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 2b2d_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLSMKL 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 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 S N 0.576 116.303 115.700 0.045 0.000 2.198 2 S HA 0.156 4.626 4.470 -0.000 0.000 0.274 2 S C -0.409 174.244 174.600 0.088 0.000 0.714 2 S CA 0.299 58.532 58.200 0.055 0.000 0.863 2 S CB -0.909 62.314 63.200 0.038 0.000 1.258 2 S HN 0.846 nan 8.310 nan 0.000 0.412 3 N N 2.493 121.266 118.700 0.122 0.000 2.336 3 N HA 0.048 4.788 4.740 -0.000 0.000 0.189 3 N C 0.376 176.082 175.510 0.327 0.000 1.113 3 N CA -0.268 52.885 53.050 0.172 0.000 0.858 3 N CB 0.073 38.646 38.487 0.144 0.000 0.970 3 N HN 0.432 nan 8.380 nan 0.000 0.471 4 F N 3.963 123.952 119.950 0.065 0.000 2.705 4 F HA 0.168 4.695 4.527 -0.000 0.000 0.355 4 F C 0.423 176.275 175.800 0.086 0.000 1.172 4 F CA -0.834 57.186 58.000 0.034 0.000 1.332 4 F CB -1.178 37.658 39.000 -0.274 0.000 1.621 4 F HN -0.029 nan 8.300 nan 0.000 0.605 5 T N -0.373 114.360 114.554 0.300 0.000 2.932 5 T HA 0.461 4.811 4.350 -0.000 0.000 0.289 5 T C -0.306 174.650 174.700 0.426 0.000 1.039 5 T CA -1.004 61.207 62.100 0.185 0.000 1.024 5 T CB 1.661 70.616 68.868 0.145 0.000 1.090 5 T HN 0.464 nan 8.240 nan 0.000 0.496 6 Q N 1.207 121.172 119.800 0.275 0.000 2.392 6 Q HA 0.516 4.856 4.340 -0.000 0.000 0.262 6 Q C -0.815 175.380 176.000 0.324 0.000 1.003 6 Q CA -0.661 55.336 55.803 0.323 0.000 0.888 6 Q CB 0.183 28.987 28.738 0.109 0.000 1.260 6 Q HN 0.740 nan 8.270 nan 0.000 0.435 7 F N -1.548 118.408 119.950 0.010 0.000 2.726 7 F HA 0.696 5.223 4.527 -0.000 0.000 0.324 7 F C -1.523 174.224 175.800 -0.090 0.000 1.140 7 F CA -1.743 56.221 58.000 -0.060 0.000 0.964 7 F CB 0.671 39.598 39.000 -0.121 0.000 1.399 7 F HN 0.262 nan 8.300 nan 0.000 0.491 8 V N 2.871 122.759 119.914 -0.043 0.000 2.364 8 V HA 0.196 4.316 4.120 -0.000 0.000 0.272 8 V C 0.517 176.517 176.094 -0.156 0.000 1.036 8 V CA -0.242 61.959 62.300 -0.164 0.000 0.880 8 V CB 0.716 32.503 31.823 -0.060 0.000 0.991 8 V HN 0.890 nan 8.190 nan 0.000 0.460 9 L N 6.327 127.337 121.223 -0.355 0.000 2.084 9 L HA 0.231 4.571 4.340 -0.000 0.000 0.202 9 L C 0.784 177.566 176.870 -0.148 0.000 1.074 9 L CA 1.796 56.492 54.840 -0.241 0.000 0.757 9 L CB 0.440 42.276 42.059 -0.372 0.000 0.918 9 L HN 0.442 nan 8.230 nan 0.000 0.444 10 V N 1.192 120.971 119.914 -0.225 0.000 2.334 10 V HA 0.286 4.406 4.120 -0.000 0.000 0.281 10 V C -1.114 174.912 176.094 -0.114 0.000 1.016 10 V CA -0.818 61.393 62.300 -0.148 0.000 0.832 10 V CB 1.012 32.722 31.823 -0.189 0.000 0.999 10 V HN 0.240 nan 8.190 nan 0.000 0.439 11 D N 4.035 124.397 120.400 -0.062 0.000 2.329 11 D HA 0.289 4.929 4.640 -0.000 0.000 0.232 11 D C 0.207 176.489 176.300 -0.031 0.000 1.088 11 D CA -0.233 53.740 54.000 -0.046 0.000 0.835 11 D CB 0.913 41.696 40.800 -0.029 0.000 1.078 11 D HN 0.400 nan 8.370 nan 0.000 0.495 12 N N 3.110 121.791 118.700 -0.032 0.000 2.480 12 N HA 0.251 4.991 4.740 -0.000 0.000 0.281 12 N C 0.283 175.783 175.510 -0.016 0.000 1.381 12 N CA -0.066 52.972 53.050 -0.019 0.000 0.903 12 N CB 1.145 39.622 38.487 -0.018 0.000 1.274 12 N HN 0.705 nan 8.380 nan 0.000 0.505 13 G N 0.615 109.405 108.800 -0.017 0.000 2.333 13 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.296 13 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.296 13 G C 1.093 175.984 174.900 -0.015 0.000 1.059 13 G CA 0.735 45.827 45.100 -0.013 0.000 1.050 13 G HN 0.711 nan 8.290 nan 0.000 0.508 14 G N -0.753 108.035 108.800 -0.020 0.000 4.039 14 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.220 14 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.220 14 G C 1.346 176.233 174.900 -0.022 0.000 1.391 14 G CA 1.486 46.574 45.100 -0.021 0.000 0.920 14 G HN 2.463 nan 8.290 nan 0.000 0.599 15 T N 0.889 115.433 114.554 -0.017 0.000 2.754 15 T HA 0.534 4.884 4.350 -0.000 0.000 0.282 15 T C 1.459 176.149 174.700 -0.017 0.000 0.923 15 T CA 1.583 63.675 62.100 -0.014 0.000 1.164 15 T CB -0.228 68.635 68.868 -0.009 0.000 0.873 15 T HN 2.494 nan 8.240 nan 0.000 0.537 16 G N 3.961 112.749 108.800 -0.021 0.000 2.149 16 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.235 16 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.235 16 G C -0.278 174.597 174.900 -0.042 0.000 1.018 16 G CA -0.177 44.909 45.100 -0.023 0.000 0.728 16 G HN 0.776 nan 8.290 nan 0.000 0.508 17 D N -0.631 119.735 120.400 -0.055 0.000 2.362 17 D HA 0.450 5.090 4.640 -0.000 0.000 0.242 17 D C 0.568 176.789 176.300 -0.130 0.000 1.132 17 D CA 0.054 54.002 54.000 -0.085 0.000 0.907 17 D CB 1.681 42.435 40.800 -0.076 0.000 1.195 17 D HN 0.127 nan 8.370 nan 0.000 0.429 18 V N 2.209 121.999 119.914 -0.206 0.000 2.313 18 V HA 0.222 4.342 4.120 -0.000 0.000 0.278 18 V C 0.339 176.235 176.094 -0.330 0.000 1.017 18 V CA -0.493 61.614 62.300 -0.321 0.000 0.823 18 V CB 1.325 32.783 31.823 -0.608 0.000 1.010 18 V HN 0.447 nan 8.190 nan 0.000 0.443 19 T N 4.344 118.747 114.554 -0.252 0.000 2.875 19 T HA 0.531 4.881 4.350 -0.000 0.000 0.284 19 T C -0.458 174.078 174.700 -0.274 0.000 0.995 19 T CA -0.180 61.768 62.100 -0.254 0.000 1.060 19 T CB 1.829 70.607 68.868 -0.150 0.000 0.967 19 T HN 0.440 nan 8.240 nan 0.000 0.476 20 V N 2.442 122.125 119.914 -0.385 0.000 2.531 20 V HA 0.847 4.967 4.120 -0.000 0.000 0.301 20 V C -0.681 175.369 176.094 -0.072 0.000 1.034 20 V CA -0.585 61.556 62.300 -0.264 0.000 0.865 20 V CB 1.129 32.710 31.823 -0.404 0.000 0.995 20 V HN 1.088 nan 8.190 nan 0.000 0.424 21 A N 8.362 131.237 122.820 0.092 0.000 2.356 21 A HA 0.993 5.313 4.320 -0.000 0.000 0.323 21 A C -2.851 174.787 177.584 0.091 0.000 1.119 21 A CA -2.059 50.064 52.037 0.143 0.000 0.790 21 A CB 1.708 20.715 19.000 0.012 0.000 1.273 21 A HN 0.691 nan 8.150 nan 0.000 0.452 22 P HA 0.027 nan 4.420 nan 0.000 0.262 22 P C 0.334 177.450 177.300 -0.306 0.000 1.182 22 P CA 0.612 63.300 63.100 -0.687 0.000 0.761 22 P CB 0.991 31.748 31.700 -1.571 0.000 0.795 23 S N 0.690 116.314 115.700 -0.126 0.000 2.817 23 S HA 0.203 4.673 4.470 -0.000 0.000 0.262 23 S C 0.330 174.970 174.600 0.066 0.000 1.051 23 S CA -0.327 57.868 58.200 -0.008 0.000 1.185 23 S CB 0.083 63.309 63.200 0.044 0.000 1.152 23 S HN 0.517 nan 8.310 nan 0.000 0.653 24 N N -0.398 118.396 118.700 0.157 0.000 3.171 24 N HA 0.387 5.127 4.740 -0.000 0.000 0.239 24 N C -2.269 173.443 175.510 0.337 0.000 1.275 24 N CA -0.403 52.763 53.050 0.193 0.000 0.920 24 N CB 1.437 39.999 38.487 0.125 0.000 1.554 24 N HN 0.097 nan 8.380 nan 0.000 0.504 25 F N 1.198 121.171 119.950 0.040 0.000 2.790 25 F HA 0.512 5.039 4.527 0.000 0.000 0.347 25 F C -0.199 175.569 175.800 -0.053 0.000 1.252 25 F CA -0.302 57.668 58.000 -0.050 0.000 1.109 25 F CB 0.136 39.129 39.000 -0.012 0.000 1.205 25 F HN 0.547 nan 8.300 nan 0.000 0.510 26 A N 1.200 123.979 122.820 -0.069 0.000 2.492 26 A HA 0.328 4.648 4.320 -0.000 0.000 0.254 26 A C 0.951 178.402 177.584 -0.222 0.000 1.091 26 A CA 0.482 52.450 52.037 -0.115 0.000 0.768 26 A CB -0.164 18.810 19.000 -0.044 0.000 1.028 26 A HN 0.546 nan 8.150 nan 0.000 0.498 27 N N 1.172 119.728 118.700 -0.240 0.000 2.776 27 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 27 N C 0.974 176.259 175.510 -0.374 0.000 1.112 27 N CA 1.760 54.664 53.050 -0.242 0.000 0.733 27 N CB -1.371 37.020 38.487 -0.159 0.000 1.097 27 N HN 2.046 nan 8.380 nan 0.000 0.558 28 G N -1.422 106.967 108.800 -0.684 0.000 2.189 28 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.267 28 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.267 28 G C 0.147 174.583 174.900 -0.773 0.000 0.975 28 G CA 0.534 45.067 45.100 -0.945 0.000 0.644 28 G HN 0.466 nan 8.290 nan 0.000 0.537 29 V N 1.911 121.520 119.914 -0.509 0.000 2.370 29 V HA 0.593 4.713 4.120 -0.000 0.000 0.257 29 V C 1.065 177.035 176.094 -0.206 0.000 1.064 29 V CA -0.154 61.994 62.300 -0.253 0.000 0.975 29 V CB 0.582 32.330 31.823 -0.126 0.000 1.067 29 V HN 0.953 nan 8.190 nan 0.000 0.485 30 A N 5.057 127.794 122.820 -0.139 0.000 2.440 30 A HA 0.479 4.799 4.320 -0.000 0.000 0.251 30 A C 0.222 177.781 177.584 -0.043 0.000 1.089 30 A CA -0.094 51.816 52.037 -0.211 0.000 0.779 30 A CB 0.310 18.948 19.000 -0.603 0.000 1.022 30 A HN 0.823 nan 8.150 nan 0.000 0.492 31 E N 2.391 122.617 120.200 0.043 0.000 2.272 31 E HA 0.400 4.750 4.350 -0.000 0.000 0.269 31 E C -1.686 175.026 176.600 0.187 0.000 0.877 31 E CA -0.506 56.017 56.400 0.206 0.000 0.755 31 E CB 1.205 31.015 29.700 0.183 0.000 1.192 31 E HN 0.759 nan 8.360 nan 0.000 0.422 32 W N 5.269 126.750 121.300 0.301 0.000 2.702 32 W HA 0.559 5.219 4.660 -0.000 0.000 0.331 32 W C -0.383 176.212 176.519 0.127 0.000 1.049 32 W CA -0.722 56.753 57.345 0.217 0.000 1.230 32 W CB 1.752 31.372 29.460 0.268 0.000 1.408 32 W HN 0.429 nan 8.180 nan 0.000 0.492 33 I N 2.597 123.331 120.570 0.274 0.000 2.730 33 I HA 0.295 