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 3eyc_1_D DATA FIRST_RESID 13 DATA SEQUENCE VSGTWYLKAM TVDREFXXXN LESVTPMTLT TLEGGNLEAK VTMLISGRcQ DATA SEQUENCE EVKAVLEKTD EPGKYTADGG KHVAYIIRSH VKDHYIFYSE GELXXKPVRG DATA SEQUENCE VKLVGRDPKN NLEALEDFEK AAGARGLSTE SILIPRQSET cS 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 13 V HA 0.000 nan 4.120 nan 0.000 0.244 13 V C 0.000 176.248 176.094 0.257 0.000 1.182 13 V CA 0.000 62.398 62.300 0.164 0.000 1.235 13 V CB 0.000 31.663 31.823 -0.266 0.000 1.184 14 S N 0.822 116.620 115.700 0.163 0.000 2.576 14 S HA 0.635 5.089 4.470 -0.026 0.000 0.276 14 S C 0.705 175.383 174.600 0.130 0.000 1.339 14 S CA 1.472 59.740 58.200 0.114 0.000 1.039 14 S CB 1.151 64.384 63.200 0.056 0.000 0.902 14 S HN 1.746 nan 8.310 nan 0.000 0.516 15 G N 2.678 111.528 108.800 0.083 0.000 2.416 15 G HA2 -0.120 3.824 3.960 -0.026 0.000 0.203 15 G HA3 -0.120 3.824 3.960 -0.026 0.000 0.203 15 G C -0.561 174.343 174.900 0.007 0.000 1.227 15 G CA -0.327 44.779 45.100 0.010 0.000 1.041 15 G HN 0.866 nan 8.290 nan 0.000 0.546 16 T N 0.745 115.212 114.554 -0.145 0.000 2.845 16 T HA 0.593 4.928 4.350 -0.026 0.000 0.288 16 T C -0.764 173.673 174.700 -0.438 0.000 0.980 16 T CA 0.540 62.502 62.100 -0.231 0.000 1.071 16 T CB 0.850 69.562 68.868 -0.261 0.000 0.941 16 T HN 0.512 nan 8.240 nan 0.000 0.487 17 W N 1.156 122.232 121.300 -0.373 0.000 3.032 17 W HA 0.614 5.259 4.660 -0.026 0.000 0.341 17 W C -1.398 174.790 176.519 -0.550 0.000 1.202 17 W CA -0.958 56.200 57.345 -0.312 0.000 1.132 17 W CB 1.337 30.685 29.460 -0.187 0.000 1.465 17 W HN 0.528 nan 8.180 nan 0.000 0.576 18 Y N 1.670 122.085 120.300 0.191 0.000 2.425 18 Y HA 0.474 5.008 4.550 -0.027 0.000 0.344 18 Y C -0.288 175.663 175.900 0.085 0.000 0.969 18 Y CA -1.229 56.922 58.100 0.086 0.000 1.052 18 Y CB 1.507 39.984 38.460 0.028 0.000 1.215 18 Y HN 0.094 nan 8.280 nan 0.000 0.451 19 L N 4.658 125.978 121.223 0.162 0.000 2.342 19 L HA 0.319 4.644 4.340 -0.026 0.000 0.285 19 L C 0.392 177.317 176.870 0.091 0.000 1.095 19 L CA 0.308 55.202 54.840 0.091 0.000 0.843 19 L CB 0.150 42.231 42.059 0.038 0.000 1.201 19 L HN 0.657 nan 8.230 nan 0.000 0.445 20 K N 4.232 124.674 120.400 0.069 0.000 2.352 20 K HA 0.479 4.784 4.320 -0.026 0.000 0.194 20 K C 0.119 176.656 176.600 -0.105 0.000 1.038 20 K CA 0.548 56.845 56.287 0.017 0.000 1.023 20 K CB 0.556 33.097 32.500 0.069 0.000 0.840 20 K HN 0.651 nan 8.250 nan 0.000 0.519 21 A N 1.626 124.317 122.820 -0.215 0.000 2.605 21 A HA 0.694 4.998 4.320 -0.026 0.000 0.294 21 A C -1.447 175.930 177.584 -0.344 0.000 1.062 21 A CA -0.929 50.854 52.037 -0.423 0.000 0.682 21 A CB 1.335 19.761 19.000 -0.957 0.000 1.278 21 A HN 0.190 nan 8.150 nan 0.000 0.410 22 M N -0.127 119.414 119.600 -0.098 0.000 2.490 22 M HA 0.631 5.095 4.480 -0.026 0.000 0.286 22 M C -0.540 175.974 176.300 0.356 0.000 1.185 22 M CA -0.267 55.173 55.300 0.233 0.000 0.912 22 M CB 1.707 34.404 32.600 0.161 0.000 1.744 22 M HN 1.007 nan 8.290 nan 0.000 0.494 23 T N 0.454 115.255 114.554 0.412 0.000 2.907 23 T HA 0.590 4.924 4.350 -0.026 0.000 0.298 23 T C -0.106 174.701 174.700 0.177 0.000 1.017 23 T CA -0.626 61.632 62.100 0.262 0.000 1.118 23 T CB 1.066 70.041 68.868 0.179 0.000 0.948 23 T HN 0.549 nan 8.240 nan 0.000 0.531 24 V N 3.341 123.333 119.914 0.132 0.000 2.394 24 V HA 0.292 4.396 4.120 -0.026 0.000 0.282 24 V C 0.477 176.618 176.094 0.078 0.000 1.031 24 V CA -0.925 61.438 62.300 0.105 0.000 0.881 24 V CB 1.341 33.218 31.823 0.090 0.000 0.982 24 V HN 0.992 nan 8.190 nan 0.000 0.451 25 D N 3.781 124.225 120.400 0.073 0.000 2.312 25 D HA 0.110 4.734 4.640 -0.026 0.000 0.252 25 D C 1.099 177.407 176.300 0.013 0.000 1.150 25 D CA -0.217 53.797 54.000 0.024 0.000 0.870 25 D CB 1.164 41.960 40.800 -0.006 0.000 1.153 25 D HN 0.540 nan 8.370 nan 0.000 0.457 26 R N 3.086 123.577 120.500 -0.015 0.000 2.120 26 R HA -0.122 4.203 4.340 -0.026 0.000 0.234 26 R C 0.635 176.921 176.300 -0.025 0.000 1.123 26 R CA 0.788 56.884 56.100 -0.007 0.000 0.975 26 R CB 0.127 30.418 30.300 -0.015 0.000 0.866 26 R HN 0.510 nan 8.270 nan 0.000 0.446 27 E N 0.759 120.866 120.200 -0.155 0.000 1.802 27 E HA 0.071 4.405 4.350 -0.026 0.000 0.265 27 E C -1.279 175.104 176.600 -0.362 0.000 1.168 27 E CA -0.152 56.062 56.400 -0.310 0.000 1.033 27 E CB -0.075 29.277 29.700 -0.579 0.000 1.095 27 E HN 0.023 nan 8.360 nan 0.000 0.436 33 L N 3.132 124.379 121.223 0.039 0.000 2.530 33 L HA 0.263 4.587 4.340 -0.026 0.000 0.273 33 L C 1.127 178.014 176.870 0.028 0.000 1.141 33 L CA 1.077 55.937 54.840 0.033 0.000 0.905 33 L CB 0.182 42.265 42.059 0.040 