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 2izm_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.047 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.018 19.000 0.029 0.000 0.831 2 S N 1.314 117.043 115.700 0.048 0.000 2.575 2 S HA 0.131 4.601 4.470 -0.000 0.000 0.295 2 S C 1.103 175.767 174.600 0.107 0.000 1.267 2 S CA 0.887 59.129 58.200 0.070 0.000 1.074 2 S CB -0.004 63.226 63.200 0.051 0.000 0.829 2 S HN 0.737 nan 8.310 nan 0.000 0.497 3 N N 4.250 123.042 118.700 0.153 0.000 2.236 3 N HA 0.069 4.809 4.740 -0.000 0.000 0.196 3 N C -0.243 175.486 175.510 0.366 0.000 1.114 3 N CA -0.208 52.962 53.050 0.198 0.000 0.859 3 N CB -0.063 38.519 38.487 0.159 0.000 0.982 3 N HN 0.479 nan 8.380 nan 0.000 0.493 4 F N 3.263 123.309 119.950 0.160 0.000 2.652 4 F HA 0.372 4.899 4.527 -0.000 0.000 0.352 4 F C 0.114 176.049 175.800 0.224 0.000 1.259 4 F CA -1.127 57.001 58.000 0.214 0.000 1.249 4 F CB -0.982 38.013 39.000 -0.009 0.000 1.628 4 F HN 0.068 nan 8.300 nan 0.000 0.654 5 T N 1.126 115.918 114.554 0.397 0.000 2.888 5 T HA 0.451 4.801 4.350 -0.000 0.000 0.288 5 T C -0.446 174.505 174.700 0.420 0.000 1.063 5 T CA -1.066 61.168 62.100 0.223 0.000 1.010 5 T CB 1.687 70.654 68.868 0.166 0.000 1.214 5 T HN 0.508 nan 8.240 nan 0.000 0.533 6 Q N 0.684 120.625 119.800 0.236 0.000 2.340 6 Q HA 0.561 4.901 4.340 -0.000 0.000 0.249 6 Q C -1.017 175.123 176.000 0.234 0.000 0.957 6 Q CA -0.807 55.123 55.803 0.211 0.000 0.882 6 Q CB 0.385 29.157 28.738 0.057 0.000 1.235 6 Q HN 0.762 nan 8.270 nan 0.000 0.439 7 F N -1.785 118.151 119.950 -0.025 0.000 2.662 7 F HA 0.624 5.151 4.527 -0.000 0.000 0.312 7 F C -1.484 174.258 175.800 -0.097 0.000 1.113 7 F CA -1.608 56.345 58.000 -0.078 0.000 0.951 7 F CB 0.963 39.881 39.000 -0.137 0.000 1.344 7 F HN 0.251 nan 8.300 nan 0.000 0.462 8 V N 3.320 123.270 119.914 0.060 0.000 2.427 8 V HA 0.090 4.210 4.120 -0.000 0.000 0.268 8 V C 0.593 176.681 176.094 -0.009 0.000 1.046 8 V CA -0.098 62.169 62.300 -0.055 0.000 0.970 8 V CB 0.739 32.551 31.823 -0.017 0.000 1.001 8 V HN 0.895 nan 8.190 nan 0.000 0.476 9 L N 6.510 127.622 121.223 -0.186 0.000 2.145 9 L HA 0.243 4.583 4.340 -0.000 0.000 0.201 9 L C 0.827 177.650 176.870 -0.078 0.000 1.075 9 L CA 1.666 56.446 54.840 -0.101 0.000 0.773 9 L CB 0.474 42.392 42.059 -0.235 0.000 0.936 9 L HN 0.434 nan 8.230 nan 0.000 0.451 10 V N 1.421 121.233 119.914 -0.170 0.000 2.313 10 V HA 0.251 4.371 4.120 -0.000 0.000 0.278 10 V C -1.063 174.975 176.094 -0.093 0.000 1.017 10 V CA -0.767 61.460 62.300 -0.121 0.000 0.823 10 V CB 0.815 32.528 31.823 -0.183 0.000 1.010 10 V HN 0.249 nan 8.190 nan 0.000 0.443 11 D N 3.995 124.367 120.400 -0.046 0.000 2.313 11 D HA 0.225 4.865 4.640 -0.000 0.000 0.239 11 D C 0.536 176.821 176.300 -0.025 0.000 1.142 11 D CA -0.057 53.922 54.000 -0.035 0.000 0.847 11 D CB 0.812 41.600 40.800 -0.019 0.000 1.082 11 D HN 0.366 nan 8.370 nan 0.000 0.480 12 N N 3.061 121.745 118.700 -0.028 0.000 2.275 12 N HA 0.223 4.963 4.740 -0.000 0.000 0.236 12 N C 0.247 175.749 175.510 -0.013 0.000 1.154 12 N CA 0.147 53.187 53.050 -0.016 0.000 0.866 12 N CB 1.050 39.527 38.487 -0.016 0.000 1.093 12 N HN 0.692 nan 8.380 nan 0.000 0.515 13 G N 0.499 109.291 108.800 -0.014 0.000 2.368 13 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.290 13 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.290 13 G C 1.052 175.945 174.900 -0.012 0.000 1.098 13 G CA 0.472 45.566 45.100 -0.011 0.000 1.073 13 G HN 0.603 nan 8.290 nan 0.000 0.511 14 G N -0.895 107.896 108.800 -0.016 0.000 2.562 14 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.241 14 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.241 14 G C 0.934 175.823 174.900 -0.018 0.000 1.120 14 G CA 1.624 46.714 45.100 -0.016 0.000 0.673 14 G HN 2.151 nan 8.290 nan 0.000 0.519 15 T N 0.339 114.884 114.554 -0.015 0.000 2.853 15 T HA 0.588 4.938 4.350 -0.000 0.000 0.317 15 T C 0.981 175.672 174.700 -0.014 0.000 1.059 15 T CA 1.317 63.409 62.100 -0.013 0.000 0.954 15 T CB 0.050 68.913 68.868 -0.008 0.000 0.994 15 T HN 2.134 nan 8.240 nan 0.000 0.479 16 G N 4.127 112.915 108.800 -0.020 0.000 2.138 16 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.193 16 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.193 16 G C -0.366 174.509 174.900 -0.041 0.000 0.998 16 G CA -0.512 44.576 45.100 -0.021 0.000 0.668 16 G HN 0.667 nan 8.290 nan 0.000 0.516 17 D N 0.017 120.386 120.400 -0.052 0.000 2.382 17 D HA 0.436 5.076 4.640 -0.000 0.000 0.245 17 D C 0.511 176.736 176.300 -0.126 0.000 1.120 17 D CA 0.058 54.010 54.000 -0.080 0.000 0.890 17 D CB 1.920 42.680 40.800 -0.066 0.000 1.201 17 D HN 0.102 nan 8.370 nan 0.000 0.433 18 V N 2.513 122.306 119.914 -0.202 0.000 2.350 18 V HA 0.236 4.356 4.120 -0.000 0.000 0.276 18 V C 0.484 176.397 176.094 -0.301 0.000 1.028 18 V CA -0.316 61.792 62.300 -0.321 0.000 0.860 18 V CB 1.551 32.979 31.823 -0.658 0.000 0.990 18 V HN 0.475 nan 8.190 nan 0.000 0.453 19 T N 4.688 119.098 114.554 -0.239 0.000 2.824 19 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 19 T C -0.549 173.998 174.700 -0.254 0.000 0.995 19 T CA -0.211 61.751 62.100 -0.231 0.000 1.009 19 T CB 1.754 70.538 68.868 -0.141 0.000 0.955 19 T HN 0.365 nan 8.240 nan 0.000 0.452 20 V N 2.887 122.575 119.914 -0.377 0.000 2.459 20 V HA 0.819 4.938 4.120 -0.000 0.000 0.295 20 V C -0.388 175.608 176.094 -0.163 0.000 1.029 20 V CA -0.493 61.622 62.300 -0.308 0.000 0.874 20 V CB 1.308 32.823 31.823 -0.514 0.000 0.985 20 V HN 1.069 nan 8.190 nan 0.000 0.438 21 A N 7.570 130.412 122.820 0.037 0.000 2.374 21 A HA 0.939 5.259 4.320 -0.000 0.000 0.317 21 A C -2.876 174.772 177.584 0.108 0.000 1.094 21 A CA -2.078 50.018 52.037 0.099 0.000 0.765 21 A CB 1.689 20.689 19.000 0.001 0.000 1.268 21 A HN 0.657 nan 8.150 nan 0.000 0.438 22 P HA -0.013 nan 4.420 nan 0.000 0.261 22 P C 0.601 177.775 177.300 -0.210 0.000 1.173 22 P CA 1.019 63.795 63.100 -0.540 0.000 0.760 22 P CB 0.703 31.684 31.700 -1.197 0.000 0.783 23 S N 0.805 116.473 115.700 -0.054 0.000 2.648 23 S HA 0.235 4.705 4.470 -0.000 0.000 0.270 23 S C 0.348 174.994 174.600 0.076 0.000 1.080 23 S CA -0.162 58.051 58.200 0.022 0.000 1.159 23 S CB 0.085 63.318 63.200 0.055 0.000 1.091 23 S HN 0.421 nan 8.310 nan 0.000 0.605 24 N N -0.301 118.491 118.700 0.152 0.000 2.745 24 N HA 0.461 5.201 4.740 -0.000 0.000 0.256 24 N C -2.063 173.596 175.510 0.248 0.000 1.268 24 N CA -0.676 52.469 53.050 0.159 0.000 0.887 24 N CB 1.457 39.995 38.487 0.085 0.000 1.575 24 N HN 0.142 nan 8.380 nan 0.000 0.496 25 F N 0.928 120.882 119.950 0.007 0.000 2.790 25 F HA 0.535 5.062 4.527 -0.000 0.000 0.347 25 F C -0.204 175.560 175.800 -0.060 0.000 1.252 25 F CA -0.329 57.628 58.000 -0.071 0.000 1.109 25 F CB 0.396 39.384 39.000 -0.020 0.000 1.205 25 F HN 0.567 nan 8.300 nan 0.000 0.510 26 A N 1.311 124.080 122.820 -0.085 0.000 2.491 26 A HA 0.255 4.575 4.320 -0.000 0.000 0.261 26 A C 0.893 178.347 177.584 -0.216 0.000 1.101 26 A CA 0.375 52.348 52.037 -0.106 0.000 0.772 26 A CB -0.223 18.753 19.000 -0.041 0.000 1.043 26 A HN 0.599 nan 8.150 nan 0.000 0.501 27 N N 1.134 119.700 118.700 -0.223 0.000 2.815 27 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 27 N C 0.958 176.263 175.510 -0.342 0.000 1.114 27 N CA 1.773 54.690 53.050 -0.223 0.000 0.717 27 N CB -1.210 37.191 38.487 -0.144 0.000 1.074 27 N HN 2.030 nan 8.380 nan 0.000 0.555 28 G N -1.729 106.693 108.800 -0.629 0.000 2.184 28 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.264 28 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.264 28 G C 0.097 174.592 174.900 -0.675 0.000 0.975 28 G CA 0.493 45.151 45.100 -0.737 0.000 0.642 28 G HN 0.474 nan 8.290 nan 0.000 0.536 29 V N 1.740 121.329 119.914 -0.542 0.000 2.353 29 V HA 0.664 4.784 4.120 -0.000 0.000 0.264 29 V C 0.923 176.779 176.094 -0.396 0.000 1.049 29 V CA -0.263 61.834 62.300 -0.338 0.000 0.896 29 V CB 0.826 32.542 31.823 -0.177 0.000 1.025 29 V HN 0.984 nan 8.190 nan 0.000 0.475 30 A N 4.786 127.369 122.820 -0.394 0.000 2.401 30 A HA 0.587 4.907 4.320 -0.000 0.000 0.259 30 A C 0.105 177.484 177.584 -0.341 0.000 1.103 30 A CA -0.243 51.454 52.037 -0.566 0.000 0.789 30 A CB 0.439 18.850 19.000 -0.981 0.000 1.035 30 A HN 0.870 nan 8.150 nan 0.000 0.491 31 E N 2.261 122.328 120.200 -0.223 0.000 2.288 31 E HA 0.510 4.860 4.350 -0.000 0.000 0.268 31 E C -1.715 174.926 176.600 0.067 0.000 0.885 31 E CA -0.608 55.821 56.400 0.048 0.000 0.767 31 E CB 1.295 31.054 29.700 0.099 0.000 1.220 31 E HN 0.737 nan 8.360 nan 0.000 0.427 32 W N 5.372 126.833 121.300 0.269 0.000 2.839 32 W HA 0.497 5.157 4.660 -0.000 0.000 0.334 32 W C -0.400 176.170 176.519 0.085 0.000 1.064 32 W CA -0.731 56.718 57.345 0.173 0.000 1.236 32 W CB 1.595 31.152 29.460 0.162 0.000 1.405 32 W HN 0.492 nan 8.180 nan 0.000 0.478 33 I N -0.052 120.662 120.570 0.240 0.000 2.865 33 I HA 0.627 4.797 