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 2f5k_1_A DATA FIRST_RESID 6 DATA SEQUENCE DPKPKFQEGE RVLCFHGPLL YEAKCVKVAI KDKQVKYFIH YSGWNKNWDE DATA SEQUENCE WVPESRVLKY VDTNLQKQRE LQKANQEQYA EGK 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.312 176.300 0.021 0.000 2.045 6 D CA 0.000 54.009 54.000 0.015 0.000 0.868 6 D CB 0.000 40.812 40.800 0.021 0.000 0.688 7 P HA -0.055 nan 4.420 nan 0.000 0.263 7 P C -0.716 176.600 177.300 0.027 0.000 1.145 7 P CA 0.799 63.911 63.100 0.020 0.000 0.755 7 P CB 0.247 31.956 31.700 0.016 0.000 0.746 8 K N 0.547 120.965 120.400 0.031 0.000 5.778 8 K HA -0.153 4.167 4.320 -0.001 0.000 0.585 8 K C -2.014 174.618 176.600 0.054 0.000 1.547 8 K CA -0.043 56.267 56.287 0.038 0.000 1.421 8 K CB -0.817 31.697 32.500 0.023 0.000 1.834 8 K HN 0.451 nan 8.250 nan 0.000 0.313 9 P HA 0.164 nan 4.420 nan 0.000 0.283 9 P C 0.040 177.417 177.300 0.128 0.000 1.278 9 P CA -0.638 62.556 63.100 0.157 0.000 0.834 9 P CB 1.070 32.906 31.700 0.226 0.000 1.150 10 K N -0.411 120.065 120.400 0.128 0.000 2.097 10 K HA -0.007 4.313 4.320 -0.001 0.000 0.206 10 K C 0.341 176.623 176.600 -0.530 0.000 1.049 10 K CA 1.388 57.512 56.287 -0.271 0.000 0.933 10 K CB -0.179 32.053 32.500 -0.447 0.000 0.717 10 K HN 0.410 nan 8.250 nan 0.000 0.442 11 F N 0.033 120.048 119.950 0.107 0.000 2.575 11 F HA 0.339 4.865 4.527 -0.001 0.000 0.330 11 F C 0.130 176.004 175.800 0.125 0.000 1.056 11 F CA -0.961 57.029 58.000 -0.015 0.000 0.964 11 F CB 1.353 40.125 39.000 -0.379 0.000 1.258 11 F HN -0.238 nan 8.300 nan 0.000 0.484 12 Q N -0.099 119.850 119.800 0.249 0.000 2.399 12 Q HA 0.344 4.683 4.340 -0.001 0.000 0.276 12 Q C -1.264 174.825 176.000 0.149 0.000 1.098 12 Q CA -1.168 54.744 55.803 0.181 0.000 0.827 12 Q CB 2.461 31.259 28.738 0.101 0.000 1.386 12 Q HN 0.531 nan 8.270 nan 0.000 0.443 13 E N 0.086 120.363 120.200 0.129 0.000 2.417 13 E HA 0.163 4.513 4.350 -0.001 0.000 0.261 13 E C 0.509 177.140 176.600 0.052 0.000 1.000 13 E CA 0.869 57.325 56.400 0.093 0.000 0.919 13 E CB 0.351 30.102 29.700 0.086 0.000 0.955 13 E HN 0.907 nan 8.360 nan 0.000 0.455 14 G N 3.427 112.242 108.800 0.025 0.000 2.279 14 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.223 14 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.223 14 G C 0.290 175.179 174.900 -0.019 0.000 1.015 14 G CA 0.089 45.188 45.100 -0.000 0.000 0.621 14 G HN 0.594 nan 8.290 nan 0.000 0.506 15 E N 1.539 121.740 120.200 0.001 0.000 2.493 15 E HA 0.266 4.616 4.350 -0.001 0.000 0.255 15 E C 0.912 177.477 176.600 -0.059 0.000 0.999 15 E CA -0.465 55.935 56.400 -0.001 0.000 0.934 15 E CB 0.240 29.988 29.700 0.080 0.000 0.940 15 E HN 0.479 nan 8.360 nan 0.000 0.473 16 R N 3.323 123.762 120.500 -0.101 0.000 2.537 16 R HA 0.204 4.544 4.340 -0.001 0.000 0.280 16 R C -1.026 175.208 176.300 -0.109 0.000 1.058 16 R CA -0.183 