0.000 1.202 33 L HN 0.603 nan 8.230 nan 0.000 0.473 34 E N 1.827 122.040 120.200 0.021 0.000 2.127 34 E HA 0.111 4.445 4.350 -0.026 0.000 0.191 34 E C 0.141 176.752 176.600 0.018 0.000 0.964 34 E CA 0.516 56.927 56.400 0.018 0.000 0.832 34 E CB 0.369 30.077 29.700 0.014 0.000 0.790 34 E HN 0.639 nan 8.360 nan 0.000 0.465 35 S N -0.594 115.117 115.700 0.018 0.000 2.596 35 S HA 0.524 4.979 4.470 -0.026 0.000 0.270 35 S C -1.971 172.641 174.600 0.021 0.000 1.155 35 S CA -0.794 57.417 58.200 0.019 0.000 0.827 35 S CB 2.017 65.227 63.200 0.016 0.000 1.130 35 S HN -0.028 nan 8.310 nan 0.000 0.467 36 V N 2.821 122.752 119.914 0.028 0.000 2.888 36 V HA 0.803 4.907 4.120 -0.026 0.000 0.309 36 V C 0.026 176.144 176.094 0.039 0.000 1.114 36 V CA 0.147 62.464 62.300 0.028 0.000 0.940 36 V CB 1.990 33.833 31.823 0.032 0.000 1.021 36 V HN 1.222 nan 8.190 nan 0.000 0.426 37 T N 4.384 118.949 114.554 0.020 0.000 2.862 37 T HA 0.681 5.016 4.350 -0.026 0.000 0.276 37 T C -2.668 172.029 174.700 -0.005 0.000 0.974 37 T CA -1.840 60.272 62.100 0.019 0.000 0.966 37 T CB 1.367 70.233 68.868 -0.004 0.000 1.072 37 T HN 0.538 nan 8.240 nan 0.000 0.538 38 P HA 0.192 nan 4.420 nan 0.000 0.270 38 P C -0.685 176.492 177.300 -0.206 0.000 1.223 38 P CA -0.391 62.566 63.100 -0.239 0.000 0.785 38 P CB 0.307 31.851 31.700 -0.260 0.000 0.923 39 M N 1.200 120.641 119.600 -0.264 0.000 2.268 39 M HA 0.305 4.769 4.480 -0.026 0.000 0.344 39 M C -0.968 175.268 176.300 -0.106 0.000 1.106 39 M CA -0.065 55.148 55.300 -0.144 0.000 1.010 39 M CB 1.020 33.557 32.600 -0.105 0.000 1.649 39 M HN 0.154 nan 8.290 nan 0.000 0.443 40 T N 5.956 120.461 114.554 -0.082 0.000 2.758 40 T HA 0.469 4.804 4.350 -0.026 0.000 0.285 40 T C -0.716 173.961 174.700 -0.039 0.000 0.981 40 T CA -0.460 61.609 62.100 -0.050 0.000 0.965 40 T CB 0.626 69.460 68.868 -0.056 0.000 0.927 40 T HN 0.617 nan 8.240 nan 0.000 0.448 41 L N 4.714 125.943 121.223 0.010 0.000 2.280 41 L HA 0.496 4.820 4.340 -0.026 0.000 0.287 41 L C 0.193 177.055 176.870 -0.014 0.000 1.023 41 L CA -0.575 54.248 54.840 -0.029 0.000 0.819 41 L CB 1.090 43.127 42.059 -0.037 0.000 1.212 41 L HN 0.716 nan 8.230 nan 0.000 0.420 42 T N -1.110 113.421 114.554 -0.038 0.000 2.770 42 T HA 0.309 4.643 4.350 -0.026 0.000 0.283 42 T C 0.154 174.839 174.700 -0.025 0.000 0.988 42 T CA -0.731 61.356 62.100 -0.023 0.000 0.957 42 T CB 1.220 70.074 68.868 -0.024 0.000 0.930 42 T HN 0.575 nan 8.240 nan 0.000 0.443 43 T N 2.832 117.380 114.554 -0.010 0.000 2.775 43 T HA 0.446 4.781 4.350 -0.026 0.000 0.287 43 T C 0.066 174.767 174.700 0.003 0.000 0.909 43 T CA -0.929 61.170 62.100 -0.002 0.000 1.081 43 T CB -0.923 67.953 68.868 0.012 0.000 0.891 43 T HN 0.638 nan 8.240 nan 0.000 0.544 44 L N 1.074 122.298 121.223 0.002 0.000 2.287 44 L HA 0.793 5.117 4.340 -0.026 0.000 0.287 44 L C 0.302 177.180 176.870 0.013 0.000 1.022 44 L CA -0.941 53.901 54.840 0.004 0.000 0.814 44 L CB 0.028 42.085 42.059 -0.003 0.000 1.217 44 L HN 0.845 nan 8.230 nan 0.000 0.420 45 E N 1.618 121.825 120.200 0.012 0.000 4.084 45 E HA -0.197 4.137 4.350 -0.026 0.000 0.203 45 E C 0.408 177.020 176.600 0.021 0.000 1.440 45 E CA 0.975 57.383 56.400 0.015 0.000 2.282 45 E CB -0.940 28.769 29.700 0.014 0.000 2.102 45 E HN 1.137 nan 8.360 nan 0.000 0.497 46 G N 0.218 109.030 108.800 0.020 0.000 2.852 46 G HA2 0.359 4.303 3.960 -0.026 0.000 0.280 46 G HA3 0.359 4.303 3.960 -0.026 0.000 0.280 46 G C 0.927 175.845 174.900 0.031 0.000 0.731 46 G CA 0.897 46.010 45.100 0.021 0.000 2.037 46 G HN 1.134 nan 8.290 nan 0.000 0.560 47 G N 1.775 110.601 108.800 0.044 0.000 2.234 47 G HA2 -0.314 3.631 3.960 -0.026 0.000 0.260 47 G HA3 -0.314 3.631 3.960 -0.026 0.000 0.260 47 G C 0.532 175.506 174.900 0.123 0.000 0.987 47 G CA 0.147 45.290 45.100 0.072 0.000 0.625 47 G HN 0.712 nan 8.290 nan 0.000 0.532 48 N N 0.403 119.158 118.700 0.091 0.000 2.518 48 N HA 0.627 5.352 4.740 -0.026 0.000 0.266 48 N C 0.301 175.850 175.510 0.065 0.000 1.196 48 N CA 0.207 53.321 53.050 0.107 0.000 0.947 48 N CB 0.844 39.370 38.487 0.065 0.000 1.098 48 N HN 0.431 nan 8.380 nan 0.000 0.450 49 L N 0.332 121.578 121.223 0.038 0.000 2.319 49 L HA 0.529 4.854 4.340 -0.026 0.000 0.267 49 L C 0.182 177.012 176.870 -0.066 0.000 1.011 49 L CA -0.716 54.095 54.840 -0.048 0.000 0.818 49 L CB 1.882 43.849 42.059 -0.154 0.000 1.316 49 L HN 0.428 nan 8.230 nan 0.000 0.432 50 E N 1.149 121.301 120.200 -0.080 0.000 2.218 50 E HA 0.645 4.980 4.350 -0.026 0.000 0.263 50 E C -1.551 174.982 176.600 -0.113 0.000 0.879 50 E CA -0.685 55.667 56.400 -0.081 0.000 0.762 50 E CB 2.073 31.740 29.700 -0.054 0.000 