4.170 -0.000 0.000 0.302 33 I C 0.231 176.404 176.117 0.093 0.000 1.140 33 I CA -0.831 60.564 61.300 0.159 0.000 1.021 33 I CB 1.977 40.051 38.000 0.124 0.000 1.233 33 I HN 0.207 nan 8.210 nan 0.000 0.427 34 S N 2.100 117.859 115.700 0.098 0.000 2.655 34 S HA 0.259 4.729 4.470 -0.000 0.000 0.265 34 S C 0.384 175.014 174.600 0.050 0.000 1.240 34 S CA -0.524 57.707 58.200 0.052 0.000 0.986 34 S CB 1.373 64.637 63.200 0.107 0.000 0.985 34 S HN 0.754 nan 8.310 nan 0.000 0.562 35 S N 1.969 117.684 115.700 0.024 0.000 3.530 35 S HA 0.308 4.778 4.470 -0.000 0.000 0.279 35 S C -0.477 174.141 174.600 0.030 0.000 1.280 35 S CA -0.595 57.617 58.200 0.020 0.000 0.946 35 S CB -1.882 61.319 63.200 0.002 0.000 1.501 35 S HN 0.646 nan 8.310 nan 0.000 0.498 36 N N 0.545 119.269 118.700 0.039 0.000 3.316 36 N HA 0.310 5.050 4.740 -0.000 0.000 0.300 36 N C -1.119 174.403 175.510 0.020 0.000 1.567 36 N CA -0.614 52.456 53.050 0.033 0.000 0.821 36 N CB 1.461 39.980 38.487 0.053 0.000 1.748 36 N HN 0.528 nan 8.380 nan 0.000 0.603 37 S N -0.366 115.338 115.700 0.006 0.000 2.601 37 S HA 0.314 4.784 4.470 -0.000 0.000 0.271 37 S C 0.979 175.584 174.600 0.007 0.000 1.305 37 S CA -0.485 57.715 58.200 -0.001 0.000 1.022 37 S CB 1.389 64.577 63.200 -0.020 0.000 0.940 37 S HN 0.446 nan 8.310 nan 0.000 0.525 38 R N 0.894 121.402 120.500 0.013 0.000 2.241 38 R HA -0.059 4.281 4.340 -0.000 0.000 0.224 38 R C 2.150 178.460 176.300 0.017 0.000 1.101 38 R CA 1.214 57.329 56.100 0.025 0.000 0.995 38 R CB -0.500 29.820 30.300 0.033 0.000 0.870 38 R HN 0.891 nan 8.270 nan 0.000 0.463 39 S N -0.186 115.513 115.700 -0.002 0.000 2.496 39 S HA -0.043 4.427 4.470 -0.000 0.000 0.224 39 S C 1.480 176.060 174.600 -0.033 0.000 0.996 39 S CA 0.349 58.542 58.200 -0.011 0.000 0.927 39 S CB 0.305 63.485 63.200 -0.033 0.000 0.774 39 S HN 0.325 nan 8.310 nan 0.000 0.524 40 Q N 0.283 120.059 119.800 -0.040 0.000 2.164 40 Q HA 0.499 4.839 4.340 -0.000 0.000 0.226 40 Q C 0.306 176.277 176.000 -0.048 0.000 0.813 40 Q CA -0.054 55.715 55.803 -0.057 0.000 0.978 40 Q CB 1.098 29.799 28.738 -0.062 0.000 1.149 40 Q HN 0.622 nan 8.270 nan 0.000 0.489 41 A N 0.380 123.193 122.820 -0.011 0.000 2.304 41 A HA 0.401 4.721 4.320 -0.000 0.000 0.271 41 A C -1.022 176.570 177.584 0.013 0.000 1.091 41 A CA -0.200 51.866 52.037 0.049 0.000 0.812 41 A CB 0.209 19.255 19.000 0.076 0.000 1.056 41 A HN 0.191 nan 8.150 nan 0.000 0.489 42 Y N 0.598 120.900 120.300 0.003 0.000 2.336 42 Y HA 0.450 5.000 4.550 -0.000 0.000 0.335 42 Y C 0.627 176.547 175.900 0.033 0.000 1.046 42 Y CA 0.567 58.668 58.100 0.001 0.000 1.198 42 Y CB 1.139 39.587 38.460 -0.020 0.000 1.182 42 Y HN 0.666 nan 8.280 nan 0.000 0.502 43 K N 2.230 122.734 120.400 0.174 0.000 2.371 43 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 43 K C -1.959 174.775 176.600 0.222 0.000 0.934 43 K CA -0.740 55.661 56.287 0.190 0.000 0.798 43 K CB 1.566 34.155 32.500 0.149 0.000 1.204 43 K HN 0.452 nan 8.250 nan 0.000 0.427 44 V N 2.640 122.745 119.914 0.317 0.000 2.623 44 V HA 0.391 4.511 4.120 -0.000 0.000 0.304 44 V C -0.671 175.741 176.094 0.530 0.000 1.054 44 V CA -0.797 61.732 62.300 0.382 0.000 0.882 44 V CB 1.729 33.781 31.823 0.382 0.000 1.002 44 V HN 1.006 nan 8.190 nan 0.000 0.424 45 T N 0.443 115.230 114.554 0.388 0.000 2.908 45 T HA 0.776 5.126 4.350 -0.000 0.000 0.290 45 T C -0.794 174.105 174.700 0.332 0.000 1.034 45 T CA -0.789 61.513 62.100 0.337 0.000 1.010 45 T CB 1.878 70.855 68.868 0.181 0.000 1.068 45 T HN 0.841 nan 8.240 nan 0.000 0.481 46 C N 2.708 122.183 119.300 0.291 0.000 2.811 46 C HA 0.873 5.333 4.460 -0.000 0.000 0.352 46 C C -0.912 174.152 174.990 0.124 0.000 1.098 46 C CA -0.011 59.163 59.018 0.259 0.000 1.295 46 C CB 0.536 28.525 27.740 0.414 0.000 1.758 46 C HN 1.392 nan 8.230 nan 0.000 0.488 47 S N 4.075 119.836 115.700 0.102 0.000 2.556 47 S HA 0.883 5.353 4.470 -0.000 0.000 0.271 47 S C -1.320 173.259 174.600 -0.034 0.000 1.135 47 S CA -0.624 57.576 58.200 0.001 0.000 0.858 47 S CB 1.311 64.477 63.200 -0.056 0.000 1.114 47 S HN 1.119 nan 8.310 nan 0.000 0.468 48 V N 1.431 121.258 119.914 -0.145 0.000 2.769 48 V HA 0.909 5.029 4.120 -0.000 0.000 0.312 48 V C -0.186 175.765 176.094 -0.238 0.000 1.061 48 V CA -0.942 61.147 62.300 -0.351 0.000 0.931 48 V CB 1.460 32.946 31.823 -0.562 0.000 1.010 48 V HN 1.244 nan 8.190 nan 0.000 0.433 49 R N 1.984 122.340 120.500 -0.241 0.000 2.712 49 R HA 0.544 4.884 