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_B DATA FIRST_RESID 2 DATA SEQUENCE NXIDQLNITD FQVFTDXXXX XXXXKIYKFS SKXILSDFHA QPQGFLNGGA DATA SEQUENCE SLALAEITAG XASNAIGSGQ YFAFGQSINA NHLNPKKCEG FVNARGLLLK DATA SEQUENCE NGKRNHVWEI KITDENETLI SQITVVNALV PQ 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 0.000 175.477 175.510 -0.055 0.000 1.280 2 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 2 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 5 D N 1.952 122.285 120.400 -0.111 0.000 2.104 5 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 5 D C 1.808 177.985 176.300 -0.206 0.000 0.994 5 D CA 1.625 55.546 54.000 -0.131 0.000 0.830 5 D CB -0.125 40.603 40.800 -0.120 0.000 0.959 5 D HN 0.469 nan 8.370 nan 0.000 0.452 6 Q N -0.400 119.186 119.800 -0.357 0.000 2.297 6 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 6 Q C 1.880 177.402 176.000 -0.797 0.000 0.962 6 Q CA 0.081 55.438 55.803 -0.742 0.000 0.879 6 Q CB 0.119 28.094 28.738 -1.272 0.000 0.947 6 Q HN 0.129 nan 8.270 nan 0.000 0.462 7 L N 1.079 122.098 121.223 -0.339 0.000 2.265 7 L HA -0.106 4.233 4.340 -0.000 0.000 0.215 7 L C 0.403 177.396 176.870 0.206 0.000 1.117 7 L CA 1.149 56.023 54.840 0.056 0.000 0.782 7 L CB -0.948 41.193 42.059 0.137 0.000 0.914 7 L HN 0.330 nan 8.230 nan 0.000 0.441 8 N N 0.172 118.894 118.700 0.035 0.000 2.699 8 N HA -0.243 4.496 4.740 -0.000 0.000 0.257 8 N C -0.464 175.090 175.510 0.073 0.000 1.077 8 N CA 0.348 53.430 53.050 0.054 0.000 0.702 8 N CB -1.265 37.284 38.487 0.103 0.000 0.886 8 N HN 0.281 nan 8.380 nan 0.000 0.549 9 I N 1.097 121.692 120.570 0.042 0.000 2.312 9 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 9 I C 1.192 177.334 176.117 0.042 0.000 1.031 9 I CA -0.235 61.095 61.300 0.050 0.000 1.293 9 I CB 1.093 39.100 38.000 0.013 0.000 1.403 9 I HN 0.328 nan 8.210 nan 0.000 0.484 10 T N -0.019 114.570 114.554 0.058 0.000 2.926 10 T HA 0.382 4.731 4.350 -0.000 0.000 0.289 10 T C -0.032 174.715 174.700 0.079 0.000 1.054 10 T CA -0.707 61.419 62.100 0.044 0.000 1.015 10 T CB 1.679 70.544 68.868 -0.005 0.000 1.167 10 T HN 0.586 nan 8.240 nan 0.000 0.526 11 D N -0.872 119.567 120.400 0.064 0.000 2.882 11 D HA -0.175 4.465 4.640 -0.000 0.000 0.229 11 D C -0.563 175.808 176.300 0.118 0.000 1.167 11 D CA 0.758 54.794 54.000 0.059 0.000 0.759 11 D CB -1.853 38.948 40.800 0.002 0.000 1.088 11 D HN 0.605 nan 8.370 nan 0.000 0.425 12 F N 1.693 121.659 119.950 0.026 0.000 2.506 12 F HA 0.230 4.756 4.527 -0.001 0.000 0.371 12 F C 0.764 176.606 175.800 0.071 0.000 1.078 12 F CA 0.117 58.143 58.000 0.042 0.000 1.195 12 F CB 0.398 39.381 39.000 -0.027 0.000 1.099 12 F HN 0.013 nan 8.300 nan 0.000 0.548 13 Q N 5.096 124.594 119.800 -0.504 0.000 2.345 13 Q HA 0.623 4.963 4.340 -0.000 0.000 0.275 13 Q C -2.130 173.681 176.000 -0.315 0.000 1.063 13 Q CA -1.277 54.344 55.803 -0.303 0.000 0.819 13 Q CB 2.154 30.879 28.738 -0.022 0.000 1.356 13 Q HN 0.524 nan 8.270 nan 0.000 0.418 14 V N 4.206 124.038 119.914 -0.137 0.000 2.417 14 V HA 0.803 4.923 4.120 -0.000 0.000 0.291 14 V C -1.570 174.654 176.094 0.217 0.000 1.024 14 V CA -0.483 61.829 62.300 0.020 0.000 0.861 14 V CB 0.667 32.535 31.823 0.075 0.000 0.985 14 V HN 0.729 nan 8.190 nan 0.000 0.436 15 F N 2.790 122.793 119.950 0.088 0.000 2.576 15 F HA 0.854 5.381 4.527 -0.000 0.000 0.313 15 F C -0.254 175.574 175.800 0.045 0.000 1.078 15 F CA -0.852 57.181 58.000 0.056 0.000 0.921 15 F CB 1.515 40.522 39.000 0.011 0.000 1.232 15 F HN 0.324 nan 8.300 nan 0.000 0.459 16 T N 1.643 116.250 114.554 0.089 0.000 2.895 16 T HA 0.385 4.735 4.350 -0.000 0.000 0.283 16 T C -1.201 173.479 174.700 -0.033 0.000 1.014 16 T CA -0.164 61.855 62.100 -0.134 0.000 1.037 16 T CB 1.591 70.301 68.868 -0.264 0.000 1.006 16 T HN 0.777 nan 8.240 nan 0.000 0.468 27 I N 3.353 123.757 120.570 -0.278 0.000 2.312 27 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 27 I C -0.696 175.237 176.117 -0.308 0.000 1.031 27 I CA -0.548 60.629 61.300 -0.206 0.000 