55.804 56.100 -0.189 0.000 1.057 16 R CB 0.572 30.666 30.300 -0.344 0.000 0.973 16 R HN 0.348 nan 8.270 nan 0.000 0.438 17 V N 4.764 124.615 119.914 -0.106 0.000 3.202 17 V HA 0.405 4.524 4.120 -0.001 0.000 0.306 17 V C -0.820 175.271 176.094 -0.006 0.000 1.283 17 V CA -0.987 61.291 62.300 -0.037 0.000 1.065 17 V CB 2.445 34.096 31.823 -0.287 0.000 1.079 17 V HN 0.652 nan 8.190 nan 0.000 0.448 18 L N 1.619 122.801 121.223 -0.067 0.000 2.341 18 L HA 0.693 5.033 4.340 -0.001 0.000 0.278 18 L C -0.859 175.863 176.870 -0.246 0.000 1.005 18 L CA -0.282 54.474 54.840 -0.140 0.000 0.818 18 L CB 1.675 43.616 42.059 -0.196 0.000 1.259 18 L HN 0.687 nan 8.230 nan 0.000 0.418 19 C N 3.234 122.406 119.300 -0.213 0.000 2.498 19 C HA 0.567 5.027 4.460 -0.001 0.000 0.316 19 C C -0.186 174.815 174.990 0.019 0.000 1.209 19 C CA -0.784 58.146 59.018 -0.147 0.000 1.518 19 C CB 0.859 28.456 27.740 -0.238 0.000 2.147 19 C HN 0.628 nan 8.230 nan 0.000 0.483 20 F N 4.857 124.880 119.950 0.122 0.000 2.443 20 F HA 0.302 4.828 4.527 -0.001 0.000 0.353 20 F C 1.415 177.412 175.800 0.327 0.000 1.101 20 F CA 0.549 58.657 58.000 0.180 0.000 1.226 20 F CB 0.671 39.731 39.000 0.100 0.000 1.140 20 F HN 0.788 nan 8.300 nan 0.000 0.557 21 H N 1.469 120.819 119.070 0.466 0.000 2.258 21 H HA 0.284 4.839 4.556 -0.001 0.000 0.185 21 H C 1.235 176.735 175.328 0.286 0.000 0.986 21 H CA 0.782 57.019 56.048 0.315 0.000 1.166 21 H CB 0.194 30.003 29.762 0.078 0.000 1.161 21 H HN 0.716 nan 8.280 nan 0.000 0.420 22 G N 0.912 109.801 108.800 0.148 0.000 3.411 22 G HA2 0.126 4.085 3.960 -0.001 0.000 0.186 22 G HA3 0.126 4.085 3.960 -0.001 0.000 0.186 22 G C -1.387 173.600 174.900 0.144 0.000 1.766 22 G CA 0.036 45.157 45.100 0.034 0.000 0.971 22 G HN 0.428 nan 8.290 nan 0.000 0.590 23 P HA 0.295 nan 4.420 nan 0.000 0.257 23 P C -0.241 177.170 177.300 0.184 0.000 1.325 23 P CA 0.259 63.439 63.100 0.133 0.000 0.850 23 P CB 0.277 32.027 31.700 0.085 0.000 1.324 24 L N -0.205 121.138 121.223 0.199 0.000 2.323 24 L HA 0.492 4.832 4.340 -0.001 0.000 0.265 24 L C 0.086 176.866 176.870 -0.150 0.000 1.012 24 L CA -1.311 53.516 54.840 -0.022 0.000 0.820 24 L CB 2.366 44.312 42.059 -0.188 0.000 1.334 24 L HN -0.203 nan 8.230 nan 0.000 0.427 25 L N 1.442 122.388 121.223 -0.462 0.000 2.309 25 L HA 0.485 4.825 4.340 -0.001 0.000 0.282 25 L C -1.316 175.161 176.870 -0.656 0.000 1.036 25 L CA -0.427 54.076 54.840 -0.562 0.000 0.806 25 L CB 1.366 43.056 42.059 -0.615 0.000 1.220 25 L HN 0.389 nan 8.230 nan 0.000 0.429 26 Y N 0.725 120.904 120.300 -0.203 0.000 2.536 26 Y HA 0.316 4.866 4.550 0.000 0.000 0.347 26 Y C 0.123 175.902 175.900 -0.201 0.000 1.000 26 Y CA -0.912 57.060 58.100 -0.215 0.000 1.051 26 Y CB 1.536 39.783 38.460 -0.354 0.000 1.259 26 Y HN 0.477 nan 8.280 nan 0.000 0.468 27 E N 1.344 121.539 120.200 -0.010 0.000 2.398 27 E HA 