4.340 -0.000 0.000 0.272 49 R C -1.372 174.840 176.300 -0.146 0.000 1.032 49 R CA -0.977 55.028 56.100 -0.158 0.000 0.874 49 R CB 1.936 32.168 30.300 -0.113 0.000 1.256 49 R HN 0.567 nan 8.270 nan 0.000 0.468 50 Q N 1.462 121.195 119.800 -0.111 0.000 2.452 50 Q HA 0.126 4.466 4.340 -0.000 0.000 0.230 50 Q C 0.411 176.366 176.000 -0.075 0.000 1.180 50 Q CA 0.198 55.944 55.803 -0.095 0.000 0.914 50 Q CB 0.920 29.609 28.738 -0.081 0.000 1.408 50 Q HN 0.765 nan 8.270 nan 0.000 0.520 51 S N 1.501 117.159 115.700 -0.071 0.000 2.419 51 S HA -0.059 4.411 4.470 -0.000 0.000 0.233 51 S C 0.752 175.328 174.600 -0.040 0.000 1.016 51 S CA 0.685 58.855 58.200 -0.050 0.000 0.974 51 S CB -0.176 63.000 63.200 -0.040 0.000 0.786 51 S HN 0.667 nan 8.310 nan 0.000 0.492 52 S N -1.087 114.586 115.700 -0.045 0.000 2.703 52 S HA 0.778 5.248 4.470 -0.000 0.000 0.273 52 S C 0.732 175.304 174.600 -0.048 0.000 1.178 52 S CA -0.407 57.772 58.200 -0.036 0.000 0.838 52 S CB 0.714 63.900 63.200 -0.024 0.000 1.178 52 S HN 0.510 nan 8.310 nan 0.000 0.494 53 A N 0.223 123.019 122.820 -0.039 0.000 1.933 53 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 53 A C 2.046 179.583 177.584 -0.079 0.000 1.175 53 A CA 2.083 54.092 52.037 -0.048 0.000 0.628 53 A CB -1.062 17.923 19.000 -0.024 0.000 0.814 53 A HN 0.745 nan 8.150 nan 0.000 0.444 54 Q N -0.399 119.363 119.800 -0.063 0.000 2.402 54 Q HA 0.119 4.459 4.340 -0.000 0.000 0.206 54 Q C -0.377 175.545 176.000 -0.130 0.000 0.919 54 Q CA 0.358 56.103 55.803 -0.096 0.000 0.923 54 Q CB 0.286 29.034 28.738 0.016 0.000 1.048 54 Q HN 0.657 nan 8.270 nan 0.000 0.515 55 N N -0.349 118.298 118.700 -0.087 0.000 2.380 55 N HA 0.424 5.164 4.740 -0.000 0.000 0.290 55 N C -1.085 174.375 175.510 -0.083 0.000 1.236 55 N CA -0.561 52.445 53.050 -0.074 0.000 0.780 55 N CB 1.572 40.041 38.487 -0.031 0.000 1.438 55 N HN -0.060 nan 8.380 nan 0.000 0.491 56 R N 0.416 120.869 120.500 -0.077 0.000 2.803 56 R HA 0.455 4.795 4.340 -0.000 0.000 0.276 56 R C -0.650 175.596 176.300 -0.090 0.000 0.978 56 R CA -0.729 55.305 56.100 -0.110 0.000 0.939 56 R CB 2.464 32.683 30.300 -0.134 0.000 1.179 56 R HN 0.477 nan 8.270 nan 0.000 0.472 57 K N 2.434 122.749 120.400 -0.141 0.000 2.541 57 K HA 0.262 4.582 4.320 -0.000 0.000 0.250 57 K C -1.655 174.862 176.600 -0.139 0.000 0.950 57 K CA -0.529 55.714 56.287 -0.075 0.000 0.805 57 K CB 1.155 33.635 32.500 -0.034 0.000 1.166 57 K HN 0.458 nan 8.250 nan 0.000 0.430 58 Y N 1.457 121.758 120.300 0.002 0.000 2.308 58 Y HA 0.243 4.793 4.550 -0.000 0.000 0.329 58 Y C 0.227 176.137 175.900 0.016 0.000 1.111 58 Y CA 0.016 58.121 58.100 0.010 0.000 1.179 58 Y CB 2.147 40.616 38.460 0.014 0.000 1.201 58 Y HN 0.397 nan 8.280 nan 0.000 0.483 59 T N 5.729 120.379 114.554 0.161 0.000 2.833 59 T HA 0.550 4.900 4.350 -0.000 0.000 0.297 59 T C -0.517 174.266 174.700 0.138 0.000 1.015 59 T CA -0.504 61.664 62.100 0.114 0.000 0.963 59 T CB 0.050 68.954 68.868 0.061 0.000 0.955 59 T HN 0.357 nan 8.240 nan 0.000 0.449 60 I N 3.469 124.117 120.570 0.130 0.000 2.389 60 I HA 0.460 4.630 4.170 -0.000 0.000 0.288 60 I C -0.007 176.184 176.117 0.124 0.000 0.999 60 I CA -0.829 60.552 61.300 0.135 0.000 1.129 60 I CB 1.700 39.763 38.000 0.105 0.000 1.288 60 I HN 0.258 nan 8.210 nan 0.000 0.444 61 K N 5.264 125.752 120.400 0.147 0.000 2.270 61 K HA 0.782 5.102 4.320 -0.000 0.000 0.255 61 K C -1.338 175.359 176.600 0.161 0.000 0.936 61 K CA -0.743 55.631 56.287 0.146 0.000 0.809 61 K CB 2.982 35.569 32.500 0.145 0.000 1.131 61 K HN 0.261 nan 8.250 nan 0.000 0.427 62 V N 2.385 122.384 119.914 0.142 0.000 2.638 62 V HA 0.293 4.413 4.120 -0.000 0.000 0.306 62 V C -0.875 175.265 176.094 0.077 0.000 1.052 62 V CA -0.859 61.516 62.300 0.125 0.000 0.885 62 V CB 1.958 33.846 31.823 0.108 0.000 0.999 62 V HN 0.747 nan 8.190 nan 0.000 0.424 63 E N 2.785 123.007 120.200 0.037 0.000 2.176 63 E HA 0.663 5.013 4.350 -0.000 0.000 0.267 63 E C -1.492 175.010 176.600 -0.163 0.000 0.893 63 E CA -0.534 55.794 56.400 -0.121 0.000 0.761 63 E CB 2.583 32.227 29.700 -0.093 0.000 1.133 63 E HN 0.440 nan 8.360 nan 0.000 0.409 64 V N 5.109 124.865 119.914 -0.263 0.000 2.487 64 V HA 0.382 4.502 4.120 -0.000 0.000 0.298 64 V C -2.184 173.686 176.094 -0.373 0.000 1.028 64 V CA -1.901 60.195 62.300 -0.339 0.000 0.860 64 V CB 1.690 33.415 31.823 -0.164 0.000 0.991 64 V HN 0.595 nan 8.190 nan 0.000 0.427 65 P HA 0.226 nan 4.420 nan 0.000 0.278 65 P C -0.954 176.271 177.300 -0.125 0.000 1.238 65 P CA -0.657 62.284 63.100 -0.266 0.000 0.794 65 P CB 1.259 32.778 31.700 -0.301 0.000 0.955 66 K N 2.431 122.849 120.400 0.029 0.000 2.349 66 K HA 0.180 4.500 4.320 -0.000 0.000 0.288 66 K C 0.478 177.179 176.600 0.169 0.000 1.058 66 K CA -0.371 55.953 56.287 0.062 0.000 0.953 66 K CB 0.417 32.921 32.500 0.007 0.000 0.997 66 K HN 0.138 nan 8.250 nan 0.000 0.477 67 V N 3.529 123.504 119.914 0.102 0.000 2.825 67 V HA 0.045 4.165 4.120 -0.000 0.000 0.246 67 V C 0.721 176.902 176.094 0.145 0.000 1.068 67 V CA 0.703 63.077 62.300 0.123 0.000 1.088 67 V CB 0.037 31.913 31.823 0.090 0.000 0.733 67 V HN 0.886 nan 8.190 nan 0.000 0.468 68 A N 1.066 123.952 122.820 0.109 0.000 2.522 68 A HA 0.369 4.689 4.320 -0.000 0.000 0.256 68 A C 1.337 179.018 177.584 0.161 0.000 1.086 68 A CA 0.850 52.942 52.037 0.093 0.000 0.763 68 A CB -0.625 18.396 19.000 0.035 0.000 1.024 68 A HN 1.392 nan 8.150 nan 0.000 0.502 69 T N -0.803 113.843 114.554 0.153 0.000 5.888 69 T HA -0.286 4.064 4.350 -0.000 0.000 0.275 69 T C 0.236 175.095 174.700 0.266 0.000 2.123 69 T CA 1.512 63.726 62.100 0.190 0.000 3.523 69 T CB -2.421 66.560 68.868 0.187 0.000 1.240 69 T HN 1.449 nan 8.240 nan 0.000 1.133 70 Q N 0.864 120.808 119.800 0.240 0.000 2.352 70 Q HA 0.391 4.731 4.340 -0.000 0.000 0.260 70 Q C -0.801 175.177 176.000 -0.037 0.000 0.976 70 Q CA 0.335 56.181 55.803 0.073 0.000 0.881 70 Q CB 0.686 29.482 28.738 0.096 0.000 1.235 70 Q HN 0.506 nan 8.270 nan 0.000 0.419 71 T N 4.100 118.561 114.554 -0.154 0.000 2.853 71 T HA 0.237 4.587 4.350 -0.000 0.000 0.317 71 T C -0.477 174.152 174.700 -0.117 0.000 1.059 71 T CA -0.543 61.491 62.100 -0.110 0.000 0.954 71 T CB 0.742 69.538 68.868 -0.120 0.000 0.994 71 T HN 0.473 nan 8.240 nan 0.000 0.479 72 V N 3.483 123.357 119.914 -0.067 0.000 2.506 72 V HA 0.255 4.375 4.120 -0.000 0.000 0.296 72 V C 1.625 177.684 176.094 -0.059 0.000 1.004 72 V CA 1.277 63.545 62.300 -0.054 0.000 1.150 72 V CB -0.299 31.510 31.823 -0.024 0.000 0.911 72 V HN 1.225 nan 8.190 nan 0.000 0.476 73 G N 3.490 112.250 108.800 -0.067 0.000 2.179 73 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.260 73 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.260 73 G C 0.493 175.346 174.900 -0.078 0.000 0.977 73 G CA -0.010 45.054 45.100 -0.060 0.000 0.641 73 G HN 1.343 nan 8.290 nan 0.000 0.533 74 G N -1.278 107.454 108.800 -0.114 0.000 2.522 74 G HA2 0.620 4.580 3.960 -0.000 0.000 0.304 74 G HA3 0.620 4.580 3.960 -0.000 0.000 0.304 74 G C -0.163 174.641 174.900 -0.160 0.000 1.210 74 G CA -0.047 44.975 45.100 -0.129 0.000 0.960 74 G HN 0.872 nan 8.290 nan 0.000 0.497 75 V N 1.062 120.891 119.914 -0.143 0.000 2.348 75 V HA 0.264 4.384 4.120 -0.000 0.000 0.270 75 V C -0.269 175.706 176.094 -0.198 0.000 1.037 75 V CA -0.236 61.981 62.300 -0.139 0.000 0.872 75 V CB 0.617 32.393 31.823 -0.079 0.000 1.002 75 V HN 0.714 nan 8.190 nan 0.000 0.464 76 E N 5.814 125.834 120.200 -0.301 0.000 2.155 76 E HA 0.558 4.908 4.350 -0.000 0.000 0.264 76 E C -1.286 175.212 176.600 -0.171 0.000 0.886 76 E CA -0.714 55.420 56.400 -0.444 0.000 0.752 76 E CB 1.885 30.824 29.700 -1.270 0.000 1.133 76 E HN 0.302 nan 8.360 nan 0.000 0.414 77 L N 3.614 124.859 121.223 0.036 0.000 2.333 77 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 77 L C -1.972 175.048 176.870 0.249 0.000 1.010 77 L CA -2.289 52.634 54.840 0.139 0.000 0.818 77 L CB 0.720 42.823 42.059 0.074 0.000 1.306 77 L HN 0.483 nan 8.230 nan 0.000 0.430 78 P HA 0.234 nan 4.420 nan 0.000 0.277 78 P C 0.928 178.377 177.300 0.249 0.000 1.240 78 P CA -0.490 62.713 63.100 0.171 0.000 0.798 78 P CB 1.633 33.400 31.700 0.112 0.000 0.979 79 V N 1.930 121.955 119.914 0.185 0.000 2.324 79 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 79 V C 2.601 178.840 176.094 0.241 0.000 1.060 79 V CA 2.705 65.130 62.300 0.208 0.000 1.042 79 V CB -1.544 30.367 31.823 0.146 0.000 0.650 79 V HN 0.781 nan 8.190 nan 0.000 0.450 80 A N -0.380 122.551 122.820 0.186 0.000 2.070 80 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 80 A C 2.261 179.911 177.584 0.111 0.000 1.159 80 A CA 1.725 53.866 52.037 0.174 0.000 0.656 80 A CB -0.480 18.584 19.000 0.107 0.000 0.800 80 A HN 0.602 nan 8.150 nan 0.000 0.453 81 A N -2.466 120.395 122.820 0.068 0.000 2.169 81 A HA 0.136 4.456 4.320 -0.000 0.000 0.212 81 A C 1.340 178.718 177.584 -0.344 0.000 1.153 81 A CA 0.532 52.481 52.037 -0.147 