1.166 50 E HN 0.658 nan 8.360 nan 0.000 0.415 51 A N 4.896 127.633 122.820 -0.139 0.000 2.303 51 A HA 0.522 4.826 4.320 -0.026 0.000 0.320 51 A C -0.781 176.723 177.584 -0.133 0.000 1.192 51 A CA -0.628 51.308 52.037 -0.168 0.000 0.821 51 A CB 0.979 19.829 19.000 -0.250 0.000 1.188 51 A HN 0.528 nan 8.150 nan 0.000 0.492 52 K N 1.805 122.137 120.400 -0.113 0.000 2.397 52 K HA 0.687 4.991 4.320 -0.026 0.000 0.253 52 K C -1.962 174.584 176.600 -0.091 0.000 0.932 52 K CA -0.462 55.770 56.287 -0.092 0.000 0.795 52 K CB 2.154 34.612 32.500 -0.071 0.000 1.159 52 K HN 0.687 nan 8.250 nan 0.000 0.424 53 V N 2.409 122.273 119.914 -0.083 0.000 3.023 53 V HA 0.414 4.519 4.120 -0.026 0.000 0.294 53 V C -1.595 174.466 176.094 -0.055 0.000 1.324 53 V CA -0.349 61.907 62.300 -0.073 0.000 0.979 53 V CB 2.521 34.294 31.823 -0.082 0.000 1.093 53 V HN 0.857 nan 8.190 nan 0.000 0.434 54 T N 7.477 122.006 114.554 -0.041 0.000 2.794 54 T HA 0.666 5.000 4.350 -0.026 0.000 0.280 54 T C -0.399 174.289 174.700 -0.020 0.000 0.987 54 T CA -0.235 61.847 62.100 -0.030 0.000 0.993 54 T CB 1.164 70.017 68.868 -0.025 0.000 0.939 54 T HN 0.634 nan 8.240 nan 0.000 0.449 55 M N 3.157 122.747 119.600 -0.017 0.000 2.321 55 M HA 0.417 4.881 4.480 -0.026 0.000 0.315 55 M C -0.913 175.385 176.300 -0.004 0.000 1.052 55 M CA -1.013 54.283 55.300 -0.007 0.000 0.936 55 M CB 2.048 34.645 32.600 -0.005 0.000 1.639 55 M HN 0.340 nan 8.290 nan 0.000 0.433 56 L N 5.809 127.033 121.223 0.002 0.000 2.334 56 L HA 0.472 4.797 4.340 -0.026 0.000 0.286 56 L C -1.230 175.643 176.870 0.005 0.000 1.108 56 L CA 0.449 55.290 54.840 0.002 0.000 0.875 56 L CB -0.310 41.752 42.059 0.005 0.000 1.246 56 L HN 0.577 nan 8.230 nan 0.000 0.439 57 I N 4.498 125.069 120.570 0.001 0.000 2.328 57 I HA 0.229 4.383 4.170 -0.026 0.000 0.287 57 I C 0.617 176.734 176.117 0.001 0.000 1.012 57 I CA -0.635 60.667 61.300 0.004 0.000 1.195 57 I CB 1.000 39.000 38.000 0.000 0.000 1.350 57 I HN 0.687 nan 8.210 nan 0.000 0.464 58 S N 4.880 120.584 115.700 0.006 0.000 3.631 58 S HA -0.214 4.240 4.470 -0.026 0.000 0.366 58 S C 1.167 175.767 174.600 -0.000 0.000 0.993 58 S CA 0.795 58.998 58.200 0.004 0.000 1.167 58 S CB -1.197 62.004 63.200 0.001 0.000 0.909 58 S HN 1.298 nan 8.310 nan 0.000 0.478 59 G N 0.011 108.812 108.800 0.001 0.000 2.299 59 G HA2 -0.299 3.646 3.960 -0.026 0.000 0.237 59 G HA3 -0.299 3.646 3.960 -0.026 0.000 0.237 59 G C -0.037 174.861 174.900 -0.004 0.000 1.027 59 G CA 0.287 45.386 45.100 -0.001 0.000 0.619 59 G HN 0.728 nan 8.290 nan 0.000 0.513 60 R N -0.289 120.206 120.500 -0.007 0.000 2.532 60 R HA 0.569 4.894 4.340 -0.026 0.000 0.295 60 R C -0.345 175.949 176.300 -0.010 0.000 0.968 60 R CA -0.414 55.680 56.100 -0.010 0.000 0.916 60 R CB 1.475 31.767 30.300 -0.014 0.000 1.124 60 R HN 0.191 nan 8.270 nan 0.000 0.463 61 c N 3.274 121.868 118.600 -0.011 0.000 2.416 61 c HA 0.139 4.693 4.570 -0.026 0.000 0.355 61 c C 0.204 174.284 174.090 -0.017 0.000 1.211 61 c CA -0.364 55.958 56.329 -0.012 0.000 1.699 61 c CB -0.603 41.900 42.510 -0.011 0.000 2.310 61 c HN 0.592 nan 8.230 nan 0.000 0.539 62 Q N 2.137 121.926 119.800 -0.018 0.000 2.340 62 Q HA 0.258 4.582 4.340 -0.026 0.000 0.259 62 Q C -0.184 175.799 176.000 -0.028 0.000 0.964 62 Q CA -0.068 55.721 55.803 -0.024 0.000 0.900 62 Q CB 1.801 30.524 28.738 -0.026 0.000 1.228 62 Q HN 0.710 nan 8.270 nan 0.000 0.449 63 E N 2.913 123.095 120.200 -0.031 0.000 2.180 63 E HA 0.214 4.548 4.350 -0.026 0.000 0.283 63 E C -1.049 175.524 176.600 -0.044 0.000 1.061 63 E CA -0.323 56.055 56.400 -0.036 0.000 0.861 63 E CB 0.806 30.486 29.700 -0.033 0.000 1.056 63 E HN 0.273 nan 8.360 nan 0.000 0.407 64 V N 5.199 125.082 119.914 -0.052 0.000 2.539 64 V HA 0.362 4.466 4.120 -0.026 0.000 0.292 64 V C -0.144 175.906 176.094 -0.075 0.000 1.045 64 V CA -0.346 61.915 62.300 -0.065 0.000 0.945 64 V CB 1.646 33.426 31.823 -0.071 0.000 0.993 64 V HN 0.638 nan 8.190 nan 0.000 0.464 65 K N 3.174 123.526 120.400 -0.080 0.000 2.553 65 K HA 0.764 5.068 4.320 -0.026 0.000 0.250 65 K C -1.296 175.249 176.600 -0.091 0.000 0.953 65 K CA -0.390 55.849 56.287 -0.081 0.000 0.800 65 K CB 1.848 34.310 32.500 -0.062 0.000 1.243 65 K HN 0.815 nan 8.250 nan 0.000 0.435 66 A N 3.064 125.823 122.820 -0.103 0.000 2.371 66 A HA 0.601 4.905 4.320 -0.026 0.000 0.311 66 A C -1.277 176.263 177.584 -0.073 0.000 1.068 66 A CA -0.681 51.296 52.037 -0.100 0.000 0.744 66 A CB 1.724 20.647 19.000 -0.128 0.000 1.239 66 A HN 0.369 nan 8.150 nan 0.000 0.435 67 V N 3.763 123.652 119.914 -0.041 0.000 2.311 67 V HA 0.272 4.376 4.120 -0.026 0.000 0.275 67 V C -0.311 