1.293 27 I CB 0.189 38.115 38.000 -0.123 0.000 1.403 27 I HN 0.358 nan 8.210 nan 0.000 0.484 28 Y N 6.300 126.521 120.300 -0.132 0.000 2.326 28 Y HA 0.470 5.019 4.550 -0.001 0.000 0.337 28 Y C 0.255 176.103 175.900 -0.086 0.000 1.023 28 Y CA -0.353 57.688 58.100 -0.098 0.000 1.143 28 Y CB 1.074 39.495 38.460 -0.066 0.000 1.183 28 Y HN 0.444 nan 8.280 nan 0.000 0.485 29 K N 3.498 123.822 120.400 -0.127 0.000 2.400 29 K HA 0.665 4.985 4.320 -0.000 0.000 0.246 29 K C -1.466 174.862 176.600 -0.453 0.000 0.995 29 K CA -0.971 55.107 56.287 -0.347 0.000 0.840 29 K CB 2.321 34.338 32.500 -0.805 0.000 1.293 29 K HN 0.516 nan 8.250 nan 0.000 0.445 30 F N -1.411 118.327 119.950 -0.353 0.000 2.626 30 F HA 0.709 5.236 4.527 -0.000 0.000 0.311 30 F C -0.945 174.829 175.800 -0.043 0.000 1.088 30 F CA -0.829 56.981 58.000 -0.317 0.000 0.949 30 F CB 1.648 40.394 39.000 -0.423 0.000 1.322 30 F HN 0.469 nan 8.300 nan 0.000 0.461 31 S N 1.059 116.956 115.700 0.329 0.000 2.569 31 S HA 0.943 5.413 4.470 -0.000 0.000 0.280 31 S C -1.042 173.714 174.600 0.260 0.000 1.111 31 S CA -0.017 58.349 58.200 0.276 0.000 0.887 31 S CB 1.459 64.806 63.200 0.246 0.000 1.095 31 S HN 1.833 nan 8.310 nan 0.000 0.476 32 S N 0.690 116.555 115.700 0.276 0.000 2.615 32 S HA 0.712 5.182 4.470 -0.000 0.000 0.268 32 S C -1.571 173.148 174.600 0.199 0.000 1.146 32 S CA -1.093 57.268 58.200 0.267 0.000 0.818 32 S CB 1.145 64.605 63.200 0.434 0.000 1.111 32 S HN 0.890 nan 8.310 nan 0.000 0.465 36 L N 5.092 126.224 121.223 -0.152 0.000 2.334 36 L HA 0.772 5.112 4.340 -0.000 0.000 0.277 36 L C 0.714 177.584 176.870 0.000 0.000 1.075 36 L CA -0.137 54.511 54.840 -0.321 0.000 0.804 36 L CB 1.764 43.703 42.059 -0.201 0.000 1.174 36 L HN 0.898 nan 8.230 nan 0.000 0.438 37 S N -0.645 115.186 115.700 0.218 0.000 2.843 37 S HA 0.137 4.607 4.470 -0.000 0.000 0.301 37 S C 0.422 175.185 174.600 0.271 0.000 1.206 37 S CA -0.505 57.833 58.200 0.229 0.000 0.875 37 S CB 1.219 64.552 63.200 0.222 0.000 1.248 37 S HN 0.737 nan 8.310 nan 0.000 0.555 38 D N 0.085 120.598 120.400 0.188 0.000 2.190 38 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 38 D C 1.558 177.948 176.300 0.149 0.000 0.992 38 D CA 1.435 55.516 54.000 0.135 0.000 0.854 38 D CB -0.272 40.584 40.800 0.093 0.000 0.936 38 D HN 0.450 nan 8.370 nan 0.000 0.462 39 F N 1.821 121.801 119.950 0.050 0.000 2.120 39 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 39 F C 2.231 177.957 175.800 -0.122 0.000 1.095 39 F CA 1.873 59.825 58.000 -0.079 0.000 1.249 39 F CB -0.466 38.416 39.000 -0.197 0.000 0.995 39 F HN 0.142 nan 8.300 nan 0.000 0.480 40 H N -0.616 118.484 119.070 0.049 0.000 2.539 40 H HA 0.352 4.908 4.556 -0.001 0.000 0.267 40 H C 0.832 176.125 175.328 -0.058 0.000 0.982 40 H CA 0.281 56.314 56.048 -0.024 0.000 1.146 40 H CB -0.420 29.404 29.762 0.104 0.000 1.382 40 H HN 0.217 nan 8.280 nan 0.000 0.577 41 A N 2.244 125.093 122.820 0.048 0.000 2.363 41 A HA 0.257 4.577 4.320 -0.000 0.000 0.270 41 A C 0.459 178.034 177.584 -0.014 0.000 1.121 41 A CA -0.701 51.352 52.037 0.027 0.000 0.800 41 A CB 0.439 19.451 19.000 0.020 0.000 1.052 41 A HN 0.336 nan 8.150 nan 0.000 0.493 42 Q N 2.552 122.361 119.800 0.016 0.000 2.199 42 Q HA 0.560 4.900 4.340 -0.000 0.000 0.232 42 Q C -2.400 173.606 176.000 0.009 0.000 0.969 42 Q CA -1.441 54.371 55.803 0.014 0.000 0.925 42 Q CB -0.271 28.495 28.738 0.046 0.000 1.198 42 Q HN 0.348 nan 8.270 nan 0.000 0.494 43 P HA -0.135 nan 4.420 nan 0.000 0.219 43 P C 0.504 177.788 177.300 -0.027 0.000 1.146 43 P CA 1.130 64.225 63.100 -0.008 0.000 0.808 43 P CB 0.246 31.947 31.700 0.001 0.000 0.779 44 Q N -1.804 117.990 119.800 -0.010 0.000 2.451 44 Q HA 0.260 4.600 4.340 -0.000 0.000 0.206 44 Q C 1.442 177.239 176.000 -0.338 0.000 0.947 44 Q CA 1.034 56.779 55.803 -0.096 0.000 0.937 44 Q CB -0.444 28.331 28.738 0.061 0.000 1.025 44 Q HN 0.262 nan 8.270 nan 0.000 0.511 45 G N -1.509 107.130 108.800 -0.268 0.000 2.184 45 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.206 