0.560 4.909 4.350 -0.001 0.000 0.263 27 E C -0.935 175.564 176.600 -0.170 0.000 1.046 27 E CA 0.055 56.446 56.400 -0.016 0.000 0.908 27 E CB 0.602 30.320 29.700 0.029 0.000 0.963 27 E HN 0.762 nan 8.360 nan 0.000 0.431 28 A N 3.051 125.738 122.820 -0.221 0.000 2.566 28 A HA 0.533 4.853 4.320 -0.001 0.000 0.290 28 A C -1.624 175.776 177.584 -0.306 0.000 1.071 28 A CA -0.856 50.956 52.037 -0.376 0.000 0.658 28 A CB 1.408 20.053 19.000 -0.592 0.000 1.285 28 A HN 0.467 nan 8.150 nan 0.000 0.427 29 K N -0.322 119.894 120.400 -0.307 0.000 2.259 29 K HA 0.555 4.875 4.320 -0.001 0.000 0.252 29 K C -0.776 175.683 176.600 -0.235 0.000 0.936 29 K CA -0.311 55.855 56.287 -0.201 0.000 0.810 29 K CB 1.745 34.197 32.500 -0.080 0.000 1.143 29 K HN 0.878 nan 8.250 nan 0.000 0.427 30 C N 5.389 124.585 119.300 -0.173 0.000 2.158 30 C HA 0.259 4.718 4.460 -0.001 0.000 0.350 30 C C 1.432 176.401 174.990 -0.034 0.000 1.064 30 C CA -0.568 58.370 59.018 -0.133 0.000 1.507 30 C CB -1.719 25.965 27.740 -0.095 0.000 1.934 30 C HN 0.679 nan 8.230 nan 0.000 0.479 31 V N 4.627 124.510 119.914 -0.051 0.000 2.379 31 V HA 0.009 4.128 4.120 -0.001 0.000 0.245 31 V C 1.200 177.357 176.094 0.104 0.000 1.044 31 V CA 1.648 63.970 62.300 0.037 0.000 1.036 31 V CB -0.480 31.390 31.823 0.078 0.000 0.664 31 V HN 0.760 nan 8.190 nan 0.000 0.453 32 K N -0.783 119.694 120.400 0.128 0.000 2.435 32 K HA 0.686 5.006 4.320 -0.001 0.000 0.251 32 K C -1.670 175.059 176.600 0.216 0.000 0.954 32 K CA -0.581 55.798 56.287 0.152 0.000 0.820 32 K CB 3.162 35.731 32.500 0.116 0.000 1.292 32 K HN -0.089 nan 8.250 nan 0.000 0.436 33 V N 1.531 121.574 119.914 0.215 0.000 2.447 33 V HA 0.572 4.692 4.120 -0.001 0.000 0.292 33 V C -0.974 175.194 176.094 0.124 0.000 1.021 33 V CA -0.777 61.611 62.300 0.146 0.000 0.850 33 V CB 1.331 33.251 31.823 0.162 0.000 1.005 33 V HN 0.897 nan 8.190 nan 0.000 0.426 34 A N 6.063 128.958 122.820 0.126 0.000 2.371 34 A HA 0.921 5.240 4.320 -0.001 0.000 0.311 34 A C -0.822 176.747 177.584 -0.025 0.000 1.068 34 A CA -0.572 51.510 52.037 0.076 0.000 0.744 34 A CB 1.139 20.195 19.000 0.094 0.000 1.239 34 A HN 0.752 nan 8.150 nan 0.000 0.435 35 I N 1.694 122.246 120.570 -0.031 0.000 2.359 35 I HA 0.451 4.621 4.170 -0.001 0.000 0.294 35 I C 0.114 176.203 176.117 -0.046 0.000 0.987 35 I CA -0.360 60.916 61.300 -0.040 0.000 1.225 35 I CB 1.686 39.673 38.000 -0.022 0.000 1.366 35 I HN 0.684 nan 8.210 nan 0.000 0.466 36 K N 6.058 126.430 120.400 -0.047 0.000 2.565 36 K HA 0.196 4.516 4.320 -0.001 0.000 0.249 36 K C -1.091 175.490 176.600 -0.033 0.000 0.958 36 K CA -0.458 55.798 56.287 -0.051 0.000 0.806 36 K CB 1.144 33.596 32.500 -0.079 0.000 1.194 36 K HN 0.603 nan 8.250 nan 0.000 0.434 37 D N 4.501 124.885 120.400 -0.027 0.000 2.708 37 D HA -0.207 4.432 4.640 -0.001 0.000 0.236 37 D C -0.384 175.911 176.300 -0.008 