175.797 176.094 0.024 0.000 1.022 67 V CA -0.120 62.170 62.300 -0.016 0.000 0.830 67 V CB 0.739 32.558 31.823 -0.006 0.000 1.012 67 V HN 0.704 nan 8.190 nan 0.000 0.452 68 L N 5.267 126.504 121.223 0.023 0.000 2.268 68 L HA 0.461 4.785 4.340 -0.026 0.000 0.289 68 L C 0.444 177.447 176.870 0.223 0.000 1.064 68 L CA -0.162 54.739 54.840 0.102 0.000 0.824 68 L CB 0.490 42.504 42.059 -0.076 0.000 1.202 68 L HN 0.601 nan 8.230 nan 0.000 0.433 69 E N 3.539 123.860 120.200 0.203 0.000 2.259 69 E HA 0.180 4.514 4.350 -0.026 0.000 0.281 69 E C -0.237 176.429 176.600 0.110 0.000 1.027 69 E CA -0.576 55.911 56.400 0.145 0.000 0.838 69 E CB 1.772 31.513 29.700 0.068 0.000 1.066 69 E HN 0.349 nan 8.360 nan 0.000 0.401 70 K N 1.677 122.089 120.400 0.021 0.000 2.344 70 K HA 0.032 4.336 4.320 -0.026 0.000 0.260 70 K C -0.078 176.394 176.600 -0.213 0.000 0.988 70 K CA 0.398 56.553 56.287 -0.220 0.000 0.909 70 K CB 0.493 32.918 32.500 -0.124 0.000 0.968 70 K HN 0.650 nan 8.250 nan 0.000 0.505 71 T N -1.439 112.940 114.554 -0.293 0.000 2.804 71 T HA 0.217 4.552 4.350 -0.026 0.000 0.290 71 T C 0.142 174.750 174.700 -0.153 0.000 1.099 71 T CA -0.880 61.103 62.100 -0.196 0.000 1.011 71 T CB 1.136 69.868 68.868 -0.227 0.000 1.291 71 T HN 0.495 nan 8.240 nan 0.000 0.523 72 D N 0.134 120.474 120.400 -0.101 0.000 2.312 72 D HA 0.038 4.663 4.640 -0.026 0.000 0.211 72 D C 0.501 176.761 176.300 -0.067 0.000 0.964 72 D CA 0.827 54.786 54.000 -0.069 0.000 0.877 72 D CB 0.236 41.009 40.800 -0.045 0.000 0.924 72 D HN 0.708 nan 8.370 nan 0.000 0.515 73 E N 1.377 121.526 120.200 -0.085 0.000 2.115 73 E HA 0.227 4.562 4.350 -0.026 0.000 0.282 73 E C -2.561 173.986 176.600 -0.088 0.000 0.987 73 E CA -2.419 53.947 56.400 -0.056 0.000 0.797 73 E CB 1.342 31.029 29.700 -0.022 0.000 1.086 73 E HN -0.181 nan 8.360 nan 0.000 0.397 74 P HA 0.025 nan 4.420 nan 0.000 0.262 74 P C 0.405 177.714 177.300 0.015 0.000 1.182 74 P CA 1.057 64.138 63.100 -0.032 0.000 0.761 74 P CB 0.710 32.420 31.700 0.017 0.000 0.795 75 G N 1.871 110.684 108.800 0.020 0.000 2.199 75 G HA2 -0.267 3.677 3.960 -0.026 0.000 0.254 75 G HA3 -0.267 3.677 3.960 -0.026 0.000 0.254 75 G C 0.195 175.198 174.900 0.171 0.000 0.982 75 G CA -0.010 45.218 45.100 0.214 0.000 0.632 75 G HN 0.657 nan 8.290 nan 0.000 0.529 76 K N 0.182 120.480 120.400 -0.169 0.000 2.185 76 K HA 0.676 4.980 4.320 -0.026 0.000 0.269 76 K C -0.890 175.421 176.600 -0.482 0.000 0.987 76 K CA -0.763 55.320 56.287 -0.341 0.000 0.865 76 K CB 0.719 32.988 32.500 -0.383 0.000 1.090 76 K HN 0.149 nan 8.250 nan 0.000 0.450 77 Y N 0.027 120.171 120.300 -0.258 0.000 2.605 77 Y HA 0.356 4.889 4.550 -0.027 0.000 0.343 77 Y C 0.369 176.184 175.900 -0.143 0.000 1.036 77 Y CA -0.793 57.227 58.100 -0.134 0.000 1.065 77 Y CB 2.196 40.632 38.460 -0.040 0.000 1.288 77 Y HN 0.682 nan 8.280 nan 0.000 0.481 78 T N -1.114 113.501 114.554 0.102 0.000 2.887 78 T HA 0.998 5.332 4.350 -0.026 0.000 0.292 78 T C -0.975 173.809 174.700 0.139 0.000 1.087 78 T CA -0.687 61.452 62.100 0.066 0.000 1.009 78 T CB 2.054 70.930 68.868 0.012 0.000 1.203 78 T HN 1.174 nan 8.240 nan 0.000 0.518 79 A N 0.336 123.249 122.820 0.155 0.000 2.612 79 A HA 0.718 5.022 4.320 -0.026 0.000 0.293 79 A C -0.438 177.203 177.584 0.095 0.000 1.075 79 A CA -0.167 51.950 52.037 0.132 0.000 0.680 79 A CB 0.861 19.959 19.000 0.163 0.000 1.279 79 A HN 1.233 nan 8.150 nan 0.000 0.411 80 D N 0.144 120.569 120.400 0.043 0.000 2.689 80 D HA 0.036 4.660 4.640 -0.026 0.000 0.237 80 D C 0.942 177.263 176.300 0.035 0.000 1.148 80 D CA 2.855 56.871 54.000 0.027 0.000 0.656 80 D CB -1.053 39.757 40.800 0.017 0.000 1.050 80 D HN 2.461 nan 8.370 nan 0.000 0.426 81 G N -0.680 108.139 108.800 0.031 0.000 2.333 81 G HA2 0.132 4.076 3.960 -0.026 0.000 0.296 81 G HA3 0.132 4.076 3.960 -0.026 0.000 0.296 81 G C 1.370 176.287 174.900 0.029 0.000 1.059 81 G CA 0.813 45.928 45.100 0.025 0.000 1.050 81 G HN 1.688 nan 8.290 nan 0.000 0.508 82 G N -0.719 108.102 108.800 0.035 0.000 2.196 82 G HA2 -0.371 3.573 3.960 -0.026 0.000 0.268 82 G HA3 -0.371 3.573 3.960 -0.026 0.000 0.268 82 G C 1.146 176.070 174.900 0.040 0.000 0.975 82 G CA 1.430 46.547 45.100 0.028 0.000 0.648 82 G HN 1.002 nan 8.290 nan 0.000 0.538 83 K N -0.464 119.974 120.400 0.062 0.000 2.486 83 K HA 0.078 4.382 4.320 -0.026 0.000 0.194 83 K C 0.612 177.287 176.600 0.125 0.000 1.033 83 K CA 0.667 56.998 56.287 0.073 0.000 1.004 83 K CB 0.170 32.710 32.500 0.067 0.000 0.798 83 K HN 0.643 nan 8.250 nan 0.000 0.495 84 H N -0.214 118.858 119.070 0.004 0.000 2.924 84 H HA 0.287 4.828 4.556 -0.025 0.000 0.333 84 H C -1.638 