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 1h0h_1_L DATA FIRST_RESID 1 DATA SEQUENCE SKGFFVDTTR CTACRGCQVA CKQWHGNPAT PTENTGFHQN PPDFNFHTYK DATA SEQUENCE LVRMHEQEID GRIDWLFFPD QCRHCIAPPC KATADMEDES AIIHDDATGC DATA SEQUENCE VLFTPKTKDL EDYESVISAC PYDVPRKVAE SNQMAKCDMC IDRITNGLRP DATA SEQUENCE ACVTSCPTGA MNFGDLSEME AMASARLAEI KAAYSDAKLC DPDDVRVIFL DATA SEQUENCE TAHNPKLYHE YAVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.544 174.600 -0.094 0.000 1.055 1 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 1 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 2 K N 0.081 120.426 120.400 -0.092 0.000 2.258 2 K HA 0.932 5.252 4.320 -0.000 0.000 0.236 2 K C 0.293 176.788 176.600 -0.175 0.000 1.008 2 K CA -0.415 55.729 56.287 -0.238 0.000 0.869 2 K CB 1.570 33.926 32.500 -0.239 0.000 1.171 2 K HN 1.163 nan 8.250 nan 0.000 0.447 3 G N -0.040 108.537 108.800 -0.372 0.000 2.600 3 G HA2 0.670 4.630 3.960 -0.000 0.000 0.293 3 G HA3 0.670 4.630 3.960 -0.000 0.000 0.293 3 G C -1.853 172.923 174.900 -0.207 0.000 1.408 3 G CA -0.584 44.459 45.100 -0.095 0.000 0.782 3 G HN 0.220 nan 8.290 nan 0.000 0.482 4 F N -0.667 119.251 119.950 -0.054 0.000 2.599 4 F HA 0.712 5.239 4.527 -0.000 0.000 0.311 4 F C -0.962 174.845 175.800 0.011 0.000 1.076 4 F CA -1.042 56.953 58.000 -0.008 0.000 0.937 4 F CB 2.575 41.555 39.000 -0.033 0.000 1.282 4 F HN 0.403 nan 8.300 nan 0.000 0.460 5 F N 2.989 122.964 119.950 0.042 0.000 2.477 5 F HA 0.746 5.273 4.527 -0.000 0.000 0.335 5 F C -1.427 174.312 175.800 -0.103 0.000 1.130 5 F CA -1.646 56.321 58.000 -0.056 0.000 0.948 5 F CB 1.110 40.082 39.000 -0.047 0.000 1.154 5 F HN 0.134 nan 8.300 nan 0.000 0.439 6 V N 5.746 125.215 119.914 -0.741 0.000 2.311 6 V HA 0.212 4.332 4.120 -0.000 0.000 0.275 6 V C -0.583 174.966 176.094 -0.908 0.000 1.022 6 V CA -0.679 61.140 62.300 -0.802 0.000 0.830 6 V CB 1.103 32.350 31.823 -0.959 0.000 1.012 6 V HN 0.637 nan 8.190 nan 0.000 0.452 7 D N 3.914 123.767 120.400 -0.912 0.000 2.468 7 D HA 0.108 4.748 4.640 -0.000 0.000 0.218 7 D C 1.579 177.758 176.300 -0.201 0.000 1.155 7 D CA 0.096 53.752 54.000 -0.574 0.000 0.924 7 D CB 1.514 42.053 40.800 -0.434 0.000 1.029 7 D HN 0.683 nan 8.370 nan 0.000 0.515 8 T N -0.502 114.002 114.554 -0.083 0.000 2.929 8 T HA -0.215 4.135 4.350 -0.000 0.000 0.271 8 T C 1.713 176.482 174.700 0.115 0.000 1.085 8 T CA 1.623 63.768 62.100 0.074 0.000 1.125 8 T CB -0.522 68.461 68.868 0.191 0.000 0.874 8 T HN 0.365 nan 8.240 nan 0.000 0.494 9 T N -0.603 113.982 114.554 0.051 0.000 3.113 9 T HA 0.094 4.444 4.350 -0.000 0.000 0.263 9 T C 1.791 176.535 174.700 0.073 0.000 1.143 9 T CA 0.243 62.374 62.100 0.052 0.000 1.090 9 T CB -0.332 68.538 68.868 0.004 0.000 0.922 9 T HN 0.494 nan 8.240 nan 0.000 0.521 10 R N -0.657 119.875 120.500 0.053 0.000 2.437 10 R HA 0.324 4.664 4.340 -0.000 0.000 0.257 10 R C 0.497 176.832 176.300 0.057 0.000 0.927 10 R CA -0.307 55.823 56.100 0.051 0.000 1.078 10 R CB 0.067 30.378 30.300 0.018 0.000 1.161 10 R HN 0.398 nan 8.270 nan 0.000 0.529 11 C N 2.263 121.618 119.300 0.091 0.000 2.576 11 C HA 0.160 4.620 4.460 -0.000 0.000 0.401 11 C C 1.923 176.998 174.990 0.142 0.000 1.314 11 C CA -0.085 58.986 59.018 0.087 0.000 1.855 11 C CB 0.322 28.133 27.740 0.119 0.000 2.537 11 C