0.000 1.146 37 D CA 1.607 55.597 54.000 -0.017 0.000 0.662 37 D CB -0.596 40.193 40.800 -0.018 0.000 1.059 37 D HN 0.955 nan 8.370 nan 0.000 0.428 38 K N -2.665 117.731 120.400 -0.006 0.000 3.587 38 K HA -0.256 4.064 4.320 -0.001 0.000 0.294 38 K C 0.177 176.782 176.600 0.009 0.000 1.279 38 K CA 1.234 57.523 56.287 0.003 0.000 1.004 38 K CB -0.968 31.536 32.500 0.006 0.000 1.276 38 K HN 0.417 nan 8.250 nan 0.000 0.459 39 Q N 1.381 121.183 119.800 0.003 0.000 2.314 39 Q HA 0.402 4.741 4.340 -0.001 0.000 0.259 39 Q C -0.550 175.447 176.000 -0.004 0.000 0.951 39 Q CA -0.591 55.220 55.803 0.013 0.000 0.909 39 Q CB 2.154 30.901 28.738 0.016 0.000 1.236 39 Q HN -0.040 nan 8.270 nan 0.000 0.444 40 V N 3.600 123.513 119.914 -0.002 0.000 2.465 40 V HA 0.294 4.414 4.120 -0.001 0.000 0.279 40 V C 0.089 176.108 176.094 -0.125 0.000 1.045 40 V CA -0.359 61.894 62.300 -0.079 0.000 0.938 40 V CB 0.870 32.647 31.823 -0.077 0.000 0.986 40 V HN 0.645 nan 8.190 nan 0.000 0.467 41 K N 3.662 123.955 120.400 -0.177 0.000 2.295 41 K HA 0.708 5.028 4.320 -0.001 0.000 0.239 41 K C -1.707 174.786 176.600 -0.179 0.000 0.991 41 K CA -0.824 55.449 56.287 -0.024 0.000 0.845 41 K CB 2.357 34.959 32.500 0.171 0.000 1.197 41 K HN 0.550 nan 8.250 nan 0.000 0.441 42 Y N 0.261 120.765 120.300 0.340 0.000 2.421 42 Y HA 0.302 4.852 4.550 -0.000 0.000 0.339 42 Y C -0.800 175.100 175.900 -0.001 0.000 0.996 42 Y CA -0.986 57.218 58.100 0.173 0.000 1.046 42 Y CB 1.437 39.900 38.460 0.005 0.000 1.226 42 Y HN 0.443 nan 8.280 nan 0.000 0.445 43 F N 6.093 125.797 119.950 -0.410 0.000 2.411 43 F HA 0.641 5.168 4.527 -0.000 0.000 0.350 43 F C -0.411 175.121 175.800 -0.447 0.000 1.114 43 F CA -1.419 56.002 58.000 -0.965 0.000 1.135 43 F CB 0.407 38.439 39.000 -1.613 0.000 1.120 43 F HN 0.405 nan 8.300 nan 0.000 0.495 44 I N 5.202 125.180 120.570 -0.986 0.000 2.608 44 I HA 0.416 4.585 4.170 -0.001 0.000 0.295 44 I C -1.663 173.968 176.117 -0.811 0.000 1.049 44 I CA -0.593 60.231 61.300 -0.794 0.000 1.063 44 I CB 2.043 39.607 38.000 -0.726 0.000 1.248 44 I HN 0.692 nan 8.210 nan 0.000 0.424 45 H N 6.054 124.733 119.070 -0.651 0.000 2.504 45 H HA 0.369 4.924 4.556 -0.000 0.000 0.322 45 H C -1.748 173.318 175.328 -0.438 0.000 1.055 45 H CA -0.575 55.222 56.048 -0.419 0.000 1.231 45 H CB 0.988 30.604 29.762 -0.243 0.000 1.417 45 H HN 0.688 nan 8.280 nan 0.000 0.472 46 Y N 2.872 122.690 120.300 -0.804 0.000 2.359 46 Y HA 0.016 4.566 4.550 -0.001 0.000 0.334 46 Y C 1.068 176.313 175.900 -1.091 0.000 1.058 46 Y CA -0.347 57.182 58.100 -0.951 0.000 1.244 46 Y CB 0.835 38.511 38.460 -1.307 0.000 1.187 46 Y HN 0.556 nan 8.280 nan 0.000 0.510 47 S N 1.326 116.640 115.700 -0.643 0.000 2.549 47 S HA 0.361 4.831 4.470 -0.001 0.000 0.286 47 S C 1.249 175.777 174.600 -0.120 0.000 1.314 47 S CA -0.193 57.797 58.200 -0.350 0.000 1.062 47 S CB 