45 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.206 45 G C -0.218 174.491 174.900 -0.319 0.000 0.995 45 G CA -0.539 44.374 45.100 -0.310 0.000 0.651 45 G HN 0.184 nan 8.290 nan 0.000 0.511 46 F N 0.085 120.023 119.950 -0.020 0.000 2.370 46 F HA 0.707 5.235 4.527 0.001 0.000 0.319 46 F C 0.791 176.576 175.800 -0.025 0.000 1.129 46 F CA -1.346 56.638 58.000 -0.027 0.000 1.109 46 F CB 0.691 39.668 39.000 -0.039 0.000 1.262 46 F HN 0.049 nan 8.300 nan 0.000 0.534 47 L N 3.143 124.481 121.223 0.190 0.000 2.534 47 L HA 0.081 4.420 4.340 -0.000 0.000 0.271 47 L C 0.238 177.141 176.870 0.055 0.000 1.178 47 L CA -0.021 54.878 54.840 0.098 0.000 0.907 47 L CB -0.581 41.512 42.059 0.057 0.000 1.164 47 L HN 0.501 nan 8.230 nan 0.000 0.482 48 N N 3.788 122.513 118.700 0.042 0.000 2.434 48 N HA 0.004 4.744 4.740 -0.000 0.000 0.268 48 N C 1.227 176.699 175.510 -0.062 0.000 1.256 48 N CA 0.932 53.975 53.050 -0.011 0.000 0.914 48 N CB 1.400 39.872 38.487 -0.024 0.000 1.088 48 N HN 0.860 nan 8.380 nan 0.000 0.478 49 G N 3.052 111.748 108.800 -0.173 0.000 2.475 49 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 49 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 49 G C 1.343 176.228 174.900 -0.025 0.000 1.125 49 G CA 0.934 45.819 45.100 -0.358 0.000 0.755 49 G HN 0.662 nan 8.290 nan 0.000 0.565 50 G N 0.876 109.682 108.800 0.011 0.000 2.432 50 G HA2 0.073 4.033 3.960 -0.000 0.000 0.219 50 G HA3 0.073 4.033 3.960 -0.000 0.000 0.219 50 G C 1.964 176.892 174.900 0.047 0.000 1.135 50 G CA 1.382 46.508 45.100 0.043 0.000 0.767 50 G HN 0.630 nan 8.290 nan 0.000 0.550 51 A N 0.653 123.498 122.820 0.041 0.000 1.930 51 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 51 A C 2.690 180.354 177.584 0.133 0.000 1.175 51 A CA 2.096 54.192 52.037 0.097 0.000 0.627 51 A CB -0.440 18.654 19.000 0.156 0.000 0.815 51 A HN 0.294 nan 8.150 nan 0.000 0.443 52 S N -0.012 115.760 115.700 0.119 0.000 2.371 52 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 52 S C 1.841 176.536 174.600 0.159 0.000 1.029 52 S CA 1.231 59.519 58.200 0.147 0.000 0.978 52 S CB -0.479 62.813 63.200 0.153 0.000 0.833 52 S HN 0.509 nan 8.310 nan 0.000 0.466 53 L N 1.385 122.712 121.223 0.174 0.000 1.997 53 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 53 L C 2.857 179.775 176.870 0.080 0.000 1.074 53 L CA 1.542 56.455 54.840 0.122 0.000 0.763 53 L CB -0.895 41.230 42.059 0.110 0.000 0.890 53 L HN 0.338 nan 8.230 nan 0.000 0.434 54 A N 0.007 122.871 122.820 0.074 0.000 1.865 54 A HA -0.259 4.060 4.320 -0.000 0.000 0.217 54 A C 2.228 179.842 177.584 0.050 0.000 1.191 54 A CA 1.983 54.050 52.037 0.051 0.000 0.623 54 A CB -0.875 18.161 19.000 0.060 0.000 0.826 54 A HN 0.358 nan 8.150 nan 0.000 0.444 55 L N -0.134 121.141 121.223 0.086 0.000 2.021 55 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 55 L C 2.631 179.542 176.870 0.068 0.000 1.074 55 L CA 2.608 57.500 54.840 0.087 0.000 0.760 55 L CB -0.795 41.344 42.059 0.133 0.000 0.889 55 L HN 0.373 nan 8.230 nan 0.000 0.433 56 A N -0.930 121.944 122.820 0.090 0.000 1.873 56 A HA -0.254 4.066 4.320 -0.000 0.000 0.215 56 A C 2.325 179.935 177.584 0.043 0.000 1.186 56 A CA 1.675 53.773 52.037 0.102 0.000 0.616 56 A CB -0.785 18.284 19.000 0.115 0.000 0.823 56 A HN 0.648 nan 8.150 nan 0.000 0.442 57 E N -0.162 120.047 120.200 0.015 0.000 2.051 57 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 57 E C 1.844 178.396 176.600 -0.080 0.000 0.991 57 E CA 1.413 57.798 56.400 -0.025 0.000 0.799 57 E CB -0.268 29.408 29.700 -0.039 0.000 0.748 57 E HN 0.633 nan 8.360 nan 0.000 0.449 58 I N 1.101 121.618 120.570 -0.089 0.000 2.179 58 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 58 I C 2.770 178.723 176.117 -0.273 0.000 1.088 58 I CA 1.820 63.030 61.300 -0.149 0.000 1.357 58 I CB -0.588 37.340 38.000 -0.118 0.000 1.051 58 I HN 0.329 nan 8.210 nan 0.000 0.409 59 T N -0.783 113.594 114.554 -0.295 0.000 2.821 59 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 