4.465 4.170 -0.000 0.000 0.298 33 I C 0.364 176.552 176.117 0.117 0.000 1.089 33 I CA -0.311 61.098 61.300 0.181 0.000 1.041 33 I CB 2.308 40.388 38.000 0.134 0.000 1.235 33 I HN 0.375 nan 8.210 nan 0.000 0.423 34 S N 3.519 119.288 115.700 0.115 0.000 2.681 34 S HA 0.214 4.684 4.470 -0.000 0.000 0.270 34 S C 0.214 174.850 174.600 0.060 0.000 1.209 34 S CA -0.490 57.749 58.200 0.066 0.000 0.988 34 S CB 1.483 64.758 63.200 0.125 0.000 1.006 34 S HN 0.606 nan 8.310 nan 0.000 0.558 35 S N 1.934 117.653 115.700 0.032 0.000 4.139 35 S HA 0.306 4.776 4.470 -0.000 0.000 0.215 35 S C -0.480 174.140 174.600 0.033 0.000 1.390 35 S CA -0.598 57.616 58.200 0.023 0.000 0.885 35 S CB -1.975 61.227 63.200 0.004 0.000 1.560 35 S HN 0.637 nan 8.310 nan 0.000 0.449 36 N N 0.358 119.082 118.700 0.041 0.000 3.204 36 N HA 0.281 5.021 4.740 -0.000 0.000 0.285 36 N C -1.213 174.309 175.510 0.020 0.000 1.536 36 N CA -0.637 52.432 53.050 0.032 0.000 0.832 36 N CB 1.560 40.076 38.487 0.048 0.000 1.645 36 N HN 0.476 nan 8.380 nan 0.000 0.586 37 S N 0.182 115.884 115.700 0.003 0.000 2.548 37 S HA 0.240 4.710 4.470 -0.000 0.000 0.277 37 S C 1.198 175.802 174.600 0.005 0.000 1.315 37 S CA -0.505 57.693 58.200 -0.003 0.000 1.050 37 S CB 1.471 64.657 63.200 -0.023 0.000 0.918 37 S HN 0.415 nan 8.310 nan 0.000 0.497 38 R N 1.568 122.078 120.500 0.016 0.000 2.244 38 R HA -0.152 4.188 4.340 -0.000 0.000 0.252 38 R C 2.363 178.676 176.300 0.021 0.000 1.177 38 R CA 1.743 57.861 56.100 0.029 0.000 1.004 38 R CB -0.891 29.430 30.300 0.035 0.000 0.873 38 R HN 0.951 nan 8.270 nan 0.000 0.469 39 S N -0.498 115.202 115.700 0.000 0.000 2.414 39 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 39 S C 1.507 176.085 174.600 -0.036 0.000 1.022 39 S CA 0.535 58.728 58.200 -0.011 0.000 0.958 39 S CB 0.174 63.354 63.200 -0.033 0.000 0.797 39 S HN 0.386 nan 8.310 nan 0.000 0.493 40 Q N 0.511 120.282 119.800 -0.049 0.000 2.217 40 Q HA 0.516 4.856 4.340 -0.000 0.000 0.217 40 Q C 0.484 176.444 176.000 -0.066 0.000 0.844 40 Q CA 0.004 55.763 55.803 -0.073 0.000 0.957 40 Q CB 0.864 29.552 28.738 -0.083 0.000 1.127 40 Q HN 0.655 nan 8.270 nan 0.000 0.503 41 A N 0.367 123.176 122.820 -0.018 0.000 2.296 41 A HA 0.368 4.688 4.320 -0.000 0.000 0.264 41 A C -0.985 176.607 177.584 0.012 0.000 1.097 41 A CA -0.180 51.885 52.037 0.046 0.000 0.811 41 A CB 0.213 19.260 19.000 0.079 0.000 1.072 41 A HN 0.195 nan 8.150 nan 0.000 0.495 42 Y N 0.193 120.497 120.300 0.007 0.000 2.326 42 Y HA 0.487 5.037 4.550 -0.000 0.000 0.337 42 Y C 0.540 176.467 175.900 0.045 0.000 1.023 42 Y CA 0.338 58.442 58.100 0.007 0.000 1.143 42 Y CB 1.360 39.809 38.460 -0.019 0.000 1.183 42 Y HN 0.675 nan 8.280 nan 0.000 0.485 43 K N 2.157 122.675 120.400 0.197 0.000 2.316 43 K HA 0.827 5.147 4.320 -0.000 0.000 0.251 43 K C -1.938 174.809 176.600 0.246 0.000 0.934 43 K CA -0.684 55.731 56.287 0.213 0.000 0.802 43 K CB 1.487 34.092 32.500 0.174 0.000 1.171 43 K HN 0.474 nan 8.250 nan 0.000 0.426 44 V N 2.536 122.652 119.914 0.338 0.000 2.686 44 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 44 V C -0.725 175.682 176.094 0.521 0.000 1.065 44 V CA -0.713 61.818 62.300 0.385 0.000 0.894 44 V CB 1.887 33.936 31.823 0.375 0.000 1.004 44 V HN 1.020 nan 8.190 nan 0.000 0.424 45 T N 0.604 115.401 114.554 0.406 0.000 2.906 45 T HA 0.781 5.131 4.350 -0.000 0.000 0.295 45 T C -0.989 173.919 174.700 0.347 0.000 1.061 45 T CA -0.726 61.602 62.100 0.380 0.000 1.000 45 T CB 1.825 70.832 68.868 0.230 0.000 1.103 45 T HN 0.923 nan 8.240 nan 0.000 0.486 46 C N 2.440 121.935 119.300 0.326 0.000 2.985 46 C HA 0.915 5.375 4.460 -0.000 0.000 0.332 46 C C -1.051 174.027 174.990 0.147 0.000 1.164 46 C CA 0.275 59.456 59.018 0.272 0.000 1.347 46 C CB 0.738 28.715 27.740 0.396 0.000 1.764 46 C HN 1.571 nan 8.230 nan 0.000 0.489 47 S N 3.404 119.155 115.700 0.085 0.000 2.565 47 S HA 0.865 5.335 4.470 -0.000 0.000 0.269 47 S C -1.591 172.927 174.600 -0.136 0.000 1.153 47 S CA -0.606 57.572 58.200 -0.036 0.000 0.835 47 S CB 1.214 64.375 63.200 -0.064 0.000 1.122 47 S HN 1.253 nan 8.310 nan 0.000 0.462 48 V N 1.331 121.095 119.914 -0.250 0.000 2.876 48 V HA 0.939 5.059 4.120 -0.000 0.000 0.312 48 V C -0.259 175.674 176.094 -0.268 0.000 1.085 48 V CA -0.867 61.173 62.300 -0.434 0.000 0.945 48 V CB 1.626 32.999 31.823 -0.751 0.000 1.017 48 V HN 1.301 nan 8.190 nan 0.000 0.428 49 R N 1.697 122.059 120.500 -0.231 0.000 2.728 49 R HA 0.501 