173.678 175.328 -0.020 0.000 0.979 84 H CA -0.692 55.356 56.048 -0.000 0.000 1.326 84 H CB 0.974 30.747 29.762 0.019 0.000 1.600 84 H HN -0.275 nan 8.280 nan 0.000 0.520 85 V N 3.944 123.636 119.914 -0.370 0.000 2.555 85 V HA 0.862 4.966 4.120 -0.026 0.000 0.302 85 V C -0.127 175.658 176.094 -0.514 0.000 1.038 85 V CA -0.228 61.873 62.300 -0.333 0.000 0.887 85 V CB 1.260 32.962 31.823 -0.202 0.000 0.991 85 V HN 0.983 nan 8.190 nan 0.000 0.434 86 A N 3.791 126.344 122.820 -0.446 0.000 2.498 86 A HA 0.919 5.223 4.320 -0.026 0.000 0.298 86 A C -1.873 175.451 177.584 -0.433 0.000 1.075 86 A CA -0.518 51.223 52.037 -0.493 0.000 0.714 86 A CB 1.527 20.312 19.000 -0.358 0.000 1.299 86 A HN 0.701 nan 8.150 nan 0.000 0.407 87 Y N 0.493 120.632 120.300 -0.270 0.000 2.361 87 Y HA 0.598 5.137 4.550 -0.020 0.000 0.337 87 Y C -0.209 175.670 175.900 -0.035 0.000 0.965 87 Y CA -0.492 57.591 58.100 -0.027 0.000 1.091 87 Y CB 1.959 40.446 38.460 0.046 0.000 1.182 87 Y HN 0.486 nan 8.280 nan 0.000 0.450 88 I N 6.066 126.804 120.570 0.282 0.000 2.390 88 I HA 0.419 4.573 4.170 -0.026 0.000 0.283 88 I C -0.566 175.761 176.117 0.351 0.000 1.016 88 I CA -0.674 60.814 61.300 0.312 0.000 1.151 88 I CB 0.888 39.033 38.000 0.242 0.000 1.293 88 I HN 0.527 nan 8.210 nan 0.000 0.458 89 I N 3.352 124.100 120.570 0.297 0.000 2.441 89 I HA 0.575 4.729 4.170 -0.026 0.000 0.295 89 I C -0.171 175.961 176.117 0.025 0.000 0.994 89 I CA -0.837 60.572 61.300 0.182 0.000 1.144 89 I CB 1.691 39.757 38.000 0.111 0.000 1.314 89 I HN 0.586 nan 8.210 nan 0.000 0.445 90 R N 3.612 124.016 120.500 -0.160 0.000 2.590 90 R HA 0.202 4.527 4.340 -0.026 0.000 0.274 90 R C 0.116 176.266 176.300 -0.250 0.000 1.061 90 R CA 0.035 55.790 56.100 -0.574 0.000 1.081 90 R CB 0.910 30.978 30.300 -0.387 0.000 0.984 90 R HN 0.871 nan 8.270 nan 0.000 0.448 91 S N 0.355 115.909 115.700 -0.244 0.000 2.617 91 S HA -0.002 4.453 4.470 -0.026 0.000 0.269 91 S C 1.142 175.722 174.600 -0.033 0.000 1.292 91 S CA -0.480 57.681 58.200 -0.066 0.000 1.010 91 S CB 0.793 63.988 63.200 -0.008 0.000 0.944 91 S HN 0.807 nan 8.310 nan 0.000 0.536 92 H N 2.373 121.438 119.070 -0.009 0.000 2.521 92 H HA 0.200 4.742 4.556 -0.025 0.000 0.286 92 H C 0.098 175.430 175.328 0.007 0.000 1.034 92 H CA 0.862 56.907 56.048 -0.005 0.000 1.278 92 H CB -0.382 29.377 29.762 -0.006 0.000 1.386 92 H HN 0.196 nan 8.280 nan 0.000 0.567 93 V N 2.403 122.057 119.914 -0.433 0.000 2.407 93 V HA 0.071 4.176 4.120 -0.026 0.000 0.278 93 V C 0.471 176.568 176.094 0.005 0.000 1.037 93 V CA -1.074 61.046 62.300 -0.299 0.000 0.900 93 V CB 1.090 32.631 31.823 -0.469 0.000 0.983 93 V HN 0.491 nan 8.190 nan 0.000 0.459 94 K N 4.457 124.901 120.400 0.073 0.000 2.550 94 K HA -0.086 4.219 4.320 -0.026 0.000 0.280 94 K C 0.210 176.957 176.600 0.245 0.000 0.987 94 K CA 0.549 56.917 56.287 0.135 0.000 1.048 94 K CB 0.049 32.608 32.500 0.097 0.000 0.879 94 K HN 0.792 nan 8.250 nan 0.000 0.491 95 D N 1.306 121.831 120.400 0.208 0.000 2.981 95 D HA -0.163 4.461 4.640 -0.026 0.000 0.223 95 D C -1.173 175.230 176.300 0.172 0.000 1.151 95 D CA 1.218 55.318 54.000 0.165 0.000 0.827 95 D CB -1.364 39.427 40.800 -0.015 0.000 1.101 95 D HN 0.660 nan 8.370 nan 0.000 0.426 96 H N -1.674 117.590 119.070 0.323 0.000 2.768 96 H HA 0.638 5.179 4.556 -0.025 0.000 0.371 96 H C -0.873 174.560 175.328 0.175 0.000 1.151 96 H CA -0.402 55.848 56.048 0.337 0.000 1.165 96 H CB 1.194 31.039 29.762 0.139 0.000 1.722 96 H HN -0.096 nan 8.280 nan 0.000 0.543 97 Y N 1.094 121.542 120.300 0.247 0.000 2.492 97 Y HA 0.378 4.913 4.550 -0.024 0.000 0.346 97 Y C -0.912 175.093 175.900 0.175 0.000 0.997 97 Y CA -0.963 57.205 58.100 0.113 0.000 1.025 97 Y CB 1.564 39.946 38.460 -0.130 0.000 1.263 97 Y HN 0.405 nan 8.280 nan 0.000 0.454 98 I N 3.938 124.686 120.570 0.296 0.000 2.336 98 I HA 0.213 4.368 4.170 -0.026 0.000 0.292 98 I C -0.742 175.597 176.117 0.369 0.000 0.991 98 I CA -0.887 60.607 61.300 0.323 0.000 1.227 98 I CB 0.672 38.807 38.000 0.225 0.000 1.366 98 I HN 0.447 nan 8.210 nan 0.000 0.466 99 F N 8.280 128.367 119.950 0.229 0.000 2.458 99 F HA 0.508 5.020 4.527 -0.024 0.000 0.336 99 F C -1.191 174.760 175.800 0.252 0.000 1.114 99 F CA -0.660 57.454 58.000 0.190 0.000 0.987 99 F CB 1.252 40.309 39.000 0.095 0.000 1.130 99 F HN 0.388 nan 8.300 nan 0.000 0.458 100 Y N 4.957 124.948 120.300 -0.514 0.000 2.462 100 Y HA 0.687 5.226 4.550 -0.019 0.000 0.346 100 Y C -1.199 174.369 175.900 -0.554 0.000 0.976 100 Y CA -0.821 57.083 58.100 -0.327 0.000 1.044 100 Y CB 1.834 40.211 38.460 -0.139 0.000 1.230 100 Y HN 0.687 nan 8.280 nan 0.000 0.455 101 