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_A DATA FIRST_RESID 13 DATA SEQUENCE VSGTWYLKAM TVDREFPEMN LESVTPMTLT TLEGGNLEAK VTMLISGRcQ DATA SEQUENCE EVKAVLEKTD EPGKYTADGG KHVAYIIRSH VKDHYIFYSE GELHGKPVRG DATA SEQUENCE VKLVGRDPKN NLEALEDFEK AAGARGLSTE SILIPRQSET cSP 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 0.000 176.275 176.094 0.302 0.000 1.182 13 V CA 0.000 62.449 62.300 0.248 0.000 1.235 13 V CB 0.000 31.793 31.823 -0.051 0.000 1.184 14 S N 0.812 116.595 115.700 0.139 0.000 2.562 14 S HA 0.580 5.050 4.470 -0.000 0.000 0.281 14 S C 0.659 175.307 174.600 0.080 0.000 1.333 14 S CA 1.466 59.723 58.200 0.095 0.000 1.052 14 S CB 0.963 64.191 63.200 0.045 0.000 0.884 14 S HN 1.469 nan 8.310 nan 0.000 0.506 15 G N 2.810 111.643 108.800 0.054 0.000 2.265 15 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.246 15 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.246 15 G C -0.723 174.138 174.900 -0.064 0.000 1.299 15 G CA -0.486 44.588 45.100 -0.042 0.000 1.117 15 G HN 0.759 nan 8.290 nan 0.000 0.485 16 T N 0.745 115.155 114.554 -0.239 0.000 2.845 16 T HA 0.597 4.947 4.350 -0.000 0.000 0.288 16 T C -0.862 173.483 174.700 -0.591 0.000 0.980 16 T CA 0.542 62.448 62.100 -0.324 0.000 1.071 16 T CB 0.708 69.380 68.868 -0.326 0.000 0.941 16 T HN 0.476 nan 8.240 nan 0.000 0.487 17 W N 1.244 122.303 121.300 -0.401 0.000 3.032 17 W HA 0.614 5.274 4.660 -0.001 0.000 0.341 17 W C -1.402 174.782 176.519 -0.559 0.000 1.202 17 W CA -0.960 56.179 57.345 -0.343 0.000 1.132 17 W CB 1.350 30.684 29.460 -0.210 0.000 1.465 17 W HN 0.525 nan 8.180 nan 0.000 0.576 18 Y N 1.639 122.061 120.300 0.203 0.000 2.425 18 Y HA 0.472 5.022 4.550 0.000 0.000 0.344 18 Y C -0.303 175.646 175.900 0.083 0.000 0.969 18 Y CA -1.243 56.911 58.100 0.090 0.000 1.052 18 Y CB 1.452 39.935 38.460 0.040 0.000 1.215 18 Y HN 0.080 nan 8.280 nan 0.000 0.451 19 L N 4.748 126.064 121.223 0.155 0.000 2.342 19 L HA 0.306 4.646 4.340 -0.000 0.000 0.285 19 L C 0.440 177.359 176.870 0.082 0.000 1.095 19 L CA 0.257 55.142 54.840 0.075 0.000 0.843 19 L CB 0.102 42.169 42.059 0.014 0.000 1.201 19 L HN 0.659 nan 8.230 nan 0.000 0.445 20 K N 4.221 124.661 120.400 0.066 0.000 2.334 20 K HA 0.476 4.796 4.320 -0.000 0.000 0.195 20 K C 0.192 176.727 176.600 -0.108 0.000 1.045 20 K CA 0.587 56.884 56.287 0.017 0.000 1.004 20 K CB 0.532 33.077 32.500 0.075 0.000 0.837 20 K HN 0.629 nan 8.250 nan 0.000 0.510 21 A N 1.607 124.296 122.820 -0.217 0.000 2.608 21 A HA 0.705 5.024 4.320 -0.000 0.000 0.292 21 A C -1.463 175.914 177.584 -0.346 0.000 1.066 21 A CA -0.940 50.843 52.037 -0.423 0.000 0.676 21 A CB 1.341 19.801 19.000 -0.900 0.000 1.277 21 A HN 0.202 nan 8.150 nan 0.000 0.413 22 M N -0.263 119.271 119.600 -0.110 0.000 2.490 22 M HA 0.612 5.092 4.480 -0.000 0.000 0.286 22 M C -0.511 175.995 176.300 0.344 0.000 1.185 22 M CA -0.303 55.140 55.300 0.239 0.000 0.912 22 M CB 1.631 34.317 32.600 0.144 0.000 1.744 22 M HN 0.996 nan 8.290 nan 0.000 0.494 23 T N 0.321 115.123 114.554 0.413 0.000 2.907 23 T HA 0.597 4.947 4.350 -0.000 0.000 0.298 23 T C -0.134 174.677 174.700 0.185 0.000 1.017 23 T CA -0.625 61.637 62.100 0.271 0.000 1.118 23 T CB 1.155 70.143 68.868 0.200 0.000 0.948 23 T HN 0.545 nan 8.240 nan 0.000 0.531 24 V N 3.374 123.374 119.914 0.143 0.000 2.394 24 V HA 0.289 4.409 4.120 -0.000 0.000 0.282 24 V C 0.457 176.619 176.094 0.114 0.000 1.031 24 V CA -0.880 61.491 62.300 0.118 0.000 0.881 24 V CB 1.354 33.235 31.823 0.096 0.000 0.982 24 V HN 0.994 nan 8.190 nan 0.000 0.451 25 D N 3.657 124.134 120.400 0.128 0.000 2.308 25 D HA 0.170 4.810 4.640 -0.000 0.000 0.251 25 D C 0.965 177.336 176.300 0.118 0.000 1.127 25 D CA -0.293 53.789 54.000 0.138 0.000 0.876 25 D CB 1.252 42.169 40.800 0.195 0.000 1.176 25 D HN 0.396 nan 8.370 nan 0.000 0.446 26 R N 1.893 122.437 120.500 0.074 0.000 2.276 26 R HA -0.016 4.324 4.340 -0.000 0.000 0.203 26 R C 1.495 177.782 176.300 -0.021 0.000 1.017 26 R CA 0.496 56.615 56.100 0.033 0.000 1.010 26 R CB 0.326 30.636 30.300 0.017 0.000 0.900 26 R HN 0.472 nan 8.270 nan 0.000 0.469 27 E N -0.388 119.783 120.200 -0.048 0.000 2.347 27 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 27 E C -0.239 175.944 176.600 -0.694 0.000 1.008 27 E CA 0.899 57.099 56.400 -0.333 0.000 0.852 27 E CB 0.256 29.738 29.700 -0.364 0.000 0.783 27 E HN 0.277 nan 8.360 nan 0.000 0.505 28 F N -0.357 119.600 119.950 0.010 0.000 2.564 28 F HA 0.280 4.807 4.527 0.000 0.000 0.329 28 F C -1.902 173.905 175.800 0.013 0.000 1.458 28 F CA -1.796 56.208 58.000 0.006 0.000 1.117 28 F CB 1.574 40.561 39.000 -0.022 0.000 1.383 28 F HN -0.131 nan 8.300 nan 0.000 0.571 29 P HA -0.177 nan 4.420 nan 0.000 0.228 29 P C 1.472 178.825 177.300 0.089 0.000 1.151 29 P CA 1.050 64.198 63.100 0.079 0.000 0.770 29 P CB 0.163 31.885 31.700 0.037 0.000 0.786 30 E N -0.732 119.539 120.200 0.118 0.000 2.358 30 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 30 E C 0.485 177.151 176.600 0.109 0.000 1.010 