4.841 4.340 -0.000 0.000 0.274 49 R C -1.431 174.796 176.300 -0.122 0.000 1.030 49 R CA -0.927 55.083 56.100 -0.150 0.000 0.876 49 R CB 1.728 31.961 30.300 -0.111 0.000 1.259 49 R HN 0.531 nan 8.270 nan 0.000 0.468 50 Q N 1.556 121.300 119.800 -0.093 0.000 2.423 50 Q HA 0.122 4.462 4.340 -0.000 0.000 0.235 50 Q C 0.435 176.400 176.000 -0.057 0.000 1.100 50 Q CA 0.056 55.814 55.803 -0.075 0.000 0.908 50 Q CB 1.490 30.186 28.738 -0.069 0.000 1.312 50 Q HN 0.852 nan 8.270 nan 0.000 0.497 51 S N 1.130 116.801 115.700 -0.049 0.000 2.370 51 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 51 S C 1.138 175.722 174.600 -0.027 0.000 1.033 51 S CA 1.126 59.306 58.200 -0.033 0.000 1.011 51 S CB -0.005 63.182 63.200 -0.020 0.000 0.852 51 S HN 0.582 nan 8.310 nan 0.000 0.457 52 S N -0.348 115.335 115.700 -0.028 0.000 2.851 52 S HA 0.827 5.297 4.470 -0.000 0.000 0.313 52 S C 0.660 175.240 174.600 -0.033 0.000 1.163 52 S CA -0.399 57.787 58.200 -0.023 0.000 0.850 52 S CB 0.987 64.180 63.200 -0.011 0.000 1.245 52 S HN 0.470 nan 8.310 nan 0.000 0.558 53 A N -0.513 122.292 122.820 -0.025 0.000 2.169 53 A HA 0.198 4.518 4.320 -0.000 0.000 0.212 53 A C 1.867 179.419 177.584 -0.052 0.000 1.153 53 A CA 1.174 53.191 52.037 -0.033 0.000 0.756 53 A CB -0.699 18.293 19.000 -0.014 0.000 0.813 53 A HN 0.694 nan 8.150 nan 0.000 0.471 54 Q N -0.479 119.294 119.800 -0.045 0.000 2.391 54 Q HA 0.183 4.523 4.340 -0.000 0.000 0.243 54 Q C -0.383 175.553 176.000 -0.105 0.000 0.874 54 Q CA 0.343 56.105 55.803 -0.068 0.000 0.950 54 Q CB 0.527 29.279 28.738 0.024 0.000 1.103 54 Q HN 0.572 nan 8.270 nan 0.000 0.544 55 N N -0.060 118.603 118.700 -0.061 0.000 2.328 55 N HA 0.410 5.150 4.740 -0.000 0.000 0.299 55 N C -1.058 174.422 175.510 -0.049 0.000 1.179 55 N CA -0.512 52.510 53.050 -0.048 0.000 0.793 55 N CB 1.642 40.124 38.487 -0.008 0.000 1.366 55 N HN -0.017 nan 8.380 nan 0.000 0.493 56 R N 0.440 120.919 120.500 -0.034 0.000 2.787 56 R HA 0.462 4.802 4.340 -0.000 0.000 0.271 56 R C -0.483 175.812 176.300 -0.008 0.000 0.993 56 R CA -0.703 55.370 56.100 -0.044 0.000 0.993 56 R CB 1.953 32.227 30.300 -0.043 0.000 1.155 56 R HN 0.482 nan 8.270 nan 0.000 0.486 57 K N 2.097 122.468 120.400 -0.049 0.000 2.601 57 K HA 0.228 4.548 4.320 -0.000 0.000 0.249 57 K C -1.693 174.879 176.600 -0.046 0.000 0.966 57 K CA -0.510 55.779 56.287 0.004 0.000 0.827 57 K CB 1.018 33.520 32.500 0.003 0.000 1.178 57 K HN 0.421 nan 8.250 nan 0.000 0.437 58 Y N 1.575 121.877 120.300 0.004 0.000 2.304 58 Y HA 0.225 4.775 4.550 -0.000 0.000 0.328 58 Y C 0.215 176.126 175.900 0.020 0.000 1.123 58 Y CA 0.302 58.410 58.100 0.013 0.000 1.218 58 Y CB 1.991 40.460 38.460 0.015 0.000 1.207 58 Y HN 0.401 nan 8.280 nan 0.000 0.495 59 T N 5.786 120.422 114.554 0.138 0.000 2.864 59 T HA 0.557 4.907 4.350 -0.000 0.000 0.299 59 T C -0.528 174.252 174.700 0.134 0.000 1.011 59 T CA -0.506 61.658 62.100 0.107 0.000 0.975 59 T CB 0.121 69.022 68.868 0.055 0.000 0.962 59 T HN 0.343 nan 8.240 nan 0.000 0.448 60 I N 3.093 123.744 120.570 0.135 0.000 2.474 60 I HA 0.517 4.687 4.170 -0.000 0.000 0.294 60 I C -0.052 176.143 176.117 0.130 0.000 1.005 60 I CA -0.842 60.544 61.300 0.144 0.000 1.113 60 I CB 1.873 39.947 38.000 0.124 0.000 1.289 60 I HN 0.267 nan 8.210 nan 0.000 0.436 61 K N 4.812 125.305 120.400 0.154 0.000 2.427 61 K HA 0.781 5.101 4.320 -0.000 0.000 0.252 61 K C -1.523 175.180 176.600 0.172 0.000 0.931 61 K CA -0.722 55.656 56.287 0.153 0.000 0.793 61 K CB 3.065 35.655 32.500 0.150 0.000 1.211 61 K HN 0.239 nan 8.250 nan 0.000 0.426 62 V N 2.047 122.055 119.914 0.157 0.000 2.789 62 V HA 0.353 4.473 4.120 -0.000 0.000 0.311 62 V C -0.922 175.242 176.094 0.117 0.000 1.073 62 V CA -0.827 61.562 62.300 0.148 0.000 0.921 62 V CB 2.082 33.980 31.823 0.124 0.000 1.009 62 V HN 0.740 nan 8.190 nan 0.000 0.426 63 E N 2.400 122.651 120.200 0.085 0.000 2.218 63 E HA 0.619 4.969 4.350 -0.000 0.000 0.263 63 E C -1.601 174.935 176.600 -0.107 0.000 0.879 63 E CA -0.495 55.875 56.400 -0.050 0.000 0.762 63 E CB 2.555 32.242 29.700 -0.023 0.000 1.166 63 E HN 0.436 nan 8.360 nan 0.000 0.415 64 V N 5.045 124.836 119.914 -0.206 0.000 2.448 64 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 64 V C -2.105 173.768 176.094 -0.368 0.000 1.025 64 V CA -1.872 60.252 62.300 -0.293 0.000 0.859 64 V CB 1.509 33.263 31.823 -0.115 0.000 0.988 64 V HN 0.581 nan 8.190 nan 0.000 0.431 65 P HA 0.226 nan 4.420 nan 0.000 0.278 