S N 3.641 118.584 115.700 -1.262 0.000 2.547 101 S HA 0.665 5.119 4.470 -0.026 0.000 0.270 101 S C -1.793 172.324 174.600 -0.806 0.000 1.150 101 S CA -1.111 56.506 58.200 -0.971 0.000 0.850 101 S CB 2.182 65.047 63.200 -0.558 0.000 1.118 101 S HN 0.687 nan 8.310 nan 0.000 0.461 102 E N 0.073 119.933 120.200 -0.567 0.000 2.266 102 E HA 0.754 5.088 4.350 -0.026 0.000 0.268 102 E C -0.075 176.429 176.600 -0.160 0.000 0.879 102 E CA -1.147 55.095 56.400 -0.265 0.000 0.762 102 E CB 2.191 31.811 29.700 -0.133 0.000 1.199 102 E HN 1.003 nan 8.360 nan 0.000 0.422 103 G N 1.241 110.048 108.800 0.012 0.000 2.490 103 G HA2 0.224 4.169 3.960 -0.026 0.000 0.308 103 G HA3 0.224 4.169 3.960 -0.026 0.000 0.308 103 G C -1.581 173.393 174.900 0.122 0.000 1.286 103 G CA -0.634 44.548 45.100 0.137 0.000 0.825 103 G HN 0.443 nan 8.290 nan 0.000 0.479 104 E N -0.831 119.453 120.200 0.139 0.000 2.207 104 E HA 0.735 5.069 4.350 -0.026 0.000 0.270 104 E C -1.512 175.189 176.600 0.168 0.000 0.927 104 E CA -0.586 55.892 56.400 0.129 0.000 0.799 104 E CB 1.981 31.738 29.700 0.096 0.000 1.172 104 E HN 0.373 nan 8.360 nan 0.000 0.404 109 P HA 0.149 nan 4.420 nan 0.000 0.276 109 P C -0.438 176.829 177.300 -0.055 0.000 1.264 109 P CA -0.264 62.837 63.100 0.002 0.000 0.769 109 P CB 1.002 32.700 31.700 -0.003 0.000 0.840 110 V N 5.614 125.522 119.914 -0.009 0.000 2.715 110 V HA 0.743 4.848 4.120 -0.026 0.000 0.310 110 V C -0.304 175.793 176.094 0.004 0.000 1.054 110 V CA -0.807 61.477 62.300 -0.026 0.000 0.928 110 V CB 1.964 33.822 31.823 0.057 0.000 1.007 110 V HN 0.756 nan 8.190 nan 0.000 0.437 111 R N 4.093 124.595 120.500 0.003 0.000 2.643 111 R HA 0.885 5.209 4.340 -0.026 0.000 0.269 111 R C -0.735 175.603 176.300 0.063 0.000 1.037 111 R CA -0.359 55.733 56.100 -0.013 0.000 0.894 111 R CB 1.959 32.281 30.300 0.037 0.000 1.238 111 R HN 1.141 nan 8.270 nan 0.000 0.459 112 G N 0.833 109.668 108.800 0.059 0.000 2.576 112 G HA2 0.490 4.434 3.960 -0.026 0.000 0.290 112 G HA3 0.490 4.434 3.960 -0.026 0.000 0.290 112 G C -1.861 173.201 174.900 0.269 0.000 1.442 112 G CA -0.652 44.557 45.100 0.181 0.000 0.792 112 G HN 0.378 nan 8.290 nan 0.000 0.491 113 V N 0.592 120.697 119.914 0.319 0.000 2.555 113 V HA 0.638 4.743 4.120 -0.026 0.000 0.302 113 V C -0.257 176.171 176.094 0.556 0.000 1.038 113 V CA -0.684 61.843 62.300 0.379 0.000 0.887 113 V CB 1.736 33.644 31.823 0.142 0.000 0.991 113 V HN 0.705 nan 8.190 nan 0.000 0.434 114 K N 3.648 124.395 120.400 0.578 0.000 2.371 114 K HA 0.669 4.974 4.320 -0.026 0.000 0.251 114 K C -1.561 175.293 176.600 0.424 0.000 0.934 114 K CA -0.920 55.651 56.287 0.473 0.000 0.798 114 K CB 2.720 35.423 32.500 0.339 0.000 1.204 114 K HN 0.420 nan 8.250 nan 0.000 0.427 115 L N 3.321 124.645 121.223 0.168 0.000 2.296 115 L HA 0.502 4.826 4.340 -0.026 0.000 0.286 115 L C -0.991 175.970 176.870 0.153 0.000 1.023 115 L CA -0.561 54.370 54.840 0.152 0.000 0.812 115 L CB 1.630 43.621 42.059 -0.114 0.000 1.223 115 L HN 0.477 nan 8.230 nan 0.000 0.421 116 V N 2.115 122.170 119.914 0.235 0.000 2.823 116 V HA 1.100 5.204 4.120 -0.026 0.000 0.312 116 V C -0.229 176.103 176.094 0.398 0.000 1.072 116 V CA 0.123 62.575 62.300 0.253 0.000 0.937 116 V CB 1.269 33.152 31.823 0.101 0.000 1.013 116 V HN 0.995 nan 8.190 nan 0.000 0.430 117 G N 2.724 111.767 108.800 0.404 0.000 2.690 117 G HA2 0.510 4.455 3.960 -0.026 0.000 0.291 117 G HA3 0.510 4.455 3.960 -0.026 0.000 0.291 117 G C -0.129 174.805 174.900 0.057 0.000 1.403 117 G CA -0.874 44.272 45.100 0.076 0.000 0.864 117 G HN 0.614 nan 8.290 nan 0.000 0.480 118 R N -0.445 119.831 120.500 -0.373 0.000 2.148 118 R HA 0.008 4.333 4.340 -0.026 0.000 0.227 118 R C -0.076 176.194 176.300 -0.051 0.000 1.103 118 R CA 0.724 56.556 56.100 -0.448 0.000 0.983 118 R CB -0.006 29.972 30.300 -0.537 0.000 0.874 118 R HN 0.562 nan 8.270 nan 0.000 0.451 119 D N 0.272 120.612 120.400 -0.099 0.000 2.308 119 D HA 0.148 4.772 4.640 -0.026 0.000 0.242 119 D C -1.647 174.494 176.300 -0.265 0.000 1.059 119 D CA -2.482 51.419 54.000 -0.164 0.000 0.830 119 D CB 1.888 42.623 40.800 -0.108 0.000 1.161 119 D HN -0.168 nan 8.370 nan 0.000 0.494 120 P HA -0.165 nan 4.420 nan 0.000 0.219 120 P C 0.223 177.378 177.300 -0.241 0.000 1.146 120 P CA 0.545 63.267 63.100 -0.631 0.000 0.808 120 P CB 0.229 31.339 31.700 -0.984 0.000 0.779 121 K N 1.741 122.030 120.400 -0.184 0.000 2.485 121 K HA 0.011 4.315 4.320 -0.026 0.000 0.277 121 K C 0.401 176.986 176.600 -0.024 0.000 0.990 121 K CA 0.023 56.257 56.287 -0.088 0.000 0.994 121 K CB -0.420 32.038 32.500 -0.070 0.000 0.906 121 K HN -0.095 nan 8.250 nan 