0.695 63.792 63.200 -0.173 0.000 0.865 47 S HN 1.349 nan 8.310 nan 0.000 0.498 48 G N 1.043 109.879 108.800 0.060 0.000 2.148 48 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.254 48 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.254 48 G C -0.433 174.640 174.900 0.290 0.000 0.981 48 G CA 0.153 45.349 45.100 0.161 0.000 0.670 48 G HN 0.657 nan 8.290 nan 0.000 0.528 49 W N 0.969 122.185 121.300 -0.139 0.000 2.666 49 W HA 0.613 5.273 4.660 -0.000 0.000 0.334 49 W C 0.073 176.598 176.519 0.010 0.000 1.051 49 W CA -1.799 55.423 57.345 -0.205 0.000 1.224 49 W CB 0.671 29.909 29.460 -0.370 0.000 1.405 49 W HN -0.014 nan 8.180 nan 0.000 0.513 50 N N 2.719 121.492 118.700 0.122 0.000 2.458 50 N HA -0.028 4.712 4.740 -0.001 0.000 0.258 50 N C 0.899 176.621 175.510 0.354 0.000 1.219 50 N CA 0.260 53.433 53.050 0.206 0.000 0.902 50 N CB 0.727 39.303 38.487 0.148 0.000 1.076 50 N HN 0.402 nan 8.380 nan 0.000 0.455 51 K N 1.278 121.847 120.400 0.282 0.000 2.442 51 K HA -0.076 4.244 4.320 -0.001 0.000 0.199 51 K C 0.842 177.610 176.600 0.279 0.000 1.044 51 K CA 0.633 57.083 56.287 0.272 0.000 0.941 51 K CB 0.082 32.661 32.500 0.133 0.000 0.759 51 K HN 0.391 nan 8.250 nan 0.000 0.472 52 N N 0.141 119.017 118.700 0.292 0.000 2.244 52 N HA -0.120 4.619 4.740 -0.001 0.000 0.183 52 N C 0.948 176.558 175.510 0.166 0.000 1.016 52 N CA 0.992 54.154 53.050 0.186 0.000 0.866 52 N CB -0.084 38.456 38.487 0.088 0.000 0.980 52 N HN 0.353 nan 8.380 nan 0.000 0.430 53 W N 1.703 123.069 121.300 0.110 0.000 2.937 53 W HA 0.077 4.737 4.660 -0.001 0.000 0.245 53 W C -0.058 176.561 176.519 0.166 0.000 1.306 53 W CA -0.491 56.927 57.345 0.121 0.000 1.470 53 W CB -0.654 28.880 29.460 0.124 0.000 1.132 53 W HN -0.141 nan 8.180 nan 0.000 0.675 54 D N 1.687 122.280 120.400 0.321 0.000 2.533 54 D HA 0.110 4.749 4.640 -0.001 0.000 0.236 54 D C 0.466 176.745 176.300 -0.035 0.000 1.137 54 D CA 0.861 54.868 54.000 0.012 0.000 0.867 54 D CB 0.348 41.078 40.800 -0.117 0.000 1.170 54 D HN 0.363 nan 8.370 nan 0.000 0.474 55 E N 0.398 120.452 120.200 -0.242 0.000 2.449 55 E HA 0.510 4.859 4.350 -0.001 0.000 0.278 55 E C -1.257 175.298 176.600 -0.075 0.000 0.992 55 E CA -1.168 55.254 56.400 0.038 0.000 0.807 55 E CB 0.670 30.525 29.700 0.258 0.000 1.350 55 E HN 0.267 nan 8.360 nan 0.000 0.462 56 W N 0.897 122.384 121.300 0.312 0.000 2.316 56 W HA 0.557 5.217 4.660 -0.001 0.000 0.321 56 W C -0.575 176.060 176.519 0.194 0.000 1.203 56 W CA -0.290 57.226 57.345 0.284 0.000 1.214 56 W CB 1.534 31.145 29.460 0.252 0.000 1.169 56 W HN 0.245 nan 8.180 nan 0.000 0.561 57 V N 5.294 125.449 119.914 0.401 0.000 2.888 57 V HA 0.427 4.547 4.120 -0.001 0.000 0.309 57 V C -1.990 174.289 176.094 0.308 0.000 1.114 57 V CA -2.322 60.152 62.300 0.290 0.000 0.940 57 V CB 2.616 34.549 31.823 0.183 0.000 1.021 57 V HN 0.303 nan 8.190 nan 