30 E CA 0.644 57.109 56.400 0.110 0.000 0.856 30 E CB -0.439 29.341 29.700 0.134 0.000 0.795 30 E HN 0.305 nan 8.360 nan 0.000 0.504 31 M N 2.088 121.765 119.600 0.128 0.000 2.055 31 M HA 0.252 4.732 4.480 -0.000 0.000 0.346 31 M C -0.418 175.919 176.300 0.062 0.000 1.074 31 M CA -0.138 55.209 55.300 0.078 0.000 1.009 31 M CB 0.883 33.507 32.600 0.040 0.000 1.423 31 M HN -0.054 nan 8.290 nan 0.000 0.410 32 N N 3.725 122.453 118.700 0.046 0.000 2.424 32 N HA 0.357 5.096 4.740 -0.000 0.000 0.271 32 N C -1.326 174.200 175.510 0.027 0.000 0.985 32 N CA -0.479 52.594 53.050 0.040 0.000 0.921 32 N CB 1.553 40.063 38.487 0.038 0.000 1.149 32 N HN 0.690 nan 8.380 nan 0.000 0.492 33 L N 4.125 125.363 121.223 0.025 0.000 2.342 33 L HA 0.140 4.480 4.340 -0.000 0.000 0.285 33 L C 0.919 177.799 176.870 0.017 0.000 1.095 33 L CA 0.130 54.980 54.840 0.016 0.000 0.843 33 L CB 0.501 42.570 42.059 0.015 0.000 1.201 33 L HN 0.763 nan 8.230 nan 0.000 0.445 34 E N 1.801 122.010 120.200 0.014 0.000 2.102 34 E HA 0.003 4.353 4.350 -0.000 0.000 0.190 34 E C 0.097 176.704 176.600 0.011 0.000 0.971 34 E CA 0.465 56.873 56.400 0.013 0.000 0.821 34 E CB 0.400 30.108 29.700 0.012 0.000 0.777 34 E HN 0.700 nan 8.360 nan 0.000 0.460 35 S N -0.763 114.943 115.700 0.010 0.000 2.588 35 S HA 0.598 5.068 4.470 -0.000 0.000 0.269 35 S C -1.155 173.451 174.600 0.010 0.000 1.157 35 S CA -1.011 57.196 58.200 0.011 0.000 0.824 35 S CB 2.359 65.566 63.200 0.011 0.000 1.126 35 S HN -0.028 nan 8.310 nan 0.000 0.464 36 V N 1.703 121.627 119.914 0.017 0.000 2.888 36 V HA 0.785 4.905 4.120 -0.000 0.000 0.309 36 V C -0.013 176.099 176.094 0.029 0.000 1.114 36 V CA 0.149 62.458 62.300 0.015 0.000 0.940 36 V CB 2.269 34.101 31.823 0.016 0.000 1.021 36 V HN 1.436 nan 8.190 nan 0.000 0.426 37 T N 4.286 118.847 114.554 0.011 0.000 2.862 37 T HA 0.665 5.015 4.350 -0.000 0.000 0.276 37 T C -2.674 172.024 174.700 -0.004 0.000 0.974 37 T CA -1.827 60.281 62.100 0.013 0.000 0.966 37 T CB 1.391 70.252 68.868 -0.011 0.000 1.072 37 T HN 0.498 nan 8.240 nan 0.000 0.538 38 P HA 0.188 nan 4.420 nan 0.000 0.270 38 P C -0.640 176.547 177.300 -0.188 0.000 1.223 38 P CA -0.438 62.540 63.100 -0.202 0.000 0.785 38 P CB 0.333 31.891 31.700 -0.237 0.000 0.923 39 M N 1.242 120.696 119.600 -0.244 0.000 2.268 39 M HA 0.311 4.791 4.480 -0.000 0.000 0.344 39 M C -1.026 175.210 176.300 -0.106 0.000 1.106 39 M CA -0.085 55.131 55.300 -0.139 0.000 1.010 39 M CB 1.037 33.575 32.600 -0.103 0.000 1.649 39 M HN 0.166 nan 8.290 nan 0.000 0.443 40 T N 5.606 120.109 114.554 -0.084 0.000 2.758 40 T HA 0.519 4.869 4.350 -0.000 0.000 0.285 40 T C -0.898 173.780 174.700 -0.037 0.000 0.981 40 T CA -0.453 61.614 62.100 -0.055 0.000 0.965 40 T CB 0.766 69.596 68.868 -0.064 0.000 0.927 40 T HN 0.496 nan 8.240 nan 0.000 0.448 41 L N 4.037 125.271 121.223 0.019 0.000 2.280 41 L HA 0.515 4.855 4.340 -0.000 0.000 0.287 41 L C 0.468 177.332 176.870 -0.010 0.000 1.023 41 L CA -0.155 54.678 54.840 -0.013 0.000 0.819 41 L CB 1.571 43.639 42.059 0.015 0.000 1.212 41 L HN 0.688 nan 8.230 nan 0.000 0.420 42 T N 1.042 115.572 114.554 -0.039 0.000 2.792 42 T HA 0.440 4.790 4.350 -0.000 0.000 0.280 42 T C -0.046 174.636 174.700 -0.032 0.000 0.990 42 T CA -0.480 61.603 62.100 -0.027 0.000 0.960 42 T CB 0.682 69.533 68.868 -0.029 0.000 0.939 42 T HN 0.511 nan 8.240 nan 0.000 0.439 43 T N 6.599 121.143 114.554 -0.016 0.000 2.752 43 T HA 0.328 4.678 4.350 -0.000 0.000 0.295 43 T C 0.463 175.160 174.700 -0.005 0.000 0.923 43 T CA -0.338 61.756 62.100 -0.010 0.000 1.112 43 T CB -0.164 68.708 68.868 0.006 0.000 0.884 43 T HN 0.509 nan 8.240 nan 0.000 0.525 44 L N 2.420 123.641 121.223 -0.004 0.000 2.418 44 L HA 0.388 4.728 4.340 -0.000 0.000 0.265 44 L C 0.903 177.779 176.870 0.009 0.000 1.143 44 L CA -0.951 53.889 54.840 0.000 0.000 0.809 44 L CB 0.400 42.459 42.059 -0.000 0.000 1.124 44 L HN 0.497 nan 8.230 nan 0.000 0.456 45 E N 1.030 121.234 120.200 0.007 0.000 2.366 45 E HA 0.317 4.667 4.350 -0.000 0.000 0.266 45 E C 0.657 177.264 176.600 0.013 0.000 1.015 45 E CA 0.982 57.388 56.400 0.009 0.000 0.906 45 E CB 0.505 30.209 29.700 0.006 0.000 0.979 45 E HN 0.682 nan 8.360 nan 0.000 0.443 46 G N 2.735 111.545 108.800 0.016 0.000 2.211 46 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.201 46 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.201 46 G C 0.901 175.817 174.900 0.027 0.000 0.997 46 G CA 0.172 45.282 45.100 0.018 0.000 0.652 46 G HN 1.578 nan 8.290 nan 0.000 0.500 47 G N -0.624 108.198 108.800 0.037 0.000 2.176 47 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.232 47 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.232 47 G C 0.150 175.113 174.900 0.104 0.000 0.986 47 G CA 0.623 45.760 45.100 0.060 0.000 0.643 47 G HN 0.934 nan 8.290 nan 0.000 0.522 48 N N -0.367 118.382 118.700 0.081 0.000 2.381 48 N HA 0.642 5.381 4.740 -0.000 0.000 0.254 48 N C -0.239 175.294 175.510 0.039 0.000 1.264 48 N CA -0.008 53.101 53.050 0.098 0.000 