0.000 0.488 122 N N 3.413 122.102 118.700 -0.019 0.000 2.447 122 N HA -0.076 4.648 4.740 -0.026 0.000 0.263 122 N C -0.799 174.713 175.510 0.003 0.000 1.226 122 N CA 0.317 53.365 53.050 -0.003 0.000 0.906 122 N CB 0.229 38.709 38.487 -0.012 0.000 1.060 122 N HN 0.492 nan 8.380 nan 0.000 0.468 123 N N 3.964 122.666 118.700 0.003 0.000 2.524 123 N HA 0.167 4.891 4.740 -0.026 0.000 0.261 123 N C 1.029 176.498 175.510 -0.069 0.000 0.998 123 N CA -0.364 52.662 53.050 -0.040 0.000 0.915 123 N CB 0.808 39.238 38.487 -0.095 0.000 1.187 123 N HN 0.422 nan 8.380 nan 0.000 0.507 124 L N 1.744 122.944 121.223 -0.038 0.000 2.191 124 L HA -0.075 4.249 4.340 -0.026 0.000 0.212 124 L C 2.066 178.921 176.870 -0.024 0.000 1.103 124 L CA 0.964 55.792 54.840 -0.020 0.000 0.769 124 L CB -0.056 42.002 42.059 -0.001 0.000 0.908 124 L HN 0.608 nan 8.230 nan 0.000 0.438 125 E N 0.484 120.652 120.200 -0.053 0.000 2.152 125 E HA -0.174 4.160 4.350 -0.026 0.000 0.192 125 E C 2.238 178.761 176.600 -0.129 0.000 0.983 125 E CA 0.984 57.355 56.400 -0.048 0.000 0.818 125 E CB 0.126 29.793 29.700 -0.055 0.000 0.758 125 E HN 0.468 nan 8.360 nan 0.000 0.467 126 A N 0.760 123.439 122.820 -0.234 0.000 1.930 126 A HA -0.102 4.203 4.320 -0.026 0.000 0.215 126 A C 2.036 179.586 177.584 -0.056 0.000 1.176 126 A CA 0.631 52.489 52.037 -0.298 0.000 0.632 126 A CB -0.418 18.160 19.000 -0.702 0.000 0.819 126 A HN 0.314 nan 8.150 nan 0.000 0.445 127 L N 0.237 121.449 121.223 -0.018 0.000 2.083 127 L HA -0.134 4.191 4.340 -0.026 0.000 0.209 127 L C 2.224 179.207 176.870 0.188 0.000 1.083 127 L CA 2.531 57.429 54.840 0.097 0.000 0.752 127 L CB -0.505 41.582 42.059 0.046 0.000 0.899 127 L HN 0.614 nan 8.230 nan 0.000 0.433 128 E N -1.039 119.221 120.200 0.100 0.000 2.106 128 E HA -0.271 4.064 4.350 -0.026 0.000 0.192 128 E C 1.753 178.416 176.600 0.104 0.000 0.984 128 E CA 1.352 57.810 56.400 0.096 0.000 0.806 128 E CB -0.045 29.700 29.700 0.075 0.000 0.750 128 E HN 0.568 nan 8.360 nan 0.000 0.458 129 D N -0.657 119.806 120.400 0.105 0.000 2.117 129 D HA -0.166 4.458 4.640 -0.026 0.000 0.198 129 D C 1.639 178.012 176.300 0.121 0.000 0.982 129 D CA 0.907 54.973 54.000 0.111 0.000 0.828 129 D CB -0.211 40.624 40.800 0.059 0.000 0.967 129 D HN 0.263 nan 8.370 nan 0.000 0.464 130 F N 1.429 121.391 119.950 0.020 0.000 2.134 130 F HA -0.102 4.413 4.527 -0.021 0.000 0.299 130 F C 2.114 177.935 175.800 0.034 0.000 1.097 130 F CA 1.757 59.783 58.000 0.043 0.000 1.264 130 F CB -0.346 38.689 39.000 0.059 0.000 1.001 130 F HN -0.032 nan 8.300 nan 0.000 0.479 131 E N 0.509 120.687 120.200 -0.037 0.000 2.110 131 E HA -0.274 4.060 4.350 -0.026 0.000 0.193 131 E C 2.307 178.811 176.600 -0.159 0.000 0.988 131 E CA 1.310 57.622 56.400 -0.146 0.000 0.804 131 E CB -0.294 29.433 29.700 0.044 0.000 0.745 131 E HN 0.525 nan 8.360 nan 0.000 0.458 132 K N 0.001 120.350 120.400 -0.085 0.000 2.097 132 K HA -0.104 4.201 4.320 -0.026 0.000 0.205 132 K C 2.007 178.531 176.600 -0.127 0.000 1.050 132 K CA 1.054 57.296 56.287 -0.076 0.000 0.938 132 K CB -0.133 32.354 32.500 -0.021 0.000 0.718 132 K HN 0.165 nan 8.250 nan 0.000 0.442 133 A N 1.099 123.825 122.820 -0.156 0.000 1.898 133 A HA -0.042 4.262 4.320 -0.026 0.000 0.216 133 A C 2.325 179.749 177.584 -0.266 0.000 1.181 133 A CA 1.637 53.562 52.037 -0.186 0.000 0.620 133 A CB -0.741 18.179 19.000 -0.133 0.000 0.819 133 A HN 0.458 nan 8.150 nan 0.000 0.442 134 A N -0.372 122.229 122.820 -0.365 0.000 1.940 134 A HA 0.085 4.389 4.320 -0.026 0.000 0.219 134 A C 2.382 179.832 177.584 -0.223 0.000 1.176 134 A CA 1.994 53.829 52.037 -0.336 0.000 0.631 134 A CB -1.348 17.386 19.000 -0.443 0.000 0.814 134 A HN 0.710 nan 8.150 nan 0.000 0.446 135 G N -0.617 108.069 108.800 -0.190 0.000 2.418 135 G HA2 0.027 3.972 3.960 -0.026 0.000 0.217 135 G HA3 0.027 3.972 3.960 -0.026 0.000 0.217 135 G C 1.729 176.541 174.900 -0.146 0.000 1.158 135 G CA 1.330 46.348 45.100 -0.137 0.000 0.771 135 G HN 0.814 nan 8.290 nan 0.000 0.545 136 A N 0.438 123.156 122.820 -0.169 0.000 1.972 136 A HA 0.030 4.334 4.320 -0.026 0.000 0.219 136 A C 2.328 179.769 177.584 -0.238 0.000 1.169 136 A CA 1.114 53.041 52.037 -0.182 0.000 0.635 136 A CB -0.177 18.712 19.000 -0.184 0.000 0.810 136 A HN 0.213 nan 8.150 nan 0.000 0.446 137 R N -1.056 119.265 120.500 -0.299 0.000 2.310 137 R HA 0.123 4.448 4.340 -0.026 0.000 0.202 137 R C 1.159 177.324 176.300 -0.225 0.000 0.933 137 R CA 0.665 56.531 56.100 -0.390 0.000 1.054 137 R CB -0.729 29.219 30.300 -0.587 0.000 0.985 137 R HN 0.833 nan 8.270 nan 0.000 0.489 138 G N 1.276 109.980 108.800 -0.160 0.000 2.160 138 G