0.000 0.426 58 P HA 0.199 nan 4.420 nan 0.000 0.274 58 P C 0.549 178.023 177.300 0.289 0.000 1.237 58 P CA -0.018 63.220 63.100 0.229 0.000 0.793 58 P CB 1.172 32.970 31.700 0.162 0.000 0.977 59 E N 1.274 121.677 120.200 0.340 0.000 2.097 59 E HA -0.219 4.130 4.350 -0.001 0.000 0.196 59 E C 1.772 178.539 176.600 0.277 0.000 1.000 59 E CA 2.122 58.783 56.400 0.435 0.000 0.804 59 E CB -0.326 29.646 29.700 0.453 0.000 0.740 59 E HN 0.510 nan 8.360 nan 0.000 0.454 60 S N -0.176 115.651 115.700 0.212 0.000 2.493 60 S HA -0.149 4.321 4.470 -0.001 0.000 0.243 60 S C 1.642 176.350 174.600 0.180 0.000 0.991 60 S CA 0.875 59.176 58.200 0.169 0.000 0.957 60 S CB -0.204 63.062 63.200 0.110 0.000 0.756 60 S HN 0.238 nan 8.310 nan 0.000 0.521 61 R N 0.103 120.717 120.500 0.190 0.000 2.362 61 R HA 0.319 4.658 4.340 -0.001 0.000 0.227 61 R C -0.651 175.770 176.300 0.201 0.000 0.905 61 R CA -0.012 56.246 56.100 0.262 0.000 1.067 61 R CB 0.633 31.076 30.300 0.237 0.000 1.078 61 R HN 0.294 nan 8.270 nan 0.000 0.516 62 V N 2.002 121.927 119.914 0.017 0.000 2.435 62 V HA 0.378 4.498 4.120 -0.001 0.000 0.290 62 V C -0.186 175.835 176.094 -0.122 0.000 1.030 62 V CA -0.601 61.507 62.300 -0.320 0.000 0.881 62 V CB 1.916 33.159 31.823 -0.967 0.000 0.983 62 V HN 0.097 nan 8.190 nan 0.000 0.445 63 L N 3.122 124.279 121.223 -0.110 0.000 2.354 63 L HA 0.596 4.935 4.340 -0.001 0.000 0.269 63 L C -0.149 176.849 176.870 0.213 0.000 1.005 63 L CA -1.130 53.790 54.840 0.134 0.000 0.819 63 L CB 2.283 44.346 42.059 0.006 0.000 1.311 63 L HN 0.460 nan 8.230 nan 0.000 0.423 64 K N 0.732 121.328 120.400 0.328 0.000 2.436 64 K HA -0.015 4.304 4.320 -0.001 0.000 0.275 64 K C -0.764 175.919 176.600 0.139 0.000 0.999 64 K CA 0.342 56.792 56.287 0.271 0.000 0.980 64 K CB 0.119 32.682 32.500 0.106 0.000 0.919 64 K HN 0.297 nan 8.250 nan 0.000 0.484 65 Y N 5.107 125.428 120.300 0.036 0.000 2.568 65 Y HA 0.281 4.831 4.550 0.000 0.000 0.338 65 Y C -0.466 175.423 175.900 -0.018 0.000 1.245 65 Y CA -0.241 57.849 58.100 -0.017 0.000 1.667 65 Y CB -0.066 38.376 38.460 -0.030 0.000 1.568 65 Y HN 0.254 nan 8.280 nan 0.000 0.471 66 V N 0.096 119.935 119.914 -0.125 0.000 3.130 66 V HA 0.419 4.539 4.120 -0.001 0.000 0.310 66 V C 0.547 176.551 176.094 -0.149 0.000 1.158 66 V CA -0.982 61.268 62.300 -0.083 0.000 1.029 66 V CB 1.849 33.657 31.823 -0.024 0.000 1.057 66 V HN 0.310 nan 8.190 nan 0.000 0.436 67 D N 1.022 121.365 120.400 -0.095 0.000 2.133 67 D HA -0.174 4.466 4.640 -0.001 0.000 0.192 67 D C 1.973 178.216 176.300 -0.095 0.000 1.001 67 D CA 2.576 56.519 54.000 -0.094 0.000 0.844 67 D CB -0.229 40.539 40.800 -0.054 0.000 0.944 67 D HN 0.853 nan 8.370 nan 0.000 0.447 68 T N 1.270 115.782 114.554 -0.070 0.000 2.665 68 T HA -0.142 4.208 4.350 -0.001 0.000 0.268 68 T C 1.584 176.238 174.700 -0.077 0.000 1.035 68 T CA 1.267 63.333 