HN 0.562 nan 8.230 nan 0.000 0.578 12 T N 2.579 117.120 114.554 -0.021 0.000 3.122 12 T HA 0.333 4.683 4.350 -0.000 0.000 0.250 12 T C 1.036 175.434 174.700 -0.504 0.000 1.067 12 T CA 0.547 62.587 62.100 -0.100 0.000 0.966 12 T CB -0.122 68.703 68.868 -0.072 0.000 1.002 12 T HN 2.177 nan 8.240 nan 0.000 0.542 13 A N 0.672 123.106 122.820 -0.642 0.000 2.822 13 A HA -0.250 4.070 4.320 -0.000 0.000 0.287 13 A C 1.810 179.097 177.584 -0.495 0.000 1.479 13 A CA 0.782 52.330 52.037 -0.815 0.000 0.779 13 A CB -2.901 15.076 19.000 -1.705 0.000 1.022 13 A HN 1.494 nan 8.150 nan 0.000 0.532 14 C N -2.009 117.107 119.300 -0.306 0.000 2.437 14 C HA 0.298 4.758 4.460 -0.000 0.000 0.283 14 C C 1.669 176.557 174.990 -0.170 0.000 1.424 14 C CA 0.911 59.806 59.018 -0.205 0.000 1.782 14 C CB -1.131 26.528 27.740 -0.135 0.000 1.833 14 C HN 1.051 nan 8.230 nan 0.000 0.532 15 R N -0.429 119.963 120.500 -0.179 0.000 3.953 15 R HA -0.165 4.175 4.340 -0.000 0.000 0.340 15 R C 1.370 177.622 176.300 -0.081 0.000 1.195 15 R CA 0.433 56.455 56.100 -0.130 0.000 0.929 15 R CB -2.133 28.089 30.300 -0.129 0.000 1.402 15 R HN 0.765 nan 8.270 nan 0.000 0.540 16 G N 0.744 109.499 108.800 -0.076 0.000 2.446 16 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.217 16 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.217 16 G C 1.619 176.500 174.900 -0.031 0.000 1.168 16 G CA 1.146 46.217 45.100 -0.048 0.000 0.771 16 G HN 0.626 nan 8.290 nan 0.000 0.551 17 C N -0.440 118.839 119.300 -0.035 0.000 2.429 17 C HA -0.025 4.435 4.460 -0.000 0.000 0.277 17 C C 2.642 177.635 174.990 0.004 0.000 1.262 17 C CA 1.348 60.358 59.018 -0.012 0.000 1.733 17 C CB -1.272 26.458 27.740 -0.017 0.000 2.010 17 C HN 0.518 nan 8.230 nan 0.000 0.483 18 Q N 1.019 120.810 119.800 -0.015 0.000 2.061 18 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 18 Q C 2.316 178.314 176.000 -0.002 0.000 0.984 18 Q CA 2.621 58.418 55.803 -0.010 0.000 0.846 18 Q CB -0.052 28.665 28.738 -0.035 0.000 0.902 18 Q HN 0.666 nan 8.270 nan 0.000 0.421 19 V N 0.711 120.620 119.914 -0.007 0.000 2.379 19 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 19 V C 2.334 178.447 176.094 0.031 0.000 1.044 19 V CA 1.545 63.847 62.300 0.002 0.000 1.036 19 V CB -0.951 30.868 31.823 -0.007 0.000 0.664 19 V HN 0.505 nan 8.190 nan 0.000 0.453 20 A N -0.929 121.915 122.820 0.039 0.000 1.933 20 A HA -0.284 4.035 4.320 -0.000 0.000 0.218 20 A C 2.416 180.090 177.584 0.150 0.000 1.175 20 A CA 2.034 54.116 52.037 0.074 0.000 0.628 20 A CB -1.145 17.880 19.000 0.041 0.000 0.814 20 A HN 0.601 nan 8.150 nan 0.000 0.444 21 C N -0.089 119.298 119.300 0.144 0.000 2.432 21 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 21 C C 2.695 177.833 174.990 0.246 0.000 1.249 21 C CA 1.577 60.740 59.018 0.243 0.000 1.725 21 C CB -1.076 26.736 27.740 0.119 0.000 2.028 21 C HN 0.606 nan 8.230 nan 0.000 0.477 22 K N -0.237 120.207 120.400 0.074 0.000 2.057 22 K HA -0.179 4.140 4.320 -0.000 0.000 0.207 22 K C 2.369 179.006 176.600 0.061 0.000 1.049 22 K CA 1.259 57.552 56.287 0.011 0.000 0.931 22 K CB -0.477 32.000 32.500 -0.038 0.000 0.714 22 K HN 0.567 nan 8.250 nan 0.000 0.440 23 Q N 0.541 120.395 119.800 0.089 0.000 2.079 23 Q HA -0.184 4.155 4.340 -0.000 0.000 0.200 23 Q C 1.811 177.872 176.000 