0.942 48 N CB 0.701 39.224 38.487 0.059 0.000 1.190 48 N HN 0.211 nan 8.380 nan 0.000 0.495 49 L N 0.450 121.660 121.223 -0.021 0.000 2.381 49 L HA 0.400 4.740 4.340 -0.000 0.000 0.268 49 L C -0.338 176.466 176.870 -0.109 0.000 0.997 49 L CA -0.525 54.250 54.840 -0.108 0.000 0.818 49 L CB 2.074 43.981 42.059 -0.254 0.000 1.310 49 L HN 0.527 nan 8.230 nan 0.000 0.416 50 E N 2.014 122.153 120.200 -0.102 0.000 2.165 50 E HA 0.677 5.027 4.350 -0.000 0.000 0.266 50 E C -1.404 175.123 176.600 -0.122 0.000 0.889 50 E CA -0.682 55.660 56.400 -0.096 0.000 0.756 50 E CB 1.871 31.531 29.700 -0.065 0.000 1.131 50 E HN 0.667 nan 8.360 nan 0.000 0.411 51 A N 5.031 127.762 122.820 -0.149 0.000 2.303 51 A HA 0.528 4.848 4.320 -0.000 0.000 0.320 51 A C -0.764 176.734 177.584 -0.143 0.000 1.192 51 A CA -0.660 51.272 52.037 -0.174 0.000 0.821 51 A CB 0.874 19.720 19.000 -0.256 0.000 1.188 51 A HN 0.582 nan 8.150 nan 0.000 0.492 52 K N 1.161 121.489 120.400 -0.121 0.000 2.397 52 K HA 0.682 5.002 4.320 -0.000 0.000 0.253 52 K C -1.738 174.801 176.600 -0.101 0.000 0.932 52 K CA -0.540 55.687 56.287 -0.100 0.000 0.795 52 K CB 2.411 34.865 32.500 -0.077 0.000 1.159 52 K HN 0.537 nan 8.250 nan 0.000 0.424 53 V N 1.890 121.747 119.914 -0.095 0.000 3.023 53 V HA 0.375 4.495 4.120 -0.000 0.000 0.294 53 V C -1.554 174.499 176.094 -0.068 0.000 1.324 53 V CA -0.382 61.866 62.300 -0.086 0.000 0.979 53 V CB 2.589 34.351 31.823 -0.101 0.000 1.093 53 V HN 0.792 nan 8.190 nan 0.000 0.434 54 T N 7.559 122.082 114.554 -0.052 0.000 2.795 54 T HA 0.671 5.021 4.350 -0.000 0.000 0.282 54 T C -0.377 174.304 174.700 -0.032 0.000 0.980 54 T CA -0.273 61.803 62.100 -0.039 0.000 1.012 54 T CB 1.143 69.993 68.868 -0.029 0.000 0.936 54 T HN 0.625 nan 8.240 nan 0.000 0.457 55 M N 3.140 122.722 119.600 -0.030 0.000 2.321 55 M HA 0.420 4.900 4.480 -0.000 0.000 0.315 55 M C -0.914 175.378 176.300 -0.013 0.000 1.052 55 M CA -1.032 54.255 55.300 -0.022 0.000 0.936 55 M CB 2.120 34.702 32.600 -0.031 0.000 1.639 55 M HN 0.338 nan 8.290 nan 0.000 0.433 56 L N 5.635 126.855 121.223 -0.006 0.000 2.334 56 L HA 0.474 4.814 4.340 -0.000 0.000 0.286 56 L C -1.165 175.707 176.870 0.002 0.000 1.108 56 L CA 0.380 55.220 54.840 -0.001 0.000 0.875 56 L CB -0.251 41.810 42.059 0.003 0.000 1.246 56 L HN 0.567 nan 8.230 nan 0.000 0.439 57 I N 4.455 125.026 120.570 0.002 0.000 2.354 57 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 57 I C 0.620 176.746 176.117 0.015 0.000 1.007 57 I CA -0.743 60.561 61.300 0.006 0.000 1.167 57 I CB 1.075 39.074 38.000 -0.002 0.000 1.320 57 I HN 0.652 nan 8.210 nan 0.000 0.458 58 S N 4.865 120.577 115.700 0.020 0.000 3.631 58 S HA -0.213 4.257 4.470 -0.000 0.000 0.366 58 S C 1.183 175.795 174.600 0.020 0.000 0.993 58 S CA 0.842 59.056 58.200 0.024 0.000 1.167 58 S CB -1.121 62.099 63.200 0.034 0.000 0.909 58 S HN 1.304 nan 8.310 nan 0.000 0.478 59 G N -0.013 108.796 108.800 0.016 0.000 2.299 59 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.237 59 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.237 59 G C -0.039 174.867 174.900 0.010 0.000 1.027 59 G CA 0.284 45.392 45.100 0.013 0.000 0.619 59 G HN 0.720 nan 8.290 nan 0.000 0.513 60 R N -0.283 120.224 120.500 0.011 0.000 2.474 60 R HA 0.570 4.910 4.340 -0.000 0.000 0.295 60 R C -0.356 175.946 176.300 0.003 0.000 0.980 60 R CA -0.415 55.689 56.100 0.008 0.000 0.934 60 R CB 1.471 31.777 30.300 0.011 0.000 1.101 60 R HN 0.187 nan 8.270 nan 0.000 0.469 61 c N 3.526 122.126 118.600 -0.000 0.000 2.416 61 c HA 0.141 4.711 4.570 -0.000 0.000 0.355 61 c C 0.027 174.112 174.090 -0.008 0.000 1.211 61 c CA -0.526 55.800 56.329 -0.005 0.000 1.699 61 c CB -0.277 42.229 42.510 -0.006 0.000 2.310 61 c HN 0.501 nan 8.230 nan 0.000 0.539 62 Q N 2.833 122.625 119.800 -0.012 0.000 2.340 62 Q HA 0.247 4.587 4.340 -0.000 0.000 0.259 62 Q C -0.196 175.787 176.000 -0.027 0.000 0.964 62 Q CA 0.044 55.837 55.803 -0.017 0.000 0.900 62 Q CB 1.327 30.053 28.738 -0.020 0.000 1.228 62 Q HN 0.695 nan 8.270 nan 0.000 0.449 63 E N 1.972 122.155 120.200 -0.028 0.000 2.129 63 E HA 0.238 4.588 4.350 -0.000 0.000 0.283 63 E C -0.500 176.072 176.600 -0.046 0.000 1.080 63 E CA -0.247 56.132 56.400 -0.036 0.000 0.867 63 E CB 1.103 30.784 29.700 -0.031 0.000 1.056 63 E HN 0.219 nan 8.360 nan 0.000 0.404 64 V N 4.346 124.224 119.914 -0.061 0.000 2.539 64 V HA 0.333 4.453 4.120 -0.000 0.000 0.292 64 V C 0.115 176.157 176.094 -0.087 0.000 1.045 64 V CA -0.458 61.795 62.300 -0.078 0.000 0.945 64 V CB 1.450 33.214 31.823 -0.098 0.000 0.993 64 V HN 0.553 nan 8.190 nan 0.000 0.464 65 K N 3.076 123.422 120.400 -0.089 0.000 2.553 65 K HA 0.758 5.078 4.320 -0.000 0.000 0.250 65 K C -1.377 175.162 176.600 -0.101 0.000 0.953 65 K CA -0.431 55.802 56.287 -0.090 0.000 0.800 65 K CB 2.023 34.483 32.500 -0.067 0.000 1.243 65 K HN 0.838 nan 8.250 nan 0.000 0.435 66 A N 3.266 126.015 122.820 -0.118 0.000 2.371 66 A HA 0.586 4.906 4.320 -0.000 0.000 0.311 66 A C -1.219 176.306 