59 T C 2.011 176.235 174.700 -0.794 0.000 1.046 59 T CA 0.894 62.658 62.100 -0.559 0.000 1.139 59 T CB -0.570 68.070 68.868 -0.381 0.000 0.871 59 T HN 0.336 nan 8.240 nan 0.000 0.454 60 A N 2.353 124.863 122.820 -0.516 0.000 1.883 60 A HA 0.346 4.666 4.320 -0.000 0.000 0.217 60 A C 1.845 179.197 177.584 -0.387 0.000 1.186 60 A CA 1.172 52.850 52.037 -0.598 0.000 0.624 60 A CB -1.586 17.316 19.000 -0.164 0.000 0.822 60 A HN 0.728 nan 8.150 nan 0.000 0.444 64 S N 1.475 117.360 115.700 0.310 0.000 2.368 64 S HA -0.131 4.338 4.470 -0.000 0.000 0.224 64 S C 1.723 176.557 174.600 0.390 0.000 1.029 64 S CA 1.587 60.136 58.200 0.582 0.000 0.988 64 S CB -0.354 63.261 63.200 0.692 0.000 0.838 64 S HN 0.611 nan 8.310 nan 0.000 0.462 65 N N 1.965 120.795 118.700 0.217 0.000 2.223 65 N HA 0.016 4.756 4.740 -0.000 0.000 0.185 65 N C 1.674 177.208 175.510 0.041 0.000 1.016 65 N CA 1.171 54.281 53.050 0.100 0.000 0.863 65 N CB -0.532 37.995 38.487 0.067 0.000 0.983 65 N HN 0.423 nan 8.380 nan 0.000 0.429 66 A N 0.583 123.464 122.820 0.101 0.000 1.968 66 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 66 A C 2.237 179.874 177.584 0.089 0.000 1.169 66 A CA 0.668 52.771 52.037 0.110 0.000 0.638 66 A CB -0.426 18.692 19.000 0.195 0.000 0.812 66 A HN 0.207 nan 8.150 nan 0.000 0.446 67 I N -0.515 120.116 120.570 0.102 0.000 2.353 67 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 67 I C 2.585 178.698 176.117 -0.007 0.000 1.119 67 I CA 0.961 62.283 61.300 0.037 0.000 1.417 67 I CB -0.427 37.546 38.000 -0.046 0.000 1.078 67 I HN 0.365 nan 8.210 nan 0.000 0.421 68 G N -0.267 108.435 108.800 -0.164 0.000 2.471 68 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 68 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 68 G C 1.013 175.649 174.900 -0.440 0.000 1.125 68 G CA 0.644 45.277 45.100 -0.778 0.000 0.775 68 G HN 0.370 nan 8.290 nan 0.000 0.548 69 S N -1.216 114.363 115.700 -0.202 0.000 3.549 69 S HA -0.134 4.336 4.470 -0.000 0.000 0.366 69 S C 1.781 176.314 174.600 -0.111 0.000 1.012 69 S CA 1.307 59.446 58.200 -0.101 0.000 1.141 69 S CB -1.627 61.548 63.200 -0.041 0.000 0.910 69 S HN 2.079 nan 8.310 nan 0.000 0.471 70 G N -0.314 108.397 108.800 -0.148 0.000 2.199 70 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.254 70 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.254 70 G C 0.645 175.495 174.900 -0.084 0.000 0.982 70 G CA 0.534 45.583 45.100 -0.085 0.000 0.632 70 G HN 0.545 nan 8.290 nan 0.000 0.529 71 Q N -0.928 118.769 119.800 -0.172 0.000 2.245 71 Q HA 0.166 4.506 4.340 -0.000 0.000 0.201 71 Q C 0.931 176.954 176.000 0.037 0.000 0.955 71 Q CA 1.767 57.532 55.803 -0.063 0.000 0.870 71 Q CB -0.026 28.700 28.738 -0.021 0.000 0.945 71 Q HN 1.053 nan 8.270 nan 0.000 0.461 72 Y N -2.157 118.162 120.300 0.032 0.000 2.638 72 Y HA 0.568 5.118 4.550 -0.000 0.000 0.335 72 Y C -1.000 174.947 175.900 0.079 0.000 1.155 72 Y CA -2.905 55.187 58.100 -0.014 0.000 1.046 72 Y CB 0.417 38.811 38.460 -0.110 0.000 1.303 72 Y HN -0.108 nan 8.280 nan 0.000 0.460 73 F N 0.535 120.639 119.950 0.256 0.000 2.508 73 F HA 1.001 5.528 4.527 -0.000 0.000 0.325 73 F C -0.368 175.586 175.800 0.257 0.000 1.090 73 F CA -1.650 56.470 58.000 0.200 0.000 0.945 73 F CB 1.360 40.425 39.000 0.108 0.000 1.156 73 F HN 0.827 nan 8.300 nan 0.000 0.463 74 A N 3.696 126.743 122.820 0.378 0.000 2.363 74 A HA 0.568 4.888 4.320 -0.000 0.000 0.270 74 A C -1.513 176.278 177.584 0.345 0.000 1.121 74 A CA -0.297 51.893 52.037 0.256 0.000 0.800 74 A CB 0.029 19.174 19.000 0.242 0.000 1.052 74 A HN 0.830 nan 8.150 nan 0.000 0.493 75 F N 2.364 122.367 119.950 0.088 0.000 2.507 75 F HA 0.571 5.098 4.527 -0.000 0.000 0.328 75 F C 0.730 176.572 175.800 0.070 0.000 1.136 75 F CA -0.453 57.617 58.000 0.117 0.000 0.930 75 F CB 1.391 40.458 39.000 0.110 0.000 1.166 75 F HN 0.720 nan 8.300 nan 0.000 0.436 76 G N 4.858 113.380 108.800 -0.463 0.000 2.272 76 G HA2 0.125 4.084 3.960 -0.000 0.000 0.247 76 G HA3 0.125 4.084 3.960 -0.000 0.000 0.247 