62.100 -0.057 0.000 1.151 68 T CB -0.187 68.661 68.868 -0.034 0.000 0.862 68 T HN 0.137 nan 8.240 nan 0.000 0.438 69 N N 1.006 119.645 118.700 -0.103 0.000 2.270 69 N HA 0.086 4.825 4.740 -0.001 0.000 0.181 69 N C 1.885 177.275 175.510 -0.200 0.000 1.016 69 N CA 0.581 53.549 53.050 -0.136 0.000 0.870 69 N CB -0.436 37.971 38.487 -0.132 0.000 0.979 69 N HN 0.343 nan 8.380 nan 0.000 0.431 70 L N 0.784 121.860 121.223 -0.246 0.000 2.083 70 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 70 L C 2.538 179.309 176.870 -0.165 0.000 1.083 70 L CA 1.052 55.736 54.840 -0.260 0.000 0.752 70 L CB -0.316 41.568 42.059 -0.291 0.000 0.899 70 L HN 0.098 nan 8.230 nan 0.000 0.433 71 Q N 0.812 120.539 119.800 -0.122 0.000 2.124 71 Q HA -0.246 4.094 4.340 -0.001 0.000 0.202 71 Q C 2.103 178.058 176.000 -0.075 0.000 0.977 71 Q CA 1.801 57.554 55.803 -0.083 0.000 0.850 71 Q CB -0.140 28.562 28.738 -0.060 0.000 0.901 71 Q HN 0.343 nan 8.270 nan 0.000 0.429 72 K N -0.370 119.982 120.400 -0.079 0.000 2.057 72 K HA -0.217 4.103 4.320 -0.001 0.000 0.206 72 K C 2.141 178.689 176.600 -0.086 0.000 1.050 72 K CA 1.414 57.666 56.287 -0.057 0.000 0.935 72 K CB -0.173 32.304 32.500 -0.038 0.000 0.715 72 K HN 0.375 nan 8.250 nan 0.000 0.439 73 Q N 0.633 120.345 119.800 -0.147 0.000 2.061 73 Q HA -0.197 4.143 4.340 -0.001 0.000 0.204 73 Q C 2.041 177.960 176.000 -0.135 0.000 0.984 73 Q CA 1.703 57.395 55.803 -0.185 0.000 0.846 73 Q CB 0.046 28.647 28.738 -0.228 0.000 0.902 73 Q HN 0.323 nan 8.270 nan 0.000 0.421 74 R N -0.063 120.372 120.500 -0.109 0.000 2.092 74 R HA -0.117 4.223 4.340 -0.001 0.000 0.231 74 R C 2.165 178.432 176.300 -0.054 0.000 1.119 74 R CA 1.537 57.590 56.100 -0.078 0.000 0.970 74 R CB -0.076 30.184 30.300 -0.067 0.000 0.864 74 R HN 0.414 nan 8.270 nan 0.000 0.440 75 E N 0.590 120.763 120.200 -0.045 0.000 2.107 75 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 75 E C 2.002 178.593 176.600 -0.014 0.000 0.982 75 E CA 0.739 57.125 56.400 -0.023 0.000 0.809 75 E CB 0.070 29.762 29.700 -0.014 0.000 0.756 75 E HN 0.271 nan 8.360 nan 0.000 0.459 76 L N 0.605 121.816 121.223 -0.019 0.000 2.093 76 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 76 L C 2.508 179.366 176.870 -0.021 0.000 1.085 76 L CA 1.084 55.922 54.840 -0.002 0.000 0.755 76 L CB -0.443 41.624 42.059 0.013 0.000 0.904 76 L HN 0.182 nan 8.230 nan 0.000 0.435 77 Q N 0.363 120.132 119.800 -0.051 0.000 2.030 77 Q HA -0.282 4.058 4.340 -0.001 0.000 0.204 77 Q C 2.296 178.285 176.000 -0.018 0.000 0.986 77 Q CA 2.103 57.876 55.803 -0.051 0.000 0.843 77 Q CB -0.090 28.606 28.738 -0.069 0.000 0.904 77 Q HN 0.347 nan 8.270 nan 0.000 0.420 78 K N 0.102 120.495 120.400 -0.013 0.000 2.057 78 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 78 K C 2.011 178.620 176.600 0.015 0.000 1.049 78 K CA 1.151 57.439 56.287 0.003 0.000 