177.584 -0.099 0.000 1.068 66 A CA -0.670 51.294 52.037 -0.120 0.000 0.744 66 A CB 1.722 20.627 19.000 -0.159 0.000 1.239 66 A HN 0.347 nan 8.150 nan 0.000 0.435 67 V N 3.771 123.643 119.914 -0.070 0.000 2.311 67 V HA 0.275 4.395 4.120 -0.000 0.000 0.275 67 V C -0.284 175.791 176.094 -0.031 0.000 1.022 67 V CA -0.131 62.140 62.300 -0.049 0.000 0.830 67 V CB 0.759 32.566 31.823 -0.027 0.000 1.012 67 V HN 0.710 nan 8.190 nan 0.000 0.452 68 L N 5.342 126.536 121.223 -0.047 0.000 2.268 68 L HA 0.448 4.787 4.340 -0.000 0.000 0.289 68 L C 0.445 177.396 176.870 0.135 0.000 1.064 68 L CA -0.196 54.641 54.840 -0.005 0.000 0.824 68 L CB 0.545 42.475 42.059 -0.215 0.000 1.202 68 L HN 0.622 nan 8.230 nan 0.000 0.433 69 E N 3.760 124.055 120.200 0.158 0.000 2.229 69 E HA 0.179 4.529 4.350 -0.000 0.000 0.283 69 E C -0.288 176.409 176.600 0.163 0.000 1.030 69 E CA -0.533 55.951 56.400 0.140 0.000 0.836 69 E CB 1.672 31.409 29.700 0.060 0.000 1.068 69 E HN 0.351 nan 8.360 nan 0.000 0.401 70 K N 1.723 122.182 120.400 0.099 0.000 2.344 70 K HA 0.048 4.368 4.320 -0.000 0.000 0.260 70 K C 0.093 176.585 176.600 -0.180 0.000 0.988 70 K CA 0.390 56.584 56.287 -0.155 0.000 0.909 70 K CB 0.521 32.968 32.500 -0.089 0.000 0.968 70 K HN 0.668 nan 8.250 nan 0.000 0.505 71 T N -1.729 112.659 114.554 -0.276 0.000 2.716 71 T HA 0.214 4.564 4.350 -0.000 0.000 0.286 71 T C 0.223 174.835 174.700 -0.147 0.000 1.052 71 T CA -0.856 61.137 62.100 -0.179 0.000 1.024 71 T CB 0.944 69.701 68.868 -0.186 0.000 1.349 71 T HN 0.461 nan 8.240 nan 0.000 0.525 72 D N 0.167 120.509 120.400 -0.097 0.000 2.312 72 D HA 0.048 4.688 4.640 -0.000 0.000 0.211 72 D C 0.466 176.726 176.300 -0.068 0.000 0.964 72 D CA 0.813 54.772 54.000 -0.068 0.000 0.877 72 D CB 0.216 40.990 40.800 -0.043 0.000 0.924 72 D HN 0.682 nan 8.370 nan 0.000 0.515 73 E N 1.325 121.474 120.200 -0.086 0.000 2.115 73 E HA 0.231 4.581 4.350 -0.000 0.000 0.282 73 E C -2.552 173.987 176.600 -0.102 0.000 0.987 73 E CA -2.431 53.933 56.400 -0.060 0.000 0.797 73 E CB 1.363 31.051 29.700 -0.020 0.000 1.086 73 E HN -0.176 nan 8.360 nan 0.000 0.397 74 P HA 0.031 nan 4.420 nan 0.000 0.262 74 P C 0.405 177.689 177.300 -0.027 0.000 1.182 74 P CA 0.980 64.043 63.100 -0.061 0.000 0.761 74 P CB 0.718 32.414 31.700 -0.007 0.000 0.795 75 G N 1.831 110.598 108.800 -0.055 0.000 2.199 75 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 75 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 75 G C 0.186 175.115 174.900 0.047 0.000 0.982 75 G CA -0.006 45.166 45.100 0.120 0.000 0.632 75 G HN 0.660 nan 8.290 nan 0.000 0.529 76 K N 0.154 120.389 120.400 -0.276 0.000 2.206 76 K HA 0.684 5.003 4.320 -0.000 0.000 0.264 76 K C -0.877 175.375 176.600 -0.581 0.000 0.967 76 K CA -0.773 55.256 56.287 -0.431 0.000 0.844 76 K CB 0.742 32.998 32.500 -0.406 0.000 1.099 76 K HN 0.160 nan 8.250 nan 0.000 0.441 77 Y N 0.022 120.153 120.300 -0.282 0.000 2.609 77 Y HA 0.361 4.911 4.550 -0.000 0.000 0.342 77 Y C 0.239 176.043 175.900 -0.160 0.000 1.058 77 Y CA -0.772 57.230 58.100 -0.163 0.000 1.055 77 Y CB 2.260 40.662 38.460 -0.097 0.000 1.292 77 Y HN 0.657 nan 8.280 nan 0.000 0.476 78 T N -1.103 113.501 114.554 0.084 0.000 2.887 78 T HA 0.999 5.349 4.350 -0.000 0.000 0.292 78 T C -0.873 173.867 174.700 0.067 0.000 1.087 78 T CA -0.817 61.308 62.100 0.042 0.000 1.009 78 T CB 2.099 70.973 68.868 0.010 0.000 1.203 78 T HN 1.089 nan 8.240 nan 0.000 0.518 79 A N 0.024 122.888 122.820 0.072 0.000 2.610 79 A HA 0.722 5.042 4.320 -0.000 0.000 0.291 79 A C -0.566 177.069 177.584 0.086 0.000 1.086 79 A CA -0.310 51.762 52.037 0.058 0.000 0.677 79 A CB 0.744 19.754 19.000 0.016 0.000 1.278 79 A HN 1.135 nan 8.150 nan 0.000 0.414 80 D N -0.008 120.429 120.400 0.061 0.000 2.689 80 D HA 0.042 4.682 4.640 -0.000 0.000 0.237 80 D C 0.939 177.273 176.300 0.056 0.000 1.148 80 D CA 2.750 56.792 54.000 0.071 0.000 0.656 80 D CB -1.009 39.873 40.800 0.138 0.000 1.050 80 D HN 2.425 nan 8.370 nan 0.000 0.426 81 G N -0.333 108.490 108.800 0.037 0.000 2.371 81 G HA2 0.101 4.060 3.960 -0.000 0.000 0.299 81 G HA3 0.101 4.060 3.960 -0.000 0.000 0.299 81 G C 1.340 176.253 174.900 0.023 0.000 1.014 81 G CA 0.856 45.971 45.100 0.025 0.000 1.097 81 G HN 1.682 nan 8.290 nan 0.000 0.512 82 G N -0.649 108.167 108.800 0.026 0.000 2.196 82 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.268 82 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.268 82 G C 1.177 176.084 174.900 0.011 0.000 0.975 82 G CA 1.418 46.528 45.100 0.016 0.000 0.648 82 G HN 0.976 nan 8.290 nan 0.000 0.538 83 K N -0.515 119.897 120.400 0.021 0.000 2.486 83 K HA 0.085 4.405 4.320 -0.000 0.000 0.194 83 K C 0.432 176.962 176.600 -0.117 0.000 1.033 83 K CA 0.532 56.800 56.287 -0.031 0.000 1.004 83 K CB 0.133 32.629 32.500 -0.007 0.000 0.798 83 K HN 0.656 nan 8.250 nan 0.000 0.495 84 H N -0.585 118.476 119.070 -0.014 0.000 2.840 84 H HA 0.264 4.820 4.556 -0.000 0.000 0.340 84 H C -1.476 173.823 175.328 -0.049 0.000 1.004 84 H CA -0.653 55.379 56.048 -0.027 0.000 1.288 84 H CB 1.621 31.375 29.762 -0.014 0.000 1.607 84 H HN -0.241 nan 8.280 nan 0.000 0.522 85 V N 2.632 122.565 119.914 0.032 0.000 2.555 85 V HA 0.833 4.952 4.120 -0.000 0.000 0.302 85 V C -0.264 175.734 176.094 -0.161 0.000 1.038 85 V CA -0.609 61.651 62.300 -0.066 0.000 0.887 85 V CB 1.512 33.293 31.823 -0.069 0.000 0.991 85 V HN 0.888 nan 8.190 nan 0.000 0.434 86 A N 3.769 126.429 122.820 -0.266 0.000 2.498 86 A HA 0.910 5.230 4.320 -0.000 0.000 0.298 86 A C -1.874 175.431 177.584 -0.465 0.000 1.075 86 A CA -0.523 51.267 52.037 -0.413 0.000 0.714 86 A CB 1.529 20.248 19.000 -0.469 0.000 1.299 86 A HN 0.706 nan 8.150 nan 0.000 0.407 87 Y N 0.444 120.603 120.300 -0.235 0.000 2.361 87 Y HA 0.595 5.146 4.550 0.000 0.000 0.337 87 Y C -0.232 175.634 175.900 -0.055 0.000 0.965 87 Y CA -0.338 57.744 58.100 -0.029 0.000 1.091 87 Y CB 2.044 40.541 38.460 0.061 0.000 1.182 87 Y HN 0.491 nan 8.280 nan 0.000 0.450 88 I N 5.501 126.216 120.570 0.241 0.000 2.382 88 I HA 0.333 4.503 4.170 -0.000 0.000 0.285 88 I C -1.087 175.216 176.117 0.310 0.000 1.007 88 I CA -0.625 60.840 61.300 0.275 0.000 1.142 88 I CB 1.224 39.371 38.000 0.245 0.000 1.289 88 I HN 0.440 nan 8.210 nan 0.000 0.453 89 I N 6.483 127.203 120.570 0.249 0.000 2.474 89 I HA 0.426 4.596 4.170 -0.000 0.000 0.294 89 I C 0.165 176.247 176.117 -0.058 0.000 1.005 89 I CA -0.450 60.917 61.300 0.112 0.000 1.113 89 I CB 1.386 39.417 38.000 0.051 0.000 1.289 89 I HN 0.439 nan 8.210 nan 0.000 0.436 90 R N 3.661 123.996 120.500 -0.276 0.000 2.590 90 R HA 0.255 4.595 4.340 -0.000 0.000 0.274 90 R C -0.000 176.071 176.300 -0.380 0.000 1.061 90 R CA -0.039 55.661 56.100 -0.666 0.000 1.081 90 R CB 0.619 30.627 30.300 -0.487 0.000 0.984 90 R HN 0.730 nan 8.270 nan 0.000 0.448 91 S N 0.395 115.912 115.700 -0.305 0.000 2.601 91 S HA 0.053 4.523 4.470 -0.000 0.000 0.271 91 S C 0.810 175.343 174.600 -0.112 0.000 1.305 91 S CA -0.555 57.584 58.200 -0.102 0.000 1.022 91 S CB 0.679 63.935 63.200 0.094 0.000 0.940 91 S HN 0.652 nan 8.310 nan 0.000 0.525 92 H N 1.201 120.269 119.070 -0.004 0.000 2.489 92 H HA 0.101 4.657 4.556 0.000 0.000 0.293 92 H C 0.301 175.638 175.328 0.015 0.000 1.066 92 H CA 0.996 57.044 56.048 -0.001 0.000 1.305 92 H CB 0.055 29.816 29.762 -0.002 0.000 1.386 92 H HN 0.182 nan 8.280 nan 0.000 0.551 93 V N 2.237 122.231 119.914 0.134 0.000 2.432 93 V HA 0.024 4.144 4.120 -0.000 0.000 0.275 93 V C 0.505 176.715 176.094 0.193 0.000 1.043 93 V CA -1.067 61.296 62.300 0.106 0.000 0.925 93 V CB 1.391 33.203 31.823 -0.017 0.000 0.985 93 V HN 0.246 nan 8.190 nan 0.000 0.466 94 K N 3.782 124.290 120.400 0.181 0.000 2.524 94 K HA -0.069 4.251 4.320 -0.000 0.000 0.279 94 K C 0.171 176.956 176.600 0.309 0.000 0.993 94 K CA 0.536 56.940 56.287 0.196 0.000 1.030 94 K CB 0.080 32.660 32.500 0.134 0.000 0.891 94 K HN 0.841 nan 8.250 nan 0.000 0.488 95 D N 1.329 121.876 120.400 0.244 0.000 2.981 95 D HA -0.168 4.472 4.640 -0.000 0.000 0.223 95 D C -1.163 175.236 176.300 0.165 0.000 1.151 95 D CA 1.186 55.309 54.000 0.204 0.000 0.827 95 D CB -1.409 39.401 40.800 0.017 0.000 1.101 95 D HN 0.602 nan 8.370 nan 0.000 0.426 96 H N -1.701 117.597 119.070 0.380 0.000 2.851 96 H HA 0.659 5.215 4.556 -0.000 0.000 0.372 96 H C -0.862 174.606 175.328 0.233 0.000 1.158 96 H CA -0.460 55.813 56.048 0.375 0.000 1.159 96 H CB 1.156 31.049 29.762 0.219 0.000 1.757 96 H HN -0.102 nan 8.280 nan 0.000 0.546 97 Y N 0.970 121.394 120.300 0.206 0.000 2.524 97 Y HA 0.382 4.932 4.550 0.000 0.000 0.347 97 Y C -0.853 175.148 175.900 0.167 0.000 1.005 97 Y CA -0.980 57.173 58.100 0.089 0.000 1.025 97 Y CB 1.608 39.991 38.460 -0.128 0.000 1.275 97 Y HN 0.407 nan 8.280 nan 0.000 0.460 98 I N 3.702 124.454 120.570 0.302 0.000 2.336 98 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 98 I C -0.762 175.575 176.117 0.368 0.000 0.991 98 I CA -0.791 60.705 61.300 0.327 0.000 1.227 98 I CB 0.728 38.862 38.000 0.223 0.000 1.366 98 I HN 0.477 nan 8.210 nan 0.000 0.466 99 F N 8.307 128.391 119.950 0.223 0.000 2.444 99 F HA 0.498 5.025 4.527 -0.000 0.000 0.342 99 F C -1.177 174.774 175.800 0.250 0.000 1.121 99 F CA -0.620 57.490 58.000 0.183 0.000 0.997 99 F CB 1.294 40.341 39.000 0.078 0.000 1.130 99 F HN 0.400 nan 8.300 nan 0.000 0.454 100 Y N 5.072 125.189 120.300 -0.305 0.000 2.462 100 Y HA 0.679 5.229 4.550 -0.000 0.000 0.346 100 Y C -1.193 174.497 175.900 -0.350 0.000 0.976 100 Y CA -0.768 57.239 58.100 -0.154 0.000 1.044 100 Y CB 1.845 40.285 38.460 -0.033 0.000 1.230 100 Y HN 0.686 nan 8.280 nan 0.000 0.455 101 S N 3.737 118.794 115.700 -1.071 0.000 2.547 101 S HA 0.652 5.122 4.470 -0.000 0.000 0.270 101 S C -1.852 172.364 174.600 -0.641 0.000 1.150 101 S CA -1.026 56.724 58.200 -0.750 0.000 0.850 101 S CB 2.071 65.107 63.200 -0.273 0.000 1.118 101 S HN 0.714 nan 8.310 nan 0.000 0.461 102 E N 0.175 120.176 120.200 -0.332 0.000 2.248 102 E HA 0.739 5.089 4.350 -0.000 0.000 0.267 102 E C -0.045 176.493 176.600 -0.104 0.000 0.877 102 E CA -1.028 55.278 56.400 -0.156 0.000 0.759 102 E CB 2.141 31.800 29.700 -0.069 0.000 1.182 102 E HN 1.012 nan 8.360 nan 0.000 0.418 103 G N 1.602 110.296 108.800 -0.177 0.000 2.494 103 G HA2 0.285 4.245 3.960 -0.000 0.000 0.308 103 G HA3 0.285 4.245 3.960 -0.000 0.000 0.308 103 G C -1.445 173.237 174.900 -0.364 0.000 1.263 103 G CA -0.636 44.123 45.100 -0.568 0.000 0.840 103 G HN 0.395 nan 8.290 nan 0.000 0.479 104 E N -0.833 119.083 120.200 -0.473 0.000 2.248 104 E HA 0.568 4.918 4.350 -0.000 0.000 0.267 104 E C -1.718 174.857 176.600 -0.043 0.000 0.877 104 E CA -0.714 55.602 56.400 -0.140 0.000 0.759 104 E CB 2.681 32.330 29.700 -0.085 0.000 1.182 104 E HN 0.306 nan 8.360 nan 0.000 0.418 105 L N 3.862 125.092 121.223 0.013 0.000 2.404 105 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 105 L C -0.594 176.300 176.870 0.041 0.000 0.980 105 L CA 0.110 54.889 54.840 -0.101 0.000 0.836 105 L CB 0.363 42.153 42.059 -0.450 0.000 1.238 105 L HN 0.779 nan 8.230 nan 0.000 0.408 106 H N 3.973 123.057 119.070 0.024 0.000 2.839 106 H HA -0.195 4.360 4.556 -0.000 0.000 0.298 106 H C 1.245 176.655 175.328 0.137 0.000 1.224 106 H CA 0.478 56.581 56.048 0.093 0.000 1.144 106 H CB -1.073 28.780 29.762 0.151 0.000 1.372 106 H HN 1.160 nan 8.280 nan 0.000 0.408 107 G N 0.016 108.938 108.800 0.204 0.000 2.212 107 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.266 107 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.266 107 G C 0.234 175.221 174.900 0.145 0.000 0.978 107 G CA 0.831 46.014 45.100 0.137 0.000 0.632 107 G HN 0.474 nan 8.290 nan 0.000 0.537 108 K N 1.892 122.437 120.400 0.241 0.000 2.185 108 K HA 0.448 4.768 4.320 -0.000 0.000 0.269 108 K C -2.316 174.404 176.600 0.198 0.000 0.987 108 K CA -1.950 54.472 56.287 0.225 0.000 0.865 108 K CB 2.139 34.835 32.500 0.326 0.000 1.090 108 K HN 0.076 nan 8.250 nan 0.000 0.450 109 P HA -0.024 nan 4.420 nan 0.000 0.268 109 P C -0.671 176.706 177.300 0.128 0.000 1.205 109 P CA -0.202 62.943 63.100 0.075 0.000 0.771 109 P CB 0.787 32.513 31.700 0.044 0.000 0.858 110 V N 0.852 120.820 119.914 0.090 0.000 2.932 110 V HA 0.855 4.975 4.120 -0.000 0.000 0.307 110 V C -0.885 175.248 176.094 0.066 0.000 1.147 110 V CA -1.089 61.283 62.300 0.120 0.000 0.951 110 V CB 2.404 34.309 31.823 0.137 0.000 1.031 110 V HN 0.820 nan 8.190 nan 0.000 0.426 111 R N 2.305 122.858 120.500 0.087 0.000 2.643 111 R HA 0.958 5.298 4.340 -0.000 0.000 0.269 111 R C -0.439 175.936 176.300 0.124 0.000 1.037 111 R CA -0.349 55.782 56.100 0.052 0.000 0.894 111 R CB 2.093 32.455 30.300 0.104 0.000 1.238 111 R HN 1.750 nan 8.270 nan 0.000 0.459 112 G N 0.650 109.517 108.800 0.112 0.000 2.576 112 G HA2 0.486 4.446 3.960 -0.000 0.000 0.290 112 G HA3 0.486 4.446 3.960 -0.000 0.000 0.290 112 G C -1.833 173.256 174.900 0.315 0.000 1.442 112 G CA -0.656 44.577 45.100 0.221 0.000 0.792 112 G HN 0.356 nan 8.290 nan 0.000 0.491 113 V N 0.472 120.585 119.914 0.333 0.000 2.555 113 V HA 0.653 4.773 4.120 -0.000 0.000 0.302 113 V C -0.227 176.194 176.094 0.545 0.000 1.038 113 V CA -0.700 61.821 62.300 0.370 0.000 0.887 113 V CB 1.743 33.608 31.823 0.070 0.000 0.991 113 V HN 0.718 nan 8.190 nan 0.000 0.434 114 K N 3.426 124.183 120.400 0.595 0.000 2.422 114 K HA 0.683 5.003 4.320 -0.000 0.000 0.251 114 K C -1.566 175.323 176.600 0.482 0.000 0.933 114 K CA -0.877 55.712 56.287 0.504 0.000 0.798 114 K CB 2.611 35.275 32.500 0.273 0.000 1.238 114 K HN 0.432 nan 8.250 nan 0.000 0.428 115 L N 3.400 124.767 121.223 0.240 0.000 2.296 115 L HA 0.540 4.880 4.340 -0.000 0.000 0.286 115 L C -1.047 175.922 176.870 0.165 0.000 1.023 115 L CA -0.573 54.392 54.840 0.208 0.000 0.812 115 L CB 1.630 43.653 42.059 -0.059 0.000 1.223 115 L HN 0.473 nan 8.230 nan 0.000 0.421 116 V N 2.198 122.253 119.914 0.235 0.000 2.735 116 V HA 1.101 5.221 4.120 -0.000 0.000 0.310 116 V C -0.268 176.057 176.094 0.384 0.000 1.061 116 V CA 0.177 62.616 62.300 0.232 0.000 0.913 116 V CB 1.298 33.146 31.823 0.041 0.000 1.005 116 V HN 1.010 nan 8.190 nan 0.000 0.428 117 G N 2.919 111.984 108.800 0.442 0.000 2.690 117 G HA2 0.504 4.464 3.960 -0.000 0.000 0.291 117 G HA3 0.504 4.464 3.960 -0.000 0.000 0.291 117 G C -0.142 174.888 174.900 0.216 0.000 1.403 117 G CA -0.866 44.360 45.100 0.210 0.000 0.864 117 G HN 0.625 nan 8.290 nan 0.000 0.480 118 R N -0.409 119.969 120.500 -0.203 0.000 2.115 118 R HA 0.001 4.341 4.340 -0.000 0.000 0.230 118 R C 0.065 176.379 176.300 0.024 0.000 1.111 118 R CA 0.823 56.707 56.100 -0.360 0.000 0.976 118 R CB -0.086 29.932 30.300 -0.470 0.000 0.870 118 R HN 0.636 nan 8.270 nan 0.000 0.445 119 D N 0.316 120.700 120.400 -0.028 0.000 2.308 119 D HA 0.141 4.781 4.640 -0.000 0.000 0.242 119 D C -1.579 174.579 176.300 -0.237 0.000 1.059 119 D CA -2.180 51.750 54.000 -0.117 0.000 0.830 119 D CB 1.953 42.708 40.800 -0.074 0.000 1.161 119 D HN -0.179 nan 8.370 nan 0.000 0.494 120 P HA -0.179 nan 4.420 nan 0.000 0.220 120 P C 0.164 177.318 177.300 -0.244 