65 P C -0.963 176.249 177.300 -0.147 0.000 1.238 65 P CA -0.684 62.237 63.100 -0.299 0.000 0.794 65 P CB 1.295 32.788 31.700 -0.344 0.000 0.955 66 K N 2.289 122.702 120.400 0.023 0.000 2.312 66 K HA 0.198 4.518 4.320 -0.000 0.000 0.287 66 K C 0.446 177.162 176.600 0.193 0.000 1.062 66 K CA -0.416 55.924 56.287 0.089 0.000 0.934 66 K CB 0.423 32.973 32.500 0.083 0.000 1.027 66 K HN 0.138 nan 8.250 nan 0.000 0.478 67 V N 3.547 123.529 119.914 0.113 0.000 2.685 67 V HA 0.041 4.161 4.120 -0.000 0.000 0.244 67 V C 0.819 177.006 176.094 0.155 0.000 1.054 67 V CA 0.714 63.088 62.300 0.124 0.000 1.076 67 V CB -0.190 31.682 31.823 0.082 0.000 0.725 67 V HN 0.904 nan 8.190 nan 0.000 0.467 68 A N 1.242 124.133 122.820 0.119 0.000 2.566 68 A HA 0.289 4.609 4.320 -0.000 0.000 0.245 68 A C 1.385 179.079 177.584 0.182 0.000 1.056 68 A CA 0.901 52.998 52.037 0.100 0.000 0.757 68 A CB -0.696 18.326 19.000 0.036 0.000 0.979 68 A HN 1.492 nan 8.150 nan 0.000 0.508 69 T N -0.587 114.061 114.554 0.157 0.000 4.210 69 T HA -0.303 4.047 4.350 -0.000 0.000 0.329 69 T C 0.221 175.094 174.700 0.288 0.000 0.793 69 T CA 1.689 63.907 62.100 0.196 0.000 1.935 69 T CB -2.358 66.625 68.868 0.191 0.000 1.918 69 T HN 1.500 nan 8.240 nan 0.000 0.875 70 Q N 0.251 120.188 119.800 0.228 0.000 2.354 70 Q HA 0.430 4.770 4.340 -0.000 0.000 0.244 70 Q C -0.807 175.151 176.000 -0.070 0.000 0.969 70 Q CA 0.048 55.873 55.803 0.037 0.000 0.885 70 Q CB 0.832 29.601 28.738 0.051 0.000 1.241 70 Q HN 0.489 nan 8.270 nan 0.000 0.461 71 T N 3.268 117.701 114.554 -0.202 0.000 2.963 71 T HA 0.239 4.589 4.350 -0.000 0.000 0.343 71 T C -0.632 173.986 174.700 -0.135 0.000 1.146 71 T CA -0.546 61.473 62.100 -0.136 0.000 1.016 71 T CB 0.706 69.488 68.868 -0.143 0.000 1.046 71 T HN 0.484 nan 8.240 nan 0.000 0.496 72 V N 3.096 122.960 119.914 -0.083 0.000 2.555 72 V HA 0.193 4.313 4.120 -0.000 0.000 0.299 72 V C 1.663 177.716 176.094 -0.069 0.000 1.012 72 V CA 1.501 63.760 62.300 -0.067 0.000 1.180 72 V CB -0.558 31.244 31.823 -0.034 0.000 0.887 72 V HN 1.219 nan 8.190 nan 0.000 0.476 73 G N 3.388 112.141 108.800 -0.078 0.000 2.179 73 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.260 73 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.260 73 G C 0.533 175.382 174.900 -0.084 0.000 0.977 73 G CA 0.059 45.118 45.100 -0.068 0.000 0.641 73 G HN 1.373 nan 8.290 nan 0.000 0.533 74 G N -1.166 107.562 108.800 -0.120 0.000 2.547 74 G HA2 0.594 4.554 3.960 -0.000 0.000 0.291 74 G HA3 0.594 4.554 3.960 -0.000 0.000 0.291 74 G C -0.070 174.738 174.900 -0.154 0.000 1.211 74 G CA 0.070 45.093 45.100 -0.129 0.000 0.950 74 G HN 0.916 nan 8.290 nan 0.000 0.504 75 V N 1.143 120.978 119.914 -0.131 0.000 2.334 75 V HA 0.257 4.377 4.120 -0.000 0.000 0.267 75 V C -0.242 175.752 176.094 -0.166 0.000 1.040 75 V CA -0.284 61.943 62.300 -0.122 0.000 0.866 75 V CB 0.511 32.294 31.823 -0.067 0.000 1.019 75 V HN 0.696 nan 8.190 nan 0.000 0.468 76 E N 5.805 125.848 120.200 -0.261 0.000 2.129 76 E HA 0.583 4.933 4.350 -0.000 0.000 0.268 76 E C -1.269 175.260 176.600 -0.119 0.000 0.900 76 E CA -0.744 55.435 56.400 -0.368 0.000 0.755 76 E CB 2.015 31.052 29.700 -1.106 0.000 1.117 76 E HN 0.302 nan 8.360 nan 0.000 0.410 77 L N 3.512 124.779 121.223 0.072 0.000 2.341 77 L HA 0.556 4.896 4.340 -0.000 0.000 0.267 77 L C -2.011 175.014 176.870 0.259 0.000 1.009 77 L CA -2.216 52.719 54.840 0.158 0.000 0.819 77 L CB 0.843 42.953 42.059 0.085 0.000 1.323 77 L HN 0.488 nan 8.230 nan 0.000 0.425 78 P HA 0.235 nan 4.420 nan 0.000 0.277 78 P C 0.820 178.270 177.300 0.249 0.000 1.240 78 P CA -0.475 62.727 63.100 0.170 0.000 0.798 78 P CB 1.655 33.419 31.700 0.108 0.000 0.979 79 V N 1.719 121.748 119.914 0.191 0.000 2.469 79 V HA -0.257 3.863 4.120 -0.000 0.000 0.251 79 V C 2.588 178.820 176.094 0.229 0.000 1.064 79 V CA 2.426 64.854 62.300 0.212 0.000 1.066 79 V CB -1.609 30.307 31.823 0.154 0.000 0.667 79 V HN 0.751 nan 8.190 nan 0.000 0.461 80 A N -0.045 122.883 122.820 0.179 0.000 2.019 80 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 80 A C 2.294 179.938 177.584 0.100 0.000 1.164 80 A CA 1.726 53.862 52.037 0.165 0.000 0.644 80 A CB -0.457 18.608 19.000 0.107 0.000 0.805 80 A HN 0.587 nan 8.150 nan 0.000 0.449 81 A N -2.445 120.407 122.820 0.054 0.000 2.123 81 A HA 0.138 4.458 4.320 -0.000 0.000 0.214 81 A C 1.312 178.709 177.584 -0.311 0.000 1.152 81 A CA 0.474 52.424 52.037 -0.146 0.000 0.728 81 A CB -0.497 18.365 19.000 -0.229 0.000 0.814 81 A HN 0.697 nan 8.150 nan 0.000 0.464 82 W N 0.077 121.368 121.300 -0.014 0.000 2.991 82 W HA 0.396 5.056 4.660 -0.000 0.000 0.391 82 W C 0.253 176.710 176.519 -0.104 0.000 1.054 82 W CA -0.333 56.983 57.345 -0.049 0.000 1.856 82 W CB 0.561 29.996 29.460 -0.041 0.000 1.132 82 W HN -0.015 nan 8.180 nan 0.000 0.601 83 R N -0.170 120.345 120.500 0.025 0.000 2.626 83 R HA 0.507 4.847 4.340 -0.000 0.000 0.274 83 R C -0.719 175.371 176.300 -0.350 0.000 1.031 83 R CA -0.652 55.325 56.100 -0.204 0.000 0.898 83 R CB 2.150 32.271 30.300 -0.299 0.000 1.222 83 R HN -0.292 nan 8.270 nan 0.000 0.455 84 S N 1.570 117.023 115.700 -0.411 0.000 2.509 84 S HA 0.538 5.008 4.470 -0.000 0.000 0.297 84 S C -1.285 173.036 174.600 -0.464 0.000 1.118 84 S CA -0.543 57.484 58.200 -0.288 0.000 1.074 84 S CB 0.771 63.894 63.200 -0.128 0.000 1.038 84 S HN 0.348 nan 8.310 nan 0.000 0.498 85 Y N 1.688 122.001 120.300 0.022 0.000 2.341 85 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 85 Y C -0.362 175.559 175.900 0.036 0.000 0.965 85 Y CA -0.988 57.131 58.100 0.032 0.000 1.108 85 Y CB 1.179 39.658 38.460 0.032 0.000 1.180 85 Y HN 0.467 nan 8.280 nan 0.000 0.458 86 L N 2.825 124.148 121.223 0.167 0.000 2.322 86 L HA 0.743 5.083 4.340 -0.000 0.000 0.281 86 L C -0.482 176.465 176.870 0.128 0.000 1.014 86 L CA -0.163 54.750 54.840 0.121 0.000 0.815 86 L CB 1.855 43.967 42.059 0.089 0.000 1.247 86 L HN 0.518 nan 8.230 nan 0.000 0.421 87 S N 6.181 121.942 115.700 0.102 0.000 2.745 87 S HA 0.627 5.097 4.470 -0.000 0.000 0.283 87 S C -0.684 173.960 174.600 0.072 0.000 1.170 87 S CA -0.639 57.615 58.200 0.090 0.000 1.119 87 S CB 0.271 63.518 63.200 0.078 0.000 1.035 87 S HN 0.713 nan 8.310 nan 0.000 0.483 88 M N 4.238 123.883 119.600 0.075 0.000 2.318 88 M HA 0.533 5.013 4.480 -0.000 0.000 0.347 88 M C -0.436 175.906 176.300 0.071 0.000 1.175 88 M CA -0.365 54.973 55.300 0.065 0.000 1.075 88 M CB 1.531 34.167 32.600 0.060 0.000 1.614 88 M HN 0.355 nan 8.290 nan 0.000 0.456 89 K N 3.463 123.901 120.400 0.062 0.000 2.613 89 K HA 0.443 4.763 4.320 -0.000 0.000 0.248 89 K C -1.857 174.784 176.600 0.068 0.000 0.959 89 K CA -0.760 55.568 56.287 0.069 0.000 0.855 89 K CB 2.300 34.831 32.500 0.051 0.000 1.143 89 K HN 0.440 nan 8.250 nan 0.000 0.437 90 L N 2.465 123.747 121.223 0.099 0.000 2.294 90 L HA 0.342 4.682 4.340 -0.000 0.000 0.283 90 L C -0.652 176.287 176.870 0.114 0.000 1.015 90 L CA 0.105 55.000 54.840 0.091 0.000 0.831 90 L CB 1.601 43.704 42.059 0.073 0.000 1.217 90 L HN 0.446 nan 8.230 nan 0.000 0.420 91 T N 6.683 121.281 114.554 0.075 0.000 2.767 91 T HA 0.621 4.971 4.350 -0.000 0.000 0.288 91 T C -0.151 174.588 174.700 0.065 0.000 0.963 91 T CA 0.000 62.140 62.100 0.066 0.000 1.019 91 T CB 0.387 69.281 68.868 0.043 0.000 0.923 91 T HN 0.382 nan 8.240 nan 0.000 0.468 92 I N 5.463 126.076 120.570 0.071 0.000 2.468 92 I HA 0.326 4.496 4.170 -0.000 0.000 0.285 92 I C -2.486 173.650 176.117 0.031 0.000 1.039 92 I CA -2.747 58.590 61.300 0.062 0.000 1.074 92 I CB 2.346 40.398 38.000 0.087 0.000 1.228 92 I HN 0.306 nan 8.210 nan 0.000 0.436 93 P HA 0.052 nan 4.420 nan 0.000 0.268 93 P C 1.155 178.384 177.300 -0.117 0.000 1.208 93 P CA -0.083 63.016 63.100 -0.002 0.000 0.777 93 P CB 0.543 32.326 31.700 0.139 0.000 0.875 94 I N -2.322 118.035 120.570 -0.355 0.000 3.083 94 I HA -0.119 4.051 4.170 -0.000 0.000 0.273 94 I C 0.581 176.419 176.117 -0.466 0.000 1.297 94 I CA 1.360 62.404 61.300 -0.426 0.000 1.452 94 I CB -0.765 36.931 38.000 -0.507 0.000 1.078 94 I HN 0.107 nan 8.210 nan 0.000 0.484 95 F N 2.318 122.278 119.950 0.017 0.000 2.743 95 F HA 0.407 4.934 4.527 -0.000 0.000 0.297 95 F C 1.852 177.661 175.800 0.015 0.000 1.131 95 F CA -0.317 57.691 58.000 0.014 0.000 1.426 95 F CB -0.577 38.429 39.000 0.011 0.000 1.116 95 F HN 0.009 nan 8.300 nan 0.000 0.583 96 A N 1.330 124.220 122.820 0.117 0.000 2.491 96 A HA 0.369 4.689 4.320 -0.000 0.000 0.261 96 A C 0.830 178.450 177.584 0.060 0.000 1.101 96 A CA 0.042 52.130 52.037 0.085 0.000 0.772 96 A CB -0.590 18.446 19.000 0.060 0.000 1.043 96 A HN 0.313 nan 8.150 nan 0.000 0.501 97 T N 0.872 115.461 114.554 0.059 0.000 2.788 97 T HA 0.181 4.531 4.350 -0.000 0.000 0.280 97 T C 1.164 175.882 174.700 0.031 0.000 0.984 97 T CA -0.399 61.727 62.100 0.044 0.000 0.972 97 T CB 0.436 69.329 68.868 0.042 0.000 1.039 97 T HN 0.542 nan 8.240 nan 0.000 0.530 98 N N 0.624 119.339 