0.000 0.756 81 A CB -0.506 18.367 19.000 -0.212 0.000 0.813 81 A HN 0.705 nan 8.150 nan 0.000 0.471 82 W N -0.073 121.227 121.300 0.000 0.000 3.005 82 W HA 0.381 5.041 4.660 -0.000 0.000 0.374 82 W C 0.354 176.823 176.519 -0.083 0.000 1.076 82 W CA -0.332 56.992 57.345 -0.034 0.000 1.794 82 W CB 0.574 30.016 29.460 -0.030 0.000 1.113 82 W HN -0.011 nan 8.180 nan 0.000 0.584 83 R N -0.255 120.278 120.500 0.054 0.000 2.698 83 R HA 0.589 4.929 4.340 -0.000 0.000 0.275 83 R C -0.675 175.458 176.300 -0.279 0.000 1.001 83 R CA -0.735 55.269 56.100 -0.160 0.000 0.896 83 R CB 2.169 32.316 30.300 -0.254 0.000 1.218 83 R HN -0.316 nan 8.270 nan 0.000 0.462 84 S N 1.219 116.677 115.700 -0.403 0.000 2.501 84 S HA 0.551 5.021 4.470 -0.000 0.000 0.301 84 S C -1.422 172.887 174.600 -0.485 0.000 1.096 84 S CA -0.540 57.493 58.200 -0.278 0.000 1.063 84 S CB 0.778 63.899 63.200 -0.131 0.000 1.042 84 S HN 0.346 nan 8.310 nan 0.000 0.494 85 Y N 1.733 122.042 120.300 0.015 0.000 2.350 85 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 85 Y C -0.418 175.500 175.900 0.029 0.000 0.961 85 Y CA -0.974 57.142 58.100 0.026 0.000 1.100 85 Y CB 1.191 39.666 38.460 0.025 0.000 1.179 85 Y HN 0.441 nan 8.280 nan 0.000 0.454 86 L N 4.555 125.869 121.223 0.152 0.000 2.313 86 L HA 0.554 4.894 4.340 -0.000 0.000 0.283 86 L C -1.128 175.813 176.870 0.119 0.000 1.013 86 L CA -0.459 54.448 54.840 0.111 0.000 0.816 86 L CB 1.143 43.249 42.059 0.078 0.000 1.236 86 L HN 0.652 nan 8.230 nan 0.000 0.419 87 N N 6.168 124.926 118.700 0.097 0.000 2.524 87 N HA 0.431 5.171 4.740 -0.000 0.000 0.261 87 N C -1.527 174.024 175.510 0.067 0.000 0.998 87 N CA -0.254 52.847 53.050 0.085 0.000 0.915 87 N CB 1.204 39.735 38.487 0.073 0.000 1.187 87 N HN 0.691 nan 8.380 nan 0.000 0.507 88 M N 1.880 121.522 119.600 0.070 0.000 2.294 88 M HA 0.357 4.836 4.480 -0.000 0.000 0.335 88 M C -0.595 175.746 176.300 0.069 0.000 1.079 88 M CA -0.436 54.900 55.300 0.061 0.000 0.982 88 M CB 1.928 34.562 32.600 0.055 0.000 1.651 88 M HN 0.157 nan 8.290 nan 0.000 0.437 89 E N 3.402 123.639 120.200 0.061 0.000 2.255 89 E HA 0.366 4.716 4.350 -0.000 0.000 0.256 89 E C -1.688 174.956 176.600 0.072 0.000 0.887 89 E CA -0.747 55.695 56.400 0.069 0.000 0.782 89 E CB 2.675 32.405 29.700 0.050 0.000 1.214 89 E HN 0.369 nan 8.360 nan 0.000 0.417 90 L N 2.656 123.945 121.223 0.109 0.000 2.287 90 L HA 0.363 4.703 4.340 -0.000 0.000 0.287 90 L C -0.633 176.314 176.870 0.129 0.000 1.022 90 L CA 0.029 54.936 54.840 0.112 0.000 0.814 90 L CB 1.621 43.751 42.059 0.118 0.000 1.217 90 L HN 0.305 nan 8.230 nan 0.000 0.420 91 T N 6.946 121.550 114.554 0.084 0.000 2.743 91 T HA 0.587 4.937 4.350 -0.000 0.000 0.292 91 T C -0.160 174.581 174.700 0.068 0.000 0.972 91 T CA -0.033 62.104 62.100 0.063 0.000 0.967 91 T CB 0.218 69.109 68.868 0.039 0.000 0.926 91 T HN 0.392 nan 8.240 nan 0.000 0.459 92 I N 5.737 126.348 120.570 0.069 0.000 2.410 92 I HA 0.328 4.498 4.170 -0.000 0.000 0.286 92 I C -2.428 173.703 176.117 0.024 0.000 1.009 92 I CA -2.788 58.551 61.300 0.066 0.000 1.111 92 I CB 2.173 40.236 38.000 0.106 0.000 1.262 92 I HN 0.280 nan 8.210 nan 0.000 0.443 93 P HA 0.048 nan 4.420 nan 0.000 0.266 93 P C 1.224 178.453 177.300 -0.119 0.000 1.195 93 P CA -0.096 63.000 63.100 -0.006 0.000 0.768 93 P CB 0.526 32.311 31.700 0.142 0.000 0.838 94 I N -1.668 118.692 120.570 -0.349 0.000 2.800 94 I HA -0.197 3.973 4.170 -0.000 0.000 0.266 94 I C 0.716 176.583 176.117 -0.417 0.000 1.249 94 I CA 1.518 62.569 61.300 -0.415 0.000 1.458 94 I CB -0.861 36.835 38.000 -0.507 0.000 1.093 94 I HN 0.161 nan 8.210 nan 0.000 0.466 95 F N 2.155 122.112 119.950 0.013 0.000 2.789 95 F HA 0.411 4.938 4.527 -0.000 0.000 0.300 95 F C 1.834 177.643 175.800 0.015 0.000 1.132 95 F CA -0.071 57.936 58.000 0.012 0.000 1.404 95 F CB -0.340 38.666 39.000 0.009 0.000 1.114 95 F HN 0.016 nan 8.300 nan 0.000 0.584 96 A N 1.361 124.261 122.820 0.134 0.000 2.492 96 A HA 0.374 4.694 4.320 -0.000 0.000 0.254 96 A C 0.753 178.379 177.584 0.071 0.000 1.091 96 A CA -0.039 52.057 52.037 0.099 0.000 0.768 96 A CB -0.365 18.680 19.000 0.076 0.000 1.028 96 A HN 0.305 nan 8.150 nan 0.000 0.498 97 T N 0.755 115.349 114.554 0.065 0.000 2.810 97 T HA 0.216 4.566 4.350 -0.000 0.000 0.277 97 T C 1.026 175.750 174.700 0.039 0.000 0.973 97 T CA -0.200 61.929 62.100 0.049 0.000 0.949 97 T CB 0.360 69.255 68.868 0.045 0.000 1.075 97 T HN 0.477 nan 8.240 nan 0.000 