0.000 1.148 120 P CA 0.621 63.323 63.100 -0.664 0.000 0.803 120 P CB 0.118 31.213 31.700 -1.009 0.000 0.782 121 K N 1.393 121.685 120.400 -0.180 0.000 2.485 121 K HA 0.004 4.324 4.320 -0.000 0.000 0.277 121 K C 0.186 176.776 176.600 -0.016 0.000 0.990 121 K CA -0.232 56.007 56.287 -0.081 0.000 0.994 121 K CB 0.041 32.503 32.500 -0.063 0.000 0.906 121 K HN -0.076 nan 8.250 nan 0.000 0.488 122 N N 3.278 121.969 118.700 -0.015 0.000 2.447 122 N HA -0.066 4.674 4.740 -0.000 0.000 0.263 122 N C -0.553 174.963 175.510 0.010 0.000 1.226 122 N CA 0.303 53.354 53.050 0.001 0.000 0.906 122 N CB 0.357 38.837 38.487 -0.012 0.000 1.060 122 N HN 0.520 nan 8.380 nan 0.000 0.468 123 N N 4.008 122.714 118.700 0.010 0.000 2.524 123 N HA 0.101 4.841 4.740 -0.000 0.000 0.261 123 N C 0.809 176.288 175.510 -0.051 0.000 0.998 123 N CA -0.461 52.574 53.050 -0.024 0.000 0.915 123 N CB 0.687 39.136 38.487 -0.063 0.000 1.187 123 N HN 0.275 nan 8.380 nan 0.000 0.507 124 L N 2.273 123.479 121.223 -0.028 0.000 2.127 124 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 124 L C 2.136 178.994 176.870 -0.020 0.000 1.089 124 L CA 1.444 56.274 54.840 -0.017 0.000 0.757 124 L CB -0.762 41.293 42.059 -0.007 0.000 0.899 124 L HN 0.717 nan 8.230 nan 0.000 0.434 125 E N 0.099 120.276 120.200 -0.038 0.000 2.152 125 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 125 E C 2.105 178.677 176.600 -0.046 0.000 0.983 125 E CA 1.114 57.493 56.400 -0.035 0.000 0.818 125 E CB 0.266 29.948 29.700 -0.029 0.000 0.758 125 E HN 0.382 nan 8.360 nan 0.000 0.467 126 A N 1.274 124.019 122.820 -0.124 0.000 1.929 126 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 126 A C 2.208 179.802 177.584 0.016 0.000 1.176 126 A CA 0.537 52.479 52.037 -0.157 0.000 0.628 126 A CB -0.533 18.132 19.000 -0.557 0.000 0.816 126 A HN 0.329 nan 8.150 nan 0.000 0.444 127 L N -0.509 120.723 121.223 0.014 0.000 2.083 127 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 127 L C 2.657 179.635 176.870 0.180 0.000 1.083 127 L CA 1.873 56.771 54.840 0.097 0.000 0.752 127 L CB -0.230 41.851 42.059 0.038 0.000 0.899 127 L HN 0.660 nan 8.230 nan 0.000 0.433 128 E N -0.159 120.097 120.200 0.093 0.000 2.077 128 E HA -0.294 4.056 4.350 -0.000 0.000 0.193 128 E C 1.672 178.320 176.600 0.080 0.000 0.989 128 E CA 1.672 58.114 56.400 0.071 0.000 0.800 128 E CB 0.046 29.760 29.700 0.023 0.000 0.746 128 E HN 0.402 nan 8.360 nan 0.000 0.452 129 D N -0.541 119.917 120.400 0.096 0.000 2.117 129 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 129 D C 1.690 178.079 176.300 0.149 0.000 0.982 129 D CA 0.935 55.005 54.000 0.116 0.000 0.828 129 D CB -0.270 40.625 40.800 0.160 0.000 0.967 129 D HN 0.273 nan 8.370 nan 0.000 0.464 130 F N 1.356 121.339 119.950 0.055 0.000 2.134 130 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 130 F C 2.146 177.977 175.800 0.052 0.000 1.097 130 F CA 1.532 59.574 58.000 0.070 0.000 1.264 130 F CB -0.209 38.839 39.000 0.080 0.000 1.001 130 F HN -0.059 nan 8.300 nan 0.000 0.479 131 E N 0.176 120.416 120.200 0.065 0.000 2.153 131 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 131 E C 2.166 178.700 176.600 -0.110 0.000 0.988 131 E CA 1.062 57.433 56.400 -0.048 0.000 0.811 131 E CB -0.052 29.697 29.700 0.081 0.000 0.746 131 E HN 0.446 nan 8.360 nan 0.000 0.466 132 K N -0.285 120.078 120.400 -0.061 0.000 2.097 132 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 132 K C 2.012 178.548 176.600 -0.106 0.000 1.050 132 K CA 0.860 57.108 56.287 -0.066 0.000 0.938 132 K CB 0.001 32.481 32.500 -0.034 0.000 0.718 132 K HN 0.062 nan 8.250 nan 0.000 0.442 133 A N 1.208 123.947 122.820 -0.136 0.000 1.898 133 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 133 A C 2.302 179.737 177.584 -0.250 0.000 1.181 133 A CA 1.669 53.603 52.037 -0.170 0.000 0.620 133 A CB -0.566 18.353 19.000 -0.134 0.000 0.819 133 A HN 0.325 nan 8.150 nan 0.000 0.442 134 A N -0.365 122.248 122.820 -0.344 0.000 1.933 134 A HA 0.105 4.424 4.320 -0.000 0.000 0.218 134 A C 2.371 179.842 177.584 -0.189 0.000 1.175 134 A CA 1.938 53.794 52.037 -0.302 0.000 0.628 134 A CB -1.319 17.456 19.000 -0.375 0.000 0.814 134 A HN 0.695 nan 8.150 nan 0.000 0.444 135 G N -0.541 108.165 108.800 -0.157 0.000 2.421 135 G HA2 0.020 3.980 3.960 -0.000 0.000 0.216 135 G HA3 0.020 3.980 3.960 -0.000 0.000 0.216 135 G C 1.737 176.565 174.900 -0.121 0.000 1.171 135 G CA 1.338 46.372 45.100 -0.110 0.000 0.775 135 G HN 0.806 nan 8.290 nan 0.000 0.543 136 A N 0.300 123.034 122.820 -0.144 0.000 1.972 136 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 136 A C 2.359 179.818 177.584 -0.207 0.000 1.169 136 A CA 1.689 53.632 52.037 -0.157 0.000 0.635 136 A CB -0.246 18.658 19.000 -0.159 0.000 0.810 136 A HN 0.250 nan 8.150 nan 0.000 0.446 137 R N -1.312 119.031 120.500 -0.262 0.000 2.310 137 R HA 0.223 4.563 4.340 -0.000 0.000 0.202 137 R C 1.132 177.319 176.300 -0.187 0.000 0.933 137 R CA 0.765 56.659 56.100 -0.344 0.000 1.054 137 R CB -0.295 29.688 