76 G C 0.063 174.801 174.900 -0.271 0.000 1.272 76 G CA -0.032 44.884 45.100 -0.307 0.000 0.921 76 G HN 0.906 nan 8.290 nan 0.000 0.495 77 Q N 1.228 121.011 119.800 -0.028 0.000 2.499 77 Q HA 0.187 4.527 4.340 -0.000 0.000 0.213 77 Q C 1.062 177.084 176.000 0.038 0.000 0.929 77 Q CA 0.820 56.662 55.803 0.065 0.000 0.904 77 Q CB 0.468 29.263 28.738 0.094 0.000 1.052 77 Q HN 0.682 nan 8.270 nan 0.000 0.589 78 S N -0.572 115.146 115.700 0.030 0.000 2.546 78 S HA 0.692 5.162 4.470 -0.000 0.000 0.274 78 S C -0.990 173.626 174.600 0.028 0.000 1.121 78 S CA -0.865 57.350 58.200 0.026 0.000 0.887 78 S CB 1.871 65.088 63.200 0.030 0.000 1.094 78 S HN 0.187 nan 8.310 nan 0.000 0.474 79 I N 2.351 122.932 120.570 0.019 0.000 2.569 79 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 79 I C -0.727 175.397 176.117 0.011 0.000 1.088 79 I CA -0.366 60.947 61.300 0.023 0.000 1.047 79 I CB 2.237 40.245 38.000 0.013 0.000 1.237 79 I HN 0.838 nan 8.210 nan 0.000 0.421 80 N N 4.749 123.456 118.700 0.012 0.000 2.399 80 N HA 0.802 5.542 4.740 -0.000 0.000 0.284 80 N C -1.685 173.808 175.510 -0.028 0.000 1.025 80 N CA -0.270 52.774 53.050 -0.009 0.000 0.885 80 N CB 2.256 40.742 38.487 -0.002 0.000 1.339 80 N HN 0.723 nan 8.380 nan 0.000 0.487 81 A N 3.311 126.085 122.820 -0.077 0.000 2.386 81 A HA 0.543 4.862 4.320 -0.000 0.000 0.311 81 A C -0.947 176.512 177.584 -0.208 0.000 1.068 81 A CA -0.826 51.123 52.037 -0.148 0.000 0.743 81 A CB 1.004 19.868 19.000 -0.226 0.000 1.258 81 A HN 0.729 nan 8.150 nan 0.000 0.429 82 N N 1.993 120.583 118.700 -0.183 0.000 2.443 82 N HA 0.257 4.997 4.740 -0.000 0.000 0.269 82 N C -1.415 174.001 175.510 -0.157 0.000 0.985 82 N CA -0.437 52.516 53.050 -0.162 0.000 0.921 82 N CB 1.113 39.561 38.487 -0.064 0.000 1.195 82 N HN 0.637 nan 8.380 nan 0.000 0.492 83 H N 2.864 121.930 119.070 -0.008 0.000 2.723 83 H HA 0.143 4.699 4.556 -0.000 0.000 0.294 83 H C 0.690 176.001 175.328 -0.029 0.000 1.079 83 H CA -0.359 55.678 56.048 -0.018 0.000 1.411 83 H CB 1.699 31.444 29.762 -0.028 0.000 1.439 83 H HN 0.407 nan 8.280 nan 0.000 0.474 84 L N 2.377 123.656 121.223 0.092 0.000 2.349 84 L HA 0.147 4.487 4.340 -0.000 0.000 0.200 84 L C 0.710 177.584 176.870 0.006 0.000 1.064 84 L CA 0.998 55.857 54.840 0.033 0.000 0.821 84 L CB -0.026 42.048 42.059 0.025 0.000 1.027 84 L HN 0.508 nan 8.230 nan 0.000 0.476 85 N N -0.868 117.830 118.700 -0.002 0.000 2.284 85 N HA 0.419 5.158 4.740 -0.000 0.000 0.289 85 N C -2.610 172.856 175.510 -0.073 0.000 1.179 85 N CA -1.121 51.908 53.050 -0.035 0.000 0.774 85 N CB 1.994 40.469 38.487 -0.019 0.000 1.548 85 N HN -0.174 nan 8.380 nan 0.000 0.473 86 P HA 0.272 nan 4.420 nan 0.000 0.275 86 P C -0.705 176.575 177.300 -0.033 0.000 1.228 86 P CA -0.124 62.865 63.100 -0.184 0.000 0.786 86 P CB 0.686 32.213 31.700 -0.288 0.000 0.927 87 K N 2.123 122.542 120.400 0.031 0.000 2.471 87 K HA 0.331 4.650 4.320 -0.000 0.000 0.252 87 K C -0.750 175.964 176.600 0.189 0.000 0.938 87 K CA -0.689 55.645 56.287 0.079 0.000 0.796 87 K CB 1.008 33.520 32.500 0.019 0.000 1.161 87 K HN 0.061 nan 8.250 nan 0.000 0.425 88 K N 2.656 123.148 120.400 0.152 0.000 2.326 88 K HA 0.119 4.439 4.320 -0.000 0.000 0.275 88 K C -0.274 176.351 176.600 0.041 0.000 1.018 88 K CA -0.374 55.972 56.287 0.098 0.000 0.962 88 K CB 1.066 33.580 32.500 0.023 0.000 0.953 88 K HN 0.731 nan 8.250 nan 0.000 0.475 89 C N 4.787 124.101 119.300 0.023 0.000 2.773 89 C HA 0.065 4.525 4.460 -0.000 0.000 0.442 89 C C -0.049 174.947 174.990 0.009 0.000 1.028 89 C CA 0.081 59.114 59.018 0.024 0.000 1.164 89 C CB -2.206 25.559 27.740 0.041 0.000 1.593 89 C HN 0.752 nan 8.230 nan 0.000 0.557 90 E N 2.104 122.302 120.200 -0.003 0.000 2.407 90 E HA 0.591 4.941 4.350 -0.000 0.000 0.279 90 E C 0.359 176.952 176.600 -0.011 0.000 1.012 90 E CA -0.282 56.118 56.400 -0.001 0.000 0.800 90 E CB 0.552 30.249 29.700 -0.005 0.000 1.276 90 E HN 0.574 nan 8.360 nan 0.000 0.452 91 G N 0.994 109.809 108.800 0.025 0.000 2.561 91 