118.700 0.024 0.000 2.104 98 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 98 N C 2.188 177.704 175.510 0.009 0.000 1.024 98 N CA 1.452 54.511 53.050 0.016 0.000 0.853 98 N CB -0.731 37.765 38.487 0.014 0.000 1.008 98 N HN 0.611 nan 8.380 nan 0.000 0.424 99 S N 1.243 116.951 115.700 0.012 0.000 2.353 99 S HA -0.121 4.349 4.470 -0.000 0.000 0.222 99 S C 1.322 175.926 174.600 0.007 0.000 1.035 99 S CA 1.077 59.281 58.200 0.007 0.000 1.025 99 S CB -0.316 62.890 63.200 0.010 0.000 0.902 99 S HN 0.322 nan 8.310 nan 0.000 0.440 100 D N 0.860 121.269 120.400 0.016 0.000 2.149 100 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 100 D C 2.053 178.357 176.300 0.007 0.000 1.001 100 D CA 1.058 55.068 54.000 0.018 0.000 0.849 100 D CB -0.539 40.282 40.800 0.035 0.000 0.939 100 D HN 0.379 nan 8.370 nan 0.000 0.449 101 C N 0.689 119.991 119.300 0.002 0.000 2.440 101 C HA -0.047 4.413 4.460 -0.000 0.000 0.278 101 C C 2.596 177.565 174.990 -0.034 0.000 1.295 101 C CA 0.168 59.175 59.018 -0.018 0.000 1.738 101 C CB -0.750 26.979 27.740 -0.018 0.000 1.987 101 C HN 0.399 nan 8.230 nan 0.000 0.492 102 E N 0.496 120.682 120.200 -0.024 0.000 2.110 102 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 102 E C 1.991 178.575 176.600 -0.027 0.000 0.988 102 E CA 0.982 57.365 56.400 -0.028 0.000 0.804 102 E CB -0.221 29.468 29.700 -0.018 0.000 0.745 102 E HN 0.579 nan 8.360 nan 0.000 0.458 103 L N 0.870 122.082 121.223 -0.018 0.000 2.017 103 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 103 L C 2.122 178.979 176.870 -0.020 0.000 1.073 103 L CA 1.376 56.207 54.840 -0.015 0.000 0.745 103 L CB -0.098 41.958 42.059 -0.006 0.000 0.894 103 L HN 0.112 nan 8.230 nan 0.000 0.432 104 I N -1.492 119.064 120.570 -0.023 0.000 2.335 104 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 104 I C 2.239 178.329 176.117 -0.045 0.000 1.129 104 I CA 1.002 62.284 61.300 -0.029 0.000 1.402 104 I CB -0.288 37.693 38.000 -0.032 0.000 1.069 104 I HN 0.117 nan 8.210 nan 0.000 0.424 105 V N 0.655 120.535 119.914 -0.057 0.000 2.323 105 V HA -0.243 3.877 4.120 -0.000 0.000 0.244 105 V C 2.393 178.458 176.094 -0.049 0.000 1.041 105 V CA 1.680 63.939 62.300 -0.068 0.000 1.025 105 V CB -0.602 31.173 31.823 -0.080 0.000 0.656 105 V HN 0.356 nan 8.190 nan 0.000 0.451 106 K N 0.249 120.627 120.400 -0.038 0.000 2.103 106 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 106 K C 2.269 178.855 176.600 -0.024 0.000 1.048 106 K CA 1.513 57.783 56.287 -0.029 0.000 0.930 106 K CB -0.385 32.102 32.500 -0.022 0.000 0.716 106 K HN 0.488 nan 8.250 nan 0.000 0.444 107 A N 1.118 123.924 122.820 -0.023 0.000 1.898 107 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 107 A C 2.086 179.659 177.584 -0.019 0.000 1.181 107 A CA 1.382 53.409 52.037 -0.018 0.000 0.620 107 A CB -0.385 18.607 19.000 -0.014 0.000 0.819 107 A HN 0.185 nan 8.150 nan 0.000 0.442 108 M N -0.832 118.753 119.600 -0.026 0.000 2.229 108 M HA -0.199 4.281 4.480 -0.000 0.000 0.264 108 M C 2.352 178.638 176.300 -0.023 0.000 1.063 108 M CA 1.422 56.707 55.300 -0.025 0.000 1.114 108 M CB -0.394 32.184 32.600 -0.036 0.000 1.387 108 M HN 0.512 nan 8.290 nan 0.000 0.420 109 Q N -0.267 119.517 119.800 -0.027 0.000 2.079 109 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 109 Q C 2.255 178.245 176.000 -0.017 0.000 0.974 109 Q CA 1.404 57.193 55.803 -0.024 0.000 0.840 109 Q CB -0.376 28.346 28.738 -0.027 0.000 0.898 109 Q HN 0.658 nan 8.270 nan 0.000 0.430 110 G N 1.228 110.018 108.800 -0.016 0.000 2.402 110 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 110 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 110 G C 1.409 176.302 174.900 -0.011 0.000 1.162 110 G CA 0.521 45.613 45.100 -0.013 0.000 0.777 110 G HN 0.224 nan 8.290 nan 0.000 0.539 111 L N 0.515 121.731 121.223 -0.011 0.000 1.990 111 L HA -0.023 4.317 4.340 -0.000 0.000 0.213 111 L C 2.363 179.229 176.870 -0.006 0.000 1.072 111 L CA 1.694 56.529 54.840 -0.008 0.000 0.755 111 L CB -0.348 41.707 42.059 -0.006 0.000 0.889 111 L HN 0.221 nan 8.230 nan 0.000 0.432 112 L N -0.796 120.424 121.223 -0.005 0.000 2.592 112 L HA 0.071 4.411 4.340 -0.000 0.000 0.227 112 L C 1.047 177.915 176.870 -0.003 0.000 1.127 112 L CA -0.195 54.644 54.840 -0.002 0.000 0.884 112 L CB -0.644 41.415 42.059 0.001 0.000 1.065 112 L HN 0.148 nan 8.230 nan 0.000 0.457 113 K N 1.298 121.694 120.400 -0.006 0.000 2.469 113 K HA -0.068 4.252 4.320 -0.000 0.000 