30.300 -0.528 0.000 0.985 137 R HN 0.762 nan 8.270 nan 0.000 0.489 138 G N 0.164 108.887 108.800 -0.128 0.000 2.160 138 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 138 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 138 G C 0.208 175.084 174.900 -0.040 0.000 1.022 138 G CA 0.292 45.350 45.100 -0.070 0.000 0.741 138 G HN 0.347 nan 8.290 nan 0.000 0.508 139 L N 0.823 122.016 121.223 -0.049 0.000 3.122 139 L HA 0.221 4.561 4.340 -0.000 0.000 0.274 139 L C 2.336 179.193 176.870 -0.021 0.000 1.222 139 L CA 0.643 55.474 54.840 -0.014 0.000 1.028 139 L CB 0.505 42.569 42.059 0.008 0.000 1.386 139 L HN 0.353 nan 8.230 nan 0.000 0.578 140 S N -1.217 114.461 115.700 -0.037 0.000 2.469 140 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 140 S C 1.813 176.412 174.600 -0.000 0.000 0.998 140 S CA 1.539 59.721 58.200 -0.028 0.000 0.957 140 S CB -0.582 62.596 63.200 -0.036 0.000 0.764 140 S HN 0.556 nan 8.310 nan 0.000 0.514 141 T N -1.588 112.970 114.554 0.006 0.000 3.086 141 T HA 0.233 4.583 4.350 -0.000 0.000 0.250 141 T C 0.385 175.104 174.700 0.030 0.000 1.074 141 T CA -0.405 61.705 62.100 0.017 0.000 0.988 141 T CB -0.149 68.726 68.868 0.012 0.000 0.988 141 T HN 0.197 nan 8.240 nan 0.000 0.530 142 E N 2.331 122.554 120.200 0.038 0.000 2.408 142 E HA 0.304 4.654 4.350 -0.000 0.000 0.259 142 E C 0.078 176.720 176.600 0.071 0.000 1.110 142 E CA -0.049 56.385 56.400 0.056 0.000 0.929 142 E CB 0.774 30.516 29.700 0.070 0.000 0.971 142 E HN 0.243 nan 8.360 nan 0.000 0.438 143 S N 0.581 116.327 115.700 0.076 0.000 2.579 143 S HA 0.251 4.721 4.470 -0.000 0.000 0.275 143 S C 0.497 175.166 174.600 0.116 0.000 1.345 143 S CA -0.231 58.018 58.200 0.082 0.000 1.031 143 S CB 0.288 63.531 63.200 0.070 0.000 0.892 143 S HN 0.256 nan 8.310 nan 0.000 0.529 144 I N 2.364 123.004 120.570 0.117 0.000 2.465 144 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 144 I C -1.097 175.074 176.117 0.090 0.000 1.014 144 I CA -0.722 60.670 61.300 0.153 0.000 1.093 144 I CB 1.760 39.879 38.000 0.200 0.000 1.267 144 I HN 0.321 nan 8.210 nan 0.000 0.431 145 L N 8.008 129.274 121.223 0.073 0.000 2.325 145 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 145 L C -0.910 175.955 176.870 -0.008 0.000 1.004 145 L CA -0.073 54.788 54.840 0.035 0.000 0.823 145 L CB 1.338 43.423 42.059 0.044 0.000 1.236 145 L HN 0.420 nan 8.230 nan 0.000 0.415 146 I N 7.547 128.107 120.570 -0.016 0.000 2.316 146 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 146 I C -1.816 174.292 176.117 -0.015 0.000 1.107 146 I CA -1.679 59.598 61.300 -0.039 0.000 1.219 146 I CB 0.673 38.651 38.000 -0.037 0.000 1.455 146 I HN 0.527 nan 8.210 nan 0.000 0.498 147 P HA -0.021 nan 4.420 nan 0.000 0.266 147 P C -0.156 177.148 177.300 0.007 0.000 1.193 147 P CA -0.243 62.860 63.100 0.005 0.000 0.770 147 P CB 0.481 32.187 31.700 0.010 0.000 0.836 148 R N 2.686 123.192 120.500 0.009 0.000 2.442 148 R HA 0.074 4.414 4.340 -0.000 0.000 0.291 148 R C -0.204 176.107 176.300 0.017 0.000 1.069 148 R CA -0.242 55.862 56.100 0.008 0.000 1.022 148 R CB 0.316 30.621 30.300 0.008 0.000 0.976 148 R HN 0.440 nan 8.270 nan 0.000 0.443 149 Q N 1.714 121.524 119.800 0.016 0.000 2.243 149 Q HA 0.272 4.612 4.340 -0.000 0.000 0.252 149 Q C -0.859 175.162 176.000 0.034 0.000 0.909 149 Q CA -0.154 55.673 55.803 0.039 0.000 0.922 149 Q CB 2.127 30.882 28.738 0.029 0.000 1.215 149 Q HN 0.544 nan 8.270 nan 0.000 0.427 150 S N 0.858 116.587 115.700 0.049 0.000 2.549 150 S HA 0.247 4.717 4.470 -0.000 0.000 0.280 150 S C 0.346 174.974 174.600 0.047 0.000 1.109 150 S CA -0.460 57.761 58.200 0.036 0.000 0.905 150 S CB 1.100 64.313 63.200 0.022 0.000 1.081 150 S HN 0.428 nan 8.310 nan 0.000 0.477 151 E N 1.191 121.413 120.200 0.036 0.000 2.216 151 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 151 E C 0.903 177.513 176.600 0.017 0.000 0.988 151 E CA 0.882 57.303 56.400 0.035 0.000 0.834 151 E CB 0.146 29.861 29.700 0.026 0.000 0.772 151 E HN 0.811 nan 8.360 nan 0.000 0.479 152 T N -3.320 111.241 114.554 0.011 0.000 2.812 152 T HA 0.429 4.779 4.350 -0.000 0.000 0.294 152 T C -0.615 174.087 174.700 0.003 0.000 1.159 152 T CA -0.943 61.159 62.100 0.003 0.000 1.008 152 T CB 1.870 70.739 68.868 0.001 0.000 1.289 152 T HN -0.003 nan 8.240 nan 0.000 0.514 153 c N 1.695 120.294 118.600 -0.001 0.000 2.298 153 c HA 0.851 5.421 4.570 -0.000 0.000 0.323 153 c C -0.645 173.444 174.090 -0.001 0.000 1.284 153 c CA 0.076 56.404 56.329 -0.001 0.000 1.577 153 c CB -0.330 42.177 42.510 -0.005 0.000 2.249 153 c HN 0.931 nan 8.230 nan 0.000 0.497 154 S N 5.756 121.456 115.700 0.001 0.000 2.605 154 S HA 0.466 4.936 4.470 -0.000 0.000 0.279 154 S C -2.488 172.113 174.600 0.003 0.000 1.166 154 S CA -0.486 57.715 58.200 0.001 0.000 0.975 154 S CB 1.433 64.633 63.200 0.001 0.000 1.111 154 S HN 0.839 nan 8.310 nan 0.000 0.465 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 63.102 63.100 0.004 0.000 0.800 155 P CB 0.000 31.703 31.700 0.005 0.000 0.726