HA2 -0.233 3.711 3.960 -0.026 0.000 0.244 138 G HA3 -0.233 3.711 3.960 -0.026 0.000 0.244 138 G C 0.335 175.192 174.900 -0.072 0.000 1.022 138 G CA 0.084 45.123 45.100 -0.101 0.000 0.741 138 G HN 0.364 nan 8.290 nan 0.000 0.508 139 L N 0.872 122.045 121.223 -0.083 0.000 3.122 139 L HA 0.203 4.527 4.340 -0.026 0.000 0.274 139 L C 2.337 179.173 176.870 -0.056 0.000 1.222 139 L CA 0.631 55.442 54.840 -0.050 0.000 1.028 139 L CB 0.450 42.492 42.059 -0.028 0.000 1.386 139 L HN 0.362 nan 8.230 nan 0.000 0.578 140 S N -1.301 114.358 115.700 -0.068 0.000 2.440 140 S HA -0.172 4.282 4.470 -0.026 0.000 0.238 140 S C 1.813 176.397 174.600 -0.027 0.000 1.010 140 S CA 1.606 59.771 58.200 -0.059 0.000 0.972 140 S CB -0.597 62.567 63.200 -0.061 0.000 0.774 140 S HN 0.557 nan 8.310 nan 0.000 0.501 141 T N -1.415 113.129 114.554 -0.017 0.000 3.086 141 T HA 0.222 4.556 4.350 -0.026 0.000 0.250 141 T C 0.409 175.115 174.700 0.010 0.000 1.074 141 T CA -0.392 61.706 62.100 -0.003 0.000 0.988 141 T CB -0.168 68.697 68.868 -0.004 0.000 0.988 141 T HN 0.237 nan 8.240 nan 0.000 0.530 142 E N 2.368 122.576 120.200 0.013 0.000 2.408 142 E HA 0.287 4.622 4.350 -0.026 0.000 0.259 142 E C 0.065 176.696 176.600 0.051 0.000 1.110 142 E CA -0.043 56.376 56.400 0.031 0.000 0.929 142 E CB 0.684 30.407 29.700 0.038 0.000 0.971 142 E HN 0.247 nan 8.360 nan 0.000 0.438 143 S N 0.528 116.265 115.700 0.061 0.000 2.584 143 S HA 0.257 4.711 4.470 -0.026 0.000 0.270 143 S C 0.516 175.183 174.600 0.111 0.000 1.346 143 S CA -0.249 57.995 58.200 0.074 0.000 1.018 143 S CB 0.285 63.524 63.200 0.066 0.000 0.899 143 S HN 0.259 nan 8.310 nan 0.000 0.542 144 I N 2.208 122.850 120.570 0.121 0.000 2.465 144 I HA 0.408 4.562 4.170 -0.026 0.000 0.291 144 I C -1.087 175.095 176.117 0.108 0.000 1.014 144 I CA -0.710 60.692 61.300 0.171 0.000 1.093 144 I CB 1.710 39.845 38.000 0.224 0.000 1.267 144 I HN 0.318 nan 8.210 nan 0.000 0.431 145 L N 7.861 129.140 121.223 0.093 0.000 2.325 145 L HA 0.563 4.887 4.340 -0.026 0.000 0.281 145 L C -0.880 175.996 176.870 0.010 0.000 1.004 145 L CA -0.062 54.809 54.840 0.051 0.000 0.823 145 L CB 1.368 43.461 42.059 0.057 0.000 1.236 145 L HN 0.439 nan 8.230 nan 0.000 0.415 146 I N 8.096 128.665 120.570 -0.001 0.000 2.316 146 I HA 0.276 4.430 4.170 -0.026 0.000 0.286 146 I C -1.729 174.385 176.117 -0.004 0.000 1.107 146 I CA -1.642 59.643 61.300 -0.025 0.000 1.219 146 I CB 0.731 38.717 38.000 -0.024 0.000 1.455 146 I HN 0.533 nan 8.210 nan 0.000 0.498 147 P HA -0.043 nan 4.420 nan 0.000 0.266 147 P C -0.288 177.022 177.300 0.017 0.000 1.193 147 P CA -0.255 62.855 63.100 0.016 0.000 0.770 147 P CB 0.753 32.468 31.700 0.025 0.000 0.836 148 R N 2.466 122.977 120.500 0.018 0.000 2.442 148 R HA 0.063 4.387 4.340 -0.026 0.000 0.291 148 R C 0.036 176.351 176.300 0.026 0.000 1.069 148 R CA -0.198 55.911 56.100 0.015 0.000 1.022 148 R CB 0.315 30.623 30.300 0.014 0.000 0.976 148 R HN 0.437 nan 8.270 nan 0.000 0.443 149 Q N 1.842 121.656 119.800 0.024 0.000 2.241 149 Q HA 0.266 4.591 4.340 -0.026 0.000 0.254 149 Q C -0.870 175.155 176.000 0.041 0.000 0.917 149 Q CA -0.205 55.627 55.803 0.049 0.000 0.919 149 Q CB 2.117 30.877 28.738 0.037 0.000 1.237 149 Q HN 0.581 nan 8.270 nan 0.000 0.434 150 S N 0.656 116.390 115.700 0.057 0.000 2.549 150 S HA 0.226 4.681 4.470 -0.026 0.000 0.280 150 S C 0.389 175.021 174.600 0.053 0.000 1.109 150 S CA -0.434 57.791 58.200 0.041 0.000 0.905 150 S CB 1.473 64.689 63.200 0.027 0.000 1.081 150 S HN 0.587 nan 8.310 nan 0.000 0.477 151 E N 1.214 121.439 120.200 0.041 0.000 2.216 151 E HA 0.088 4.423 4.350 -0.026 0.000 0.192 151 E C 0.814 177.426 176.600 0.021 0.000 0.988 151 E CA 1.052 57.476 56.400 0.040 0.000 0.834 151 E CB 0.307 30.026 29.700 0.031 0.000 0.772 151 E HN 0.751 nan 8.360 nan 0.000 0.479 152 T N -4.061 110.502 114.554 0.015 0.000 2.812 152 T HA 0.455 4.789 4.350 -0.026 0.000 0.294 152 T C -0.942 173.761 174.700 0.005 0.000 1.159 152 T CA -0.933 61.170 62.100 0.006 0.000 1.008 152 T CB 1.232 70.101 68.868 0.002 0.000 1.289 152 T HN -0.034 nan 8.240 nan 0.000 0.514 153 c N 1.631 120.231 118.600 -0.000 0.000 2.345 153 c HA 0.855 5.409 4.570 -0.026 0.000 0.323 153 c C 0.224 174.313 174.090 -0.002 0.000 1.276 153 c CA 0.008 56.337 56.329 -0.001 0.000 1.543 153 c CB 0.062 42.569 42.510 -0.004 0.000 2.211 153 c HN 0.979 nan 8.230 nan 0.000 0.493 154 S N 0.000 115.700 115.700 -0.000 0.000 2.498 154 S HA 0.000 4.454 4.470 -0.026 0.000 0.327 154 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 154 S CB 0.000 63.200 63.200 0.000 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517