0.537 98 N N 0.353 119.072 118.700 0.031 0.000 2.149 98 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 98 N C 2.147 177.668 175.510 0.018 0.000 1.019 98 N CA 1.429 54.494 53.050 0.024 0.000 0.857 98 N CB -0.694 37.805 38.487 0.020 0.000 0.997 98 N HN 0.588 nan 8.380 nan 0.000 0.426 99 S N 0.522 116.233 115.700 0.018 0.000 2.356 99 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 99 S C 1.208 175.817 174.600 0.015 0.000 1.032 99 S CA 1.023 59.232 58.200 0.014 0.000 1.005 99 S CB -0.268 62.940 63.200 0.015 0.000 0.867 99 S HN 0.369 nan 8.310 nan 0.000 0.449 100 D N 0.940 121.354 120.400 0.024 0.000 2.117 100 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 100 D C 2.015 178.328 176.300 0.021 0.000 0.987 100 D CA 0.917 54.933 54.000 0.027 0.000 0.829 100 D CB -0.466 40.360 40.800 0.044 0.000 0.961 100 D HN 0.366 nan 8.370 nan 0.000 0.460 101 C N 0.911 120.224 119.300 0.022 0.000 2.435 101 C HA -0.037 4.423 4.460 -0.000 0.000 0.279 101 C C 2.569 177.552 174.990 -0.012 0.000 1.321 101 C CA 0.203 59.227 59.018 0.010 0.000 1.752 101 C CB -0.705 27.047 27.740 0.019 0.000 1.959 101 C HN 0.385 nan 8.230 nan 0.000 0.500 102 E N 0.395 120.590 120.200 -0.008 0.000 2.106 102 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 102 E C 1.995 178.585 176.600 -0.018 0.000 0.984 102 E CA 0.798 57.187 56.400 -0.018 0.000 0.806 102 E CB -0.186 29.507 29.700 -0.011 0.000 0.750 102 E HN 0.537 nan 8.360 nan 0.000 0.458 103 L N 0.991 122.209 121.223 -0.008 0.000 2.056 103 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 103 L C 2.072 178.936 176.870 -0.010 0.000 1.078 103 L CA 1.346 56.182 54.840 -0.007 0.000 0.749 103 L CB -0.088 41.972 42.059 0.001 0.000 0.901 103 L HN 0.099 nan 8.230 nan 0.000 0.433 104 I N -1.631 118.933 120.570 -0.009 0.000 2.361 104 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 104 I C 2.236 178.335 176.117 -0.030 0.000 1.133 104 I CA 0.963 62.256 61.300 -0.013 0.000 1.413 104 I CB -0.304 37.692 38.000 -0.006 0.000 1.073 104 I HN 0.098 nan 8.210 nan 0.000 0.424 105 V N 0.694 120.582 119.914 -0.042 0.000 2.379 105 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 105 V C 2.395 178.462 176.094 -0.044 0.000 1.044 105 V CA 1.674 63.939 62.300 -0.059 0.000 1.036 105 V CB -0.572 31.208 31.823 -0.072 0.000 0.664 105 V HN 0.358 nan 8.190 nan 0.000 0.453 106 K N 0.299 120.679 120.400 -0.033 0.000 2.103 106 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 106 K C 2.282 178.869 176.600 -0.022 0.000 1.048 106 K CA 1.489 57.761 56.287 -0.026 0.000 0.930 106 K CB -0.403 32.085 32.500 -0.020 0.000 0.716 106 K HN 0.477 nan 8.250 nan 0.000 0.444 107 A N 1.182 123.991 122.820 -0.019 0.000 1.933 107 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 107 A C 2.094 179.668 177.584 -0.017 0.000 1.175 107 A CA 1.485 53.513 52.037 -0.014 0.000 0.628 107 A CB -0.415 18.579 19.000 -0.009 0.000 0.814 107 A HN 0.193 nan 8.150 nan 0.000 0.444 108 M N -1.045 118.541 119.600 -0.023 0.000 2.175 108 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 108 M C 2.388 178.673 176.300 -0.025 0.000 1.063 108 M CA 1.483 56.768 55.300 -0.025 0.000 1.119 108 M CB -0.441 32.137 32.600 -0.037 0.000 1.377 108 M HN 0.497 nan 8.290 nan 0.000 0.415 109 Q N -0.057 119.726 119.800 -0.029 0.000 2.079 109 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 109 Q C 2.263 178.252 176.000 -0.019 0.000 0.974 109 Q CA 1.412 57.199 55.803 -0.027 0.000 0.840 109 Q CB -0.404 28.315 28.738 -0.031 0.000 0.898 109 Q HN 0.666 nan 8.270 nan 0.000 0.430 110 G N 1.281 110.070 108.800 -0.018 0.000 2.418 110 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 110 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 110 G C 1.407 176.300 174.900 -0.012 0.000 1.158 110 G CA 0.575 45.667 45.100 -0.014 0.000 0.771 110 G HN 0.260 nan 8.290 nan 0.000 0.545 111 L N 0.027 121.243 121.223 -0.011 0.000 2.127 111 L HA 0.116 4.456 4.340 -0.000 0.000 0.211 111 L C 2.156 179.022 176.870 -0.007 0.000 1.089 111 L CA 1.407 56.242 54.840 -0.009 0.000 0.757 111 L CB -0.030 42.025 42.059 -0.007 0.000 0.899 111 L HN 0.201 nan 8.230 nan 0.000 0.434 112 L N -1.102 120.116 121.223 -0.008 0.000 2.693 112 L HA 0.141 4.480 4.340 -0.000 0.000 0.235 112 L C 0.898 177.766 176.870 -0.004 0.000 1.127 112 L CA -0.268 54.569 54.840 -0.004 0.000 0.914 112 L CB -0.267 41.790 42.059 -0.003 0.000 1.193 112 L HN 0.076 nan 8.230 nan 0.000 0.502 113 K N 1.318 121.714 120.400 -0.007 