350 0.000 0.000 0.190 107 E C 1.056 177.661 176.600 0.009 0.000 0.979 107 E CA 0.920 57.325 56.400 0.008 0.000 0.814 107 E CB 0.034 29.738 29.700 0.007 0.000 0.762 107 E HN 0.302 nan 8.360 nan 0.000 0.460 108 G N 0.000 108.807 108.800 0.012 0.000 5.446 108 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 108 G CA 0.000 45.107 45.100 0.012 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925