0.274 113 K C -0.187 176.410 176.600 -0.004 0.000 0.983 113 K CA -0.238 56.045 56.287 -0.006 0.000 0.974 113 K CB 0.484 32.979 32.500 -0.008 0.000 0.913 113 K HN -0.112 nan 8.250 nan 0.000 0.493 114 D N 1.847 122.245 120.400 -0.003 0.000 2.472 114 D HA 0.127 4.767 4.640 -0.000 0.000 0.248 114 D C 0.900 177.198 176.300 -0.003 0.000 1.174 114 D CA 2.064 56.063 54.000 -0.001 0.000 0.883 114 D CB 0.388 41.188 40.800 -0.000 0.000 1.149 114 D HN 0.709 nan 8.370 nan 0.000 0.488 115 G N 2.956 111.754 108.800 -0.003 0.000 2.254 115 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.225 115 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.225 115 G C 0.370 175.263 174.900 -0.012 0.000 1.003 115 G CA -0.424 44.672 45.100 -0.006 0.000 0.622 115 G HN 0.552 nan 8.290 nan 0.000 0.507 116 N N 2.217 120.909 118.700 -0.013 0.000 2.482 116 N HA 0.365 5.105 4.740 -0.000 0.000 0.260 116 N C -0.606 174.890 175.510 -0.024 0.000 1.236 116 N CA -1.129 51.910 53.050 -0.018 0.000 0.938 116 N CB 1.145 39.623 38.487 -0.015 0.000 1.128 116 N HN 0.160 nan 8.380 nan 0.000 0.448 117 P HA -0.214 nan 4.420 nan 0.000 0.216 117 P C 1.269 178.549 177.300 -0.033 0.000 1.157 117 P CA 1.353 64.422 63.100 -0.051 0.000 0.880 117 P CB 0.283 31.943 31.700 -0.067 0.000 0.791 118 I N 1.189 121.747 120.570 -0.021 0.000 2.113 118 I HA -0.129 4.041 4.170 -0.000 0.000 0.238 118 I C -0.052 176.065 176.117 0.001 0.000 1.070 118 I CA 2.023 63.318 61.300 -0.008 0.000 1.332 118 I CB -3.089 34.909 38.000 -0.003 0.000 1.044 118 I HN 0.090 nan 8.210 nan 0.000 0.402 119 P HA -0.097 nan 4.420 nan 0.000 0.217 119 P C 1.750 179.056 177.300 0.011 0.000 1.150 119 P CA 1.823 64.928 63.100 0.008 0.000 0.832 119 P CB -0.116 31.588 31.700 0.006 0.000 0.787 120 S N -0.170 115.534 115.700 0.006 0.000 2.447 120 S HA 0.025 4.495 4.470 -0.000 0.000 0.233 120 S C 2.214 176.829 174.600 0.026 0.000 1.006 120 S CA 0.896 59.103 58.200 0.012 0.000 0.957 120 S CB -1.125 62.076 63.200 0.002 0.000 0.773 120 S HN 0.150 nan 8.310 nan 0.000 0.507 121 A N 2.107 124.940 122.820 0.022 0.000 1.874 121 A HA 0.251 4.571 4.320 -0.000 0.000 0.214 121 A C 2.158 179.770 177.584 0.046 0.000 1.189 121 A CA 0.968 53.033 52.037 0.047 0.000 0.615 121 A CB -0.699 18.321 19.000 0.034 0.000 0.830 121 A HN 0.516 nan 8.150 nan 0.000 0.443 122 I N 0.144 120.733 120.570 0.031 0.000 2.163 122 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 122 I C 2.800 178.932 176.117 0.026 0.000 1.085 122 I CA 1.217 62.534 61.300 0.028 0.000 1.347 122 I CB -0.330 37.684 38.000 0.023 0.000 1.044 122 I HN 0.327 nan 8.210 nan 0.000 0.408 123 A N 0.385 123.220 122.820 0.025 0.000 2.225 123 A HA 0.119 4.439 4.320 -0.000 0.000 0.215 123 A C 1.960 179.559 177.584 0.025 0.000 1.164 123 A CA 1.495 53.545 52.037 0.023 0.000 0.710 123 A CB -0.494 18.519 19.000 0.022 0.000 0.780 123 A HN 0.458 nan 8.150 nan 0.000 0.473 124 A N -1.099 121.741 122.820 0.034 0.000 2.564 124 A HA 0.381 4.701 4.320 -0.000 0.000 0.279 124 A C 0.565 178.168 177.584 0.031 0.000 1.232 124 A CA -0.067 51.992 52.037 0.037 0.000 0.950 124 A CB -0.226 18.809 19.000 0.059 0.000 1.138 124 A HN 0.322 nan 8.150 nan 0.000 0.526 125 N N 0.298 119.012 118.700 0.024 0.000 2.721 125 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 125 N C -0.234 175.292 175.510 0.025 0.000 1.072 125 N CA 1.345 54.404 53.050 0.015 0.000 0.710 125 N CB -1.072 37.415 38.487 -0.000 0.000 0.993 125 N HN 0.510 nan 8.380 nan 0.000 0.547 126 S N -1.759 113.972 115.700 0.052 0.000 2.751 126 S HA 0.890 5.360 4.470 -0.000 0.000 0.310 126 S C 0.891 175.549 174.600 0.098 0.000 1.128 126 S CA -0.156 58.096 58.200 0.085 0.000 0.931 126 S CB 2.408 65.709 63.200 0.168 0.000 1.177 126 S HN 0.399 nan 8.310 nan 0.000 0.530 127 G N -0.109 108.776 108.800 0.141 0.000 3.119 127 G HA2 0.639 4.599 3.960 -0.000 0.000 0.206 127 G HA3 0.639 4.599 3.960 -0.000 0.000 0.206 127 G C -1.074 173.925 174.900 0.164 0.000 1.313 127 G CA -0.534 44.636 45.100 0.117 0.000 1.010 127 G HN 0.488 nan 8.290 nan 0.000 0.578 128 I N 0.655 121.291 120.570 0.109 0.000 2.488 128 I HA 0.528 4.698 4.170 -0.000 0.000 0.299 128 I C -0.256 175.940 176.117 0.132 0.000 0.984 128 I CA -0.594 60.727 61.300 0.035 0.000 1.250 128 I CB 0.652 38.646 38.000 -0.010 0.000 1.389 128 I HN 0.689 nan 8.210 nan 0.000 0.488 129 Y N 0.000 120.301 120.300 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 0.001 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