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.289 91 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.289 91 G C -0.298 174.694 174.900 0.153 0.000 1.169 91 G CA 0.803 45.944 45.100 0.069 0.000 0.980 91 G HN 1.315 nan 8.290 nan 0.000 0.550 92 F N -1.248 118.689 119.950 -0.022 0.000 2.711 92 F HA 0.797 5.324 4.527 -0.000 0.000 0.313 92 F C -0.196 175.597 175.800 -0.011 0.000 1.141 92 F CA -0.740 57.243 58.000 -0.028 0.000 0.941 92 F CB 1.333 40.326 39.000 -0.011 0.000 1.349 92 F HN 1.235 nan 8.300 nan 0.000 0.464 93 V N -0.227 119.796 119.914 0.182 0.000 2.864 93 V HA 0.667 4.787 4.120 -0.000 0.000 0.314 93 V C -1.194 175.082 176.094 0.304 0.000 1.073 93 V CA -1.012 61.363 62.300 0.124 0.000 0.956 93 V CB 1.656 33.517 31.823 0.065 0.000 1.023 93 V HN 0.882 nan 8.190 nan 0.000 0.435 94 N N 1.498 120.341 118.700 0.238 0.000 2.456 94 N HA 0.754 5.494 4.740 -0.000 0.000 0.288 94 N C -0.475 175.140 175.510 0.175 0.000 1.059 94 N CA -0.087 53.101 53.050 0.230 0.000 0.946 94 N CB 1.776 40.385 38.487 0.202 0.000 1.150 94 N HN 1.185 nan 8.380 nan 0.000 0.479 95 A N 2.364 125.306 122.820 0.204 0.000 2.291 95 A HA 0.571 4.890 4.320 -0.000 0.000 0.311 95 A C -0.410 177.281 177.584 0.179 0.000 1.224 95 A CA -0.682 51.486 52.037 0.219 0.000 0.821 95 A CB 0.476 19.661 19.000 0.309 0.000 1.172 95 A HN 0.657 nan 8.150 nan 0.000 0.494 96 R N 1.728 122.206 120.500 -0.036 0.000 2.513 96 R HA 0.601 4.941 4.340 -0.000 0.000 0.301 96 R C 0.005 175.948 176.300 -0.596 0.000 0.968 96 R CA -0.446 55.480 56.100 -0.290 0.000 0.872 96 R CB 2.490 32.736 30.300 -0.089 0.000 1.177 96 R HN 0.791 nan 8.270 nan 0.000 0.444 97 G N 1.871 109.857 108.800 -1.356 0.000 2.473 97 G HA2 0.632 4.592 3.960 -0.000 0.000 0.321 97 G HA3 0.632 4.592 3.960 -0.000 0.000 0.321 97 G C -1.718 173.032 174.900 -0.250 0.000 1.200 97 G CA -0.492 44.038 45.100 -0.950 0.000 0.963 97 G HN 0.366 nan 8.290 nan 0.000 0.483 98 L N 0.923 122.232 121.223 0.143 0.000 2.438 98 L HA 0.536 4.876 4.340 -0.000 0.000 0.270 98 L C -0.783 176.109 176.870 0.037 0.000 0.972 98 L CA -0.768 54.137 54.840 0.108 0.000 0.831 98 L CB 1.997 44.053 42.059 -0.005 0.000 1.273 98 L HN 0.466 nan 8.230 nan 0.000 0.405 99 L N 6.191 127.216 121.223 -0.329 0.000 2.433 99 L HA 0.176 4.516 4.340 -0.000 0.000 0.284 99 L C 0.789 177.434 176.870 -0.374 0.000 1.120 99 L CA 0.002 54.358 54.840 -0.807 0.000 0.879 99 L CB 0.725 42.203 42.059 -0.967 0.000 1.232 99 L HN 0.901 nan 8.230 nan 0.000 0.454 100 L N 3.761 124.817 121.223 -0.280 0.000 2.156 100 L HA 0.006 4.345 4.340 -0.000 0.000 0.208 100 L C 1.008 177.787 176.870 -0.150 0.000 1.095 100 L CA 1.068 55.816 54.840 -0.153 0.000 0.770 100 L CB -0.241 41.766 42.059 -0.086 0.000 0.914 100 L HN 0.501 nan 8.230 nan 0.000 0.439 101 K N 0.547 120.827 120.400 -0.201 0.000 2.601 101 K HA 0.157 4.476 4.320 -0.000 0.000 0.249 101 K C -1.071 175.432 176.600 -0.160 0.000 0.966 101 K CA -0.419 55.786 56.287 -0.135 0.000 0.827 101 K CB 1.314 33.767 32.500 -0.078 0.000 1.178 101 K HN -0.225 nan 8.250 nan 0.000 0.437 102 N N 2.862 121.491 118.700 -0.119 0.000 3.229 102 N HA 0.207 4.947 4.740 -0.000 0.000 0.275 102 N C -0.456 175.083 175.510 0.048 0.000 1.225 102 N CA -0.088 52.916 53.050 -0.077 0.000 1.119 102 N CB 0.723 39.157 38.487 -0.089 0.000 1.392 102 N HN 0.716 nan 8.380 nan 0.000 0.520 103 G N 0.631 109.483 108.800 0.087 0.000 2.528 103 G HA2 0.176 4.135 3.960 -0.000 0.000 0.289 103 G HA3 0.176 4.135 3.960 -0.000 0.000 0.289 103 G C 0.886 175.757 174.900 -0.048 0.000 1.192 103 G CA -0.532 44.571 45.100 0.006 0.000 0.921 103 G HN 0.580 nan 8.290 nan 0.000 0.512 104 K N -1.190 119.162 120.400 -0.080 0.000 2.228 104 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 104 K C 1.645 178.105 176.600 -0.232 0.000 1.051 104 K CA 0.893 57.107 56.287 -0.121 0.000 0.960 104 K CB 0.092 32.550 32.500 -0.070 0.000 0.743 104 K HN 0.516 nan 8.250 nan 0.000 0.458 105 R N -0.080 120.288 120.500 -0.219 0.000 2.487 105 R HA 0.283 4.623 4.340 -0.000 0.000 0.272 105 R C -0.520 175.617 176.300 -0.272 0.000 0.928 105 R CA -0.315 55.627 56.100 -0.262 0.000 1.077 105 R CB 0.056 30.254 30.300 -0.169 0.000 1.265 105 R HN 0.034 nan 8.270 nan 0.000 0.537 106 N N 0.451 119.011 118.700 -0.233 0.000 2.235 106 N HA 0.314 5.054 4.740 -0.000 0.000 0.293 106 N C -1.804 173.640 175.510 -0.111 0.000 1.083 106 N CA -0.640 52.307 53.050 -0.171 0.000 0.801 106 N CB 1.978 40.422 38.487 -0.072 0.000 1.559 106 N HN 0.131 nan 8.380 nan 0.000 0.472 107 H N -0.124 118.895 119.070 -0.085 0.000 2.469 107 H HA 0.557 5.112 4.556 -0.001 0.000 0.342 107 H C -0.943 174.317 175.328 -0.113 0.000 1.115 107 H CA -1.084 54.879 56.048 -0.143 0.000 1.204 107 H CB 1.773 31.477 29.762 -0.097 0.000 1.492 107 H HN 0.091 nan 8.280 nan 0.000 0.499 108 V N 3.621 123.476 119.914 -0.099 0.000 2.350 108 V HA 0.116 4.236 4.120 -0.000 0.000 0.285 108 V C -0.936 175.061 176.094 -0.162 0.000 1.014 108 V CA -0.747 61.521 62.300 -0.054 0.000 0.831 108 V CB 0.499 32.300 31.823 -0.037 0.000 1.000 108 V HN 0.679 nan 8.190 nan 0.000 0.433 109 W N 2.581 123.935 121.300 0.090 0.000 2.429 109 W HA 0.499 5.158 4.660 -0.001 0.000 0.314 109 W C 0.414 176.973 176.519 0.067 0.000 1.062 109 W CA -0.414 56.992 57.345 0.101 0.000 1.211 109 W CB 1.258 30.837 29.460 0.198 0.000 1.305 109 W HN 0.512 nan 8.180 nan 0.000 0.476 110 E N 4.711 125.073 120.200 0.269 0.000 2.081 110 E HA 0.357 4.707 4.350 -0.000 0.000 0.281 110 E C -0.969 175.714 176.600 0.138 0.000 0.986 110 E CA -0.276 56.215 56.400 0.152 0.000 0.796 110 E CB 0.461 30.202 29.700 0.068 0.000 1.085 110 E HN 0.462 nan 8.360 nan 0.000 0.398 111 I N 4.779 125.422 120.570 0.123 0.000 2.389 111 I HA 0.291 4.461 4.170 -0.000 0.000 0.288 111 I C -0.275 175.872 176.117 0.051 0.000 0.999 111 I CA -0.770 60.575 61.300 0.075 0.000 1.129 111 I CB 1.684 39.789 38.000 0.176 0.000 1.288 111 I HN 0.276 nan 8.210 nan 0.000 0.444 112 K N 7.175 127.582 120.400 0.013 0.000 2.265 112 K HA 0.611 4.931 4.320 -0.000 0.000 0.267 112 K C -0.906 175.723 176.600 0.048 0.000 0.994 112 K CA -0.466 55.838 56.287 0.028 0.000 0.860 112 K CB 2.009 34.516 32.500 0.012 0.000 1.099 112 K HN 0.489 nan 8.250 nan 0.000 0.448 113 I N 3.315 123.927 120.570 0.069 0.000 2.312 113 I HA 0.179 4.348 4.170 -0.000 0.000 0.290 113 I C 0.197 176.351 176.117 0.062 0.000 1.008 113 I CA -0.433 60.917 61.300 0.084 0.000 1.226 113 I CB 1.434 39.498 38.000 0.106 0.000 1.371 113 I HN 0.631 nan 8.210 nan 0.000 0.468 114 T N 0.680 115.268 114.554 0.057 0.000 2.907 114 T HA 0.487 4.837 4.350 -0.000 0.000 0.292 114 T C -0.465 174.235 174.700 0.000 0.000 1.043 114 T CA -1.032 61.085 62.100 0.029 0.000 1.003 114 T CB 2.151 71.037 68.868 0.030 0.000 1.084 114 T HN 0.525 nan 8.240 nan 0.000 0.483 115 D N 0.523 120.896 120.400 -0.045 0.000 2.440 115 D HA 0.088 4.728 4.640 -0.000 0.000 0.269 115 D C 1.320 177.504 176.300 -0.195 0.000 1.249 115 D CA -0.608 53.311 54.000 -0.135 0.000 1.055 115 D CB 0.402 41.126 40.800 -0.125 0.000 1.104 115 D HN 0.659 nan 8.370 nan 0.000 0.561 116 E N -0.605 119.376 120.200 -0.365 0.000 2.418 116 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 116 E C 0.234 176.761 176.600 -0.121 0.000 1.026 116 E CA 0.538 56.727 56.400 -0.352 0.000 0.862 116 E CB -0.879 28.463 29.700 -0.595 0.000 0.799 116 E HN 0.536 nan 8.360 nan 0.000 0.518 117 N N 1.225 119.867 118.700 -0.097 0.000 2.276 117 N HA -0.007 4.732 4.740 -0.000 0.000 0.212 117 N C -0.520 174.976 175.510 -0.023 0.000 1.127 117 N CA -0.096 52.927 53.050 -0.044 0.000 0.834 117 N CB 0.389 38.852 38.487 -0.041 0.000 1.014 117 N HN -0.039 nan 8.380 nan 0.000 0.491 118 E N -0.707 119.481 120.200 -0.020 0.000 2.805 118 E HA -0.181 4.169 4.350 -0.000 0.000 0.266 118 E C -0.683 175.915 176.600 -0.003 0.000 1.092 118 E CA 0.923 57.323 56.400 -0.000 0.000 0.781 118 E CB -2.354 27.354 29.700 0.013 0.000 1.379 118 E HN 0.299 nan 8.360 nan 0.000 0.433 119 T N 1.380 115.925 114.554 -0.014 0.000 2.834 119 T HA 0.240 4.590 4.350 -0.000 0.000 0.298 119 T C 0.569 175.267 174.700 -0.003 0.000 0.966 119 T CA -0.531 61.564 62.100 -0.010 0.000 1.141 119 T CB 0.646 69.504 68.868 -0.017 0.000 0.905 119 T HN 0.086 nan 8.240 nan 0.000 0.535 120 L N 5.811 127.037 121.223 0.005 0.000 2.433 120 L HA 0.165 4.505 4.340 -0.000 0.000 0.275 120 L C 0.765 177.645 176.870 0.018 0.000 1.128 120 L CA 0.172 55.020 54.840 0.015 0.000 0.875 120 L CB -0.176 41.893 42.059 0.016 0.000 1.171 120 L HN 0.563 nan 8.230 nan 0.000 0.463 121 I N 1.961 122.548 120.570 0.028 0.000 2.512 121 I HA 0.145 4.315 4.170 -0.000 0.000 0.247 121 I C 0.645 176.808 176.117 0.077 0.000 1.094 121 I CA 0.637 61.958 61.300 0.035 0.000 1.427 121 I CB -0.649 37.368 38.000 0.029 0.000 1.149 121 I HN 0.561 nan 8.210 nan 0.000 0.438 122 S N 0.096 115.855 115.700 0.097 0.000 2.536 122 S HA 0.476 4.946 4.470 -0.000 0.000 0.271 122 S C -0.674 173.969 174.600 0.073 0.000 1.134 122 S CA -0.558 57.720 58.200 0.130 0.000 0.897 122 S CB 2.969 66.325 63.200 0.260 0.000 1.094 122 S HN 0.234 nan 8.310 nan 0.000 0.473 123 Q N 1.961 121.783 119.800 0.036 0.000 2.333 123 Q HA 0.778 5.117 4.340 -0.000 0.000 0.267 123 Q C -1.758 174.250 176.000 0.013 0.000 1.012 123 Q CA -0.509 55.311 55.803 0.027 0.000 0.824 123 Q CB 0.868 29.616 28.738 0.017 0.000 1.290 123 Q HN 0.674 nan 8.270 nan 0.000 0.449 124 I N 2.409 123.003 120.570 0.040 0.000 2.569 124 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 124 I C -0.797 175.367 176.117 0.079 0.000 1.088 124 I CA -0.628 60.699 61.300 0.045 0.000 1.047 124 I CB 2.708 40.745 38.000 0.062 0.000 1.237 124 I HN 0.524 nan 8.210 nan 0.000 0.421 125 T N 5.032 119.628 114.554 0.070 0.000 2.794 125 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 125 T C -0.479 174.289 174.700 0.113 0.000 0.987 125 T CA -0.532 61.628 62.100 0.100 0.000 0.993 125 T CB 1.733 70.641 68.868 0.066 0.000 0.939 125 T HN 0.216 nan 8.240 nan 0.000 0.449 126 V N 3.741 123.763 119.914 0.179 0.000 2.531 126 V HA 0.448 4.568 4.120 -0.000 0.000 0.301 126 V C -0.348 175.870 176.094 0.207 0.000 1.034 126 V CA -0.837 61.570 62.300 0.178 0.000 0.865 126 V CB 2.017 33.961 31.823 0.202 0.000 0.995 126 V HN 0.709 nan 8.190 nan 0.000 0.424 127 V N 4.697 124.692 119.914 0.135 0.000 2.370 127 V HA 0.463 4.583 4.120 -0.000 0.000 0.279 127 V C -0.136 176.029 176.094 0.118 0.000 1.029 127 V CA -0.705 61.667 62.300 0.119 0.000 0.870 127 V CB 1.485 33.347 31.823 0.066 0.000 0.984 127 V HN 0.829 nan 8.190 nan 0.000 0.451 128 N N 3.311 122.105 118.700 0.156 0.000 2.421 128 N HA 0.618 5.358 4.740 -0.000 0.000 0.285 128 N C 0.005 175.534 175.510 0.031 0.000 1.027 128 N CA -0.236 52.887 53.050 0.121 0.000 0.918 128 N CB 2.040 40.650 38.487 0.204 0.000 1.152 128 N HN 0.811 nan 8.380 nan 0.000 0.485 129 A N 1.888 124.737 122.820 0.049 0.000 2.354 129 A HA 0.421 4.741 4.320 -0.000 0.000 0.269 129 A C -0.448 177.056 177.584 -0.134 0.000 1.109 129 A CA -0.270 51.750 52.037 -0.028 0.000 0.800 129 A CB 0.061 19.091 19.000 0.051 0.000 1.045 129 A HN 0.488 nan 8.150 nan 0.000 0.489 130 L N 3.312 124.353 121.223 -0.304 0.000 2.283 130 L HA 0.353 4.693 4.340 -0.000 0.000 0.281 130 L C 0.091 176.712 176.870 -0.415 0.000 1.033 130 L CA -0.147 54.393 54.840 -0.501 0.000 0.848 130 L CB 0.824 42.314 42.059 -0.949 0.000 1.226 130 L HN 0.490 nan 8.230 nan 0.000 0.429 131 V N 6.348 125.992 119.914 -0.451 0.000 2.370 131 V HA 0.617 4.737 4.120 -0.000 0.000 0.279 131 V C -2.180 173.696 176.094 -0.364 0.000 1.029 131 V CA -2.094 59.915 62.300 -0.484 0.000 0.870 131 V CB 1.672 33.105 31.823 -0.651 0.000 0.984 131 V HN 0.529 nan 8.190 nan 0.000 0.451 132 P HA 0.091 nan 4.420 nan 0.000 0.264 132 P C -0.829 176.503 177.300 0.055 0.000 1.179 132 P CA 0.597 63.696 63.100 -0.002 0.000 0.763 132 P CB 0.351 32.047 31.700 -0.008 0.000 0.806 133 Q N 0.000 119.875 119.800 0.124 0.000 2.315 133 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 133 Q CA 0.000 55.915 55.803 0.187 0.000 1.022 133 Q CB 0.000 28.891 28.738 0.254 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481