0.000 2.436 113 K HA -0.020 4.300 4.320 -0.000 0.000 0.275 113 K C -0.251 176.346 176.600 -0.005 0.000 0.999 113 K CA -0.353 55.930 56.287 -0.007 0.000 0.980 113 K CB 0.583 33.077 32.500 -0.009 0.000 0.919 113 K HN -0.096 nan 8.250 nan 0.000 0.484 114 D N 1.931 122.329 120.400 -0.003 0.000 2.488 114 D HA 0.058 4.698 4.640 -0.000 0.000 0.238 114 D C 1.054 177.352 176.300 -0.003 0.000 1.138 114 D CA 1.765 55.764 54.000 -0.001 0.000 0.873 114 D CB 0.894 41.694 40.800 0.000 0.000 1.183 114 D HN 0.817 nan 8.370 nan 0.000 0.458 115 G N 2.659 111.457 108.800 -0.002 0.000 2.258 115 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.233 115 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.233 115 G C 0.591 175.484 174.900 -0.011 0.000 1.006 115 G CA -0.324 44.773 45.100 -0.005 0.000 0.620 115 G HN 0.517 nan 8.290 nan 0.000 0.511 116 N N 1.644 120.337 118.700 -0.012 0.000 2.467 116 N HA 0.422 5.162 4.740 -0.000 0.000 0.262 116 N C -1.026 174.471 175.510 -0.022 0.000 1.234 116 N CA -1.166 51.874 53.050 -0.017 0.000 0.952 116 N CB 0.926 39.405 38.487 -0.014 0.000 1.158 116 N HN 0.034 nan 8.380 nan 0.000 0.463 117 P HA -0.156 nan 4.420 nan 0.000 0.213 117 P C 1.417 178.700 177.300 -0.028 0.000 1.176 117 P CA 1.180 64.253 63.100 -0.045 0.000 0.919 117 P CB 0.204 31.872 31.700 -0.054 0.000 0.791 118 I N -0.179 120.381 120.570 -0.018 0.000 2.091 118 I HA -0.172 3.998 4.170 -0.000 0.000 0.239 118 I C -0.416 175.703 176.117 0.003 0.000 1.061 118 I CA 2.432 63.728 61.300 -0.005 0.000 1.317 118 I CB -3.192 34.807 38.000 -0.002 0.000 1.031 118 I HN 0.114 nan 8.210 nan 0.000 0.401 119 P HA -0.074 nan 4.420 nan 0.000 0.217 119 P C 1.809 179.116 177.300 0.012 0.000 1.150 119 P CA 1.396 64.501 63.100 0.009 0.000 0.832 119 P CB -0.022 31.682 31.700 0.006 0.000 0.787 120 S N 0.178 115.883 115.700 0.008 0.000 2.402 120 S HA -0.040 4.430 4.470 -0.000 0.000 0.229 120 S C 2.203 176.822 174.600 0.032 0.000 1.021 120 S CA 1.292 59.502 58.200 0.016 0.000 0.974 120 S CB -0.769 62.434 63.200 0.005 0.000 0.800 120 S HN 0.220 nan 8.310 nan 0.000 0.484 121 A N 1.296 124.133 122.820 0.029 0.000 1.898 121 A HA 0.119 4.439 4.320 -0.000 0.000 0.214 121 A C 2.027 179.639 177.584 0.047 0.000 1.183 121 A CA 0.734 52.804 52.037 0.054 0.000 0.622 121 A CB -0.555 18.471 19.000 0.043 0.000 0.824 121 A HN 0.448 nan 8.150 nan 0.000 0.444 122 I N -0.002 120.587 120.570 0.032 0.000 2.226 122 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 122 I C 2.862 178.994 176.117 0.025 0.000 1.100 122 I CA 1.143 62.459 61.300 0.027 0.000 1.374 122 I CB -0.235 37.778 38.000 0.022 0.000 1.057 122 I HN 0.340 nan 8.210 nan 0.000 0.413 123 A N 0.341 123.176 122.820 0.025 0.000 2.067 123 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 123 A C 2.117 179.715 177.584 0.024 0.000 1.158 123 A CA 1.527 53.578 52.037 0.023 0.000 0.661 123 A CB -0.460 18.553 19.000 0.022 0.000 0.801 123 A HN 0.428 nan 8.150 nan 0.000 0.452 124 A N -1.274 121.566 122.820 0.034 0.000 2.500 124 A HA 0.357 4.677 4.320 -0.000 0.000 0.267 124 A C 0.662 178.263 177.584 0.028 0.000 1.290 124 A CA 0.116 52.174 52.037 0.035 0.000 0.928 124 A CB -0.309 18.725 19.000 0.058 0.000 1.066 124 A HN 0.374 nan 8.150 nan 0.000 0.516 125 N N -0.076 118.638 118.700 0.023 0.000 2.725 125 N HA -0.134 4.606 4.740 -0.000 0.000 0.249 125 N C -0.190 175.334 175.510 0.023 0.000 1.103 125 N CA 1.255 54.314 53.050 0.014 0.000 0.707 125 N CB -1.225 37.261 38.487 -0.001 0.000 1.043 125 N HN 0.495 nan 8.380 nan 0.000 0.553 126 S N -1.706 114.024 115.700 0.050 0.000 2.759 126 S HA 0.883 5.353 4.470 -0.000 0.000 0.310 126 S C 0.939 175.596 174.600 0.094 0.000 1.123 126 S CA -0.131 58.118 58.200 0.082 0.000 0.959 126 S CB 2.302 65.598 63.200 0.161 0.000 1.172 126 S HN 0.395 nan 8.310 nan 0.000 0.539 127 G N -0.146 108.735 108.800 0.135 0.000 3.122 127 G HA2 0.629 4.589 3.960 -0.000 0.000 0.180 127 G HA3 0.629 4.589 3.960 -0.000 0.000 0.180 127 G C -1.084 173.908 174.900 0.153 0.000 1.279 127 G CA -0.553 44.613 45.100 0.111 0.000 0.987 127 G HN 0.490 nan 8.290 nan 0.000 0.589 128 I N 0.751 121.381 120.570 0.100 0.000 2.428 128 I HA 0.514 4.684 4.170 -0.000 0.000 0.296 128 I C -0.356 175.827 176.117 0.111 0.000 0.985 128 I CA -0.731 60.582 61.300 0.022 0.000 1.260 128 I CB 0.549 38.536 38.000 -0.020 0.000 1.389 128 I HN 0.684 nan 8.210 nan 0.000 0.484 129 Y N 0.000 120.300 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758