0.931 78 K CB -0.173 32.326 32.500 -0.002 0.000 0.714 78 K HN 0.177 nan 8.250 nan 0.000 0.440 79 A N 1.989 124.817 122.820 0.013 0.000 1.865 79 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 79 A C 2.092 179.697 177.584 0.035 0.000 1.191 79 A CA 1.903 53.954 52.037 0.022 0.000 0.623 79 A CB -1.130 17.883 19.000 0.022 0.000 0.826 79 A HN 0.628 nan 8.150 nan 0.000 0.444 80 N N -0.601 118.119 118.700 0.034 0.000 2.043 80 N HA -0.253 4.486 4.740 -0.001 0.000 0.193 80 N C 1.938 177.492 175.510 0.074 0.000 1.037 80 N CA 1.906 54.986 53.050 0.050 0.000 0.851 80 N CB -0.233 38.276 38.487 0.036 0.000 1.027 80 N HN 0.643 nan 8.380 nan 0.000 0.422 81 Q N 0.329 120.164 119.800 0.059 0.000 2.197 81 Q HA -0.152 4.187 4.340 -0.001 0.000 0.207 81 Q C 1.696 177.763 176.000 0.112 0.000 0.984 81 Q CA 1.495 57.353 55.803 0.091 0.000 0.869 81 Q CB -0.001 28.770 28.738 0.055 0.000 0.906 81 Q HN 0.511 nan 8.270 nan 0.000 0.426 82 E N -0.103 120.140 120.200 0.071 0.000 2.208 82 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 82 E C 1.901 178.537 176.600 0.060 0.000 0.988 82 E CA 0.556 56.989 56.400 0.055 0.000 0.828 82 E CB 0.085 29.805 29.700 0.034 0.000 0.763 82 E HN 0.338 nan 8.360 nan 0.000 0.478 83 Q N -0.200 119.647 119.800 0.078 0.000 2.083 83 Q HA -0.195 4.145 4.340 -0.001 0.000 0.198 83 Q C 1.930 177.994 176.000 0.107 0.000 0.969 83 Q CA 1.025 56.874 55.803 0.077 0.000 0.838 83 Q CB -0.097 28.689 28.738 0.079 0.000 0.900 83 Q HN 0.305 nan 8.270 nan 0.000 0.436 84 Y N 0.742 121.051 120.300 0.015 0.000 2.097 84 Y HA -0.216 4.334 4.550 -0.001 0.000 0.282 84 Y C 2.118 178.024 175.900 0.011 0.000 1.152 84 Y CA 1.823 59.933 58.100 0.015 0.000 1.136 84 Y CB -0.675 37.795 38.460 0.017 0.000 0.975 84 Y HN 0.220 nan 8.280 nan 0.000 0.498 85 A N -0.015 122.809 122.820 0.008 0.000 2.019 85 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 85 A C 2.006 179.534 177.584 -0.093 0.000 1.164 85 A CA 1.875 53.865 52.037 -0.078 0.000 0.644 85 A CB -0.627 18.381 19.000 0.013 0.000 0.805 85 A HN 0.683 nan 8.150 nan 0.000 0.449 86 E N -0.758 119.410 120.200 -0.052 0.000 2.299 86 E HA 0.007 4.356 4.350 -0.001 0.000 0.193 86 E C 1.594 178.155 176.600 -0.066 0.000 0.998 86 E CA 0.319 56.693 56.400 -0.044 0.000 0.851 86 E CB -0.157 29.536 29.700 -0.013 0.000 0.795 86 E HN 0.566 nan 8.360 nan 0.000 0.492 87 G N 1.597 110.337 108.800 -0.099 0.000 3.262 87 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.222 87 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.222 87 G C 0.113 174.930 174.900 -0.139 0.000 1.269 87 G CA 0.215 45.254 45.100 -0.101 0.000 1.032 87 G HN 0.014 nan 8.290 nan 0.000 0.502 88 K N 0.000 120.320 120.400 -0.133 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 88 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 88 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543