0.101 0.000 0.974 23 Q CA 1.290 57.138 55.803 0.075 0.000 0.840 23 Q CB -0.124 28.664 28.738 0.084 0.000 0.898 23 Q HN 0.524 nan 8.270 nan 0.000 0.430 24 W N 0.742 122.037 121.300 -0.008 0.000 2.355 24 W HA -0.207 4.453 4.660 -0.001 0.000 0.309 24 W C 1.056 177.469 176.519 -0.176 0.000 1.206 24 W CA 1.629 58.909 57.345 -0.108 0.000 1.284 24 W CB -0.156 29.197 29.460 -0.178 0.000 1.145 24 W HN 0.374 nan 8.180 nan 0.000 0.502 25 H N -0.565 118.464 119.070 -0.069 0.000 2.551 25 H HA 0.177 4.732 4.556 -0.000 0.000 0.266 25 H C 1.741 176.969 175.328 -0.166 0.000 0.977 25 H CA 1.066 57.028 56.048 -0.143 0.000 1.163 25 H CB -0.460 29.305 29.762 0.005 0.000 1.381 25 H HN 0.186 nan 8.280 nan 0.000 0.581 26 G N 0.904 109.662 108.800 -0.070 0.000 2.221 26 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.265 26 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.265 26 G C -0.454 174.419 174.900 -0.045 0.000 1.041 26 G CA -0.072 44.986 45.100 -0.070 0.000 0.807 26 G HN 0.311 nan 8.290 nan 0.000 0.502 27 N N 1.452 120.117 118.700 -0.059 0.000 2.520 27 N HA 0.449 5.188 4.740 -0.000 0.000 0.273 27 N C -1.611 173.837 175.510 -0.104 0.000 1.155 27 N CA -1.059 51.933 53.050 -0.097 0.000 0.967 27 N CB 1.371 39.722 38.487 -0.227 0.000 1.092 27 N HN 0.290 nan 8.380 nan 0.000 0.457 28 P HA 0.233 nan 4.420 nan 0.000 0.278 28 P C -0.841 176.379 177.300 -0.134 0.000 1.266 28 P CA -0.535 62.459 63.100 -0.176 0.000 0.807 28 P CB 0.726 32.244 31.700 -0.304 0.000 1.094 29 A N 1.130 123.896 122.820 -0.091 0.000 2.366 29 A HA 0.559 4.879 4.320 -0.000 0.000 0.249 29 A C 0.571 178.128 177.584 -0.046 0.000 1.084 29 A CA 0.121 52.129 52.037 -0.049 0.000 0.794 29 A CB -0.472 18.508 19.000 -0.032 0.000 1.034 29 A HN 0.687 nan 8.150 nan 0.000 0.491 30 T N -0.953 113.602 114.554 0.002 0.000 2.916 30 T HA 0.711 5.061 4.350 -0.000 0.000 0.292 30 T C -2.994 171.726 174.700 0.033 0.000 1.064 30 T CA -1.731 60.391 62.100 0.036 0.000 1.011 30 T CB 0.914 69.841 68.868 0.100 0.000 1.152 30 T HN 0.407 nan 8.240 nan 0.000 0.510 31 P HA 0.368 nan 4.420 nan 0.000 0.267 31 P C -0.338 176.984 177.300 0.036 0.000 1.209 31 P CA -0.047 63.073 63.100 0.033 0.000 0.763 31 P CB 0.387 32.108 31.700 0.036 0.000 0.816 32 T N -0.685 113.888 114.554 0.031 0.000 2.864 32 T HA 0.758 5.108 4.350 -0.000 0.000 0.299 32 T C -1.027 173.692 174.700 0.032 0.000 1.166 32 T CA -0.975 61.145 62.100 0.034 0.000 1.007 32 T CB 2.295 71.183 68.868 0.033 0.000 1.219 32 T HN 0.519 nan 8.240 nan 0.000 0.506 33 E N 0.640 120.863 120.200 0.038 0.000 2.433 33 E HA 0.427 4.777 4.350 -0.000 0.000 0.278 33 E C -1.367 175.258 176.600 0.043 0.000 0.976 33 E CA -1.179 55.242 56.400 0.034 0.000 0.793 33 E CB 1.395 31.113 29.700 0.031 0.000 1.311 33 E HN 0.489 nan 8.360 nan 0.000 0.460 34 N N 1.150 119.868 118.700 0.029 0.000 2.414 34 N HA 0.090 4.830 4.740 -0.000 0.000 0.256 34 N C -0.326 175.197 175.510 0.021 0.000 1.029 34 N CA 0.072 53.136 53.050 0.023 0.000 0.948 34 N CB 1.260 39.739 38.487 -0.013 0.000 1.102 34 N HN 0.642 nan 8.380 nan 0.000 0.496 35 T N -0.011 114.584 114.554 0.070 0.000 3.215 35 T HA 0.356 4.706 4.350 -0.000 0.000 0.271 35 T C 0.932 175.620 174.700 -0.020 0.000 1.012 35 T CA 0.025 62.169 62.100 0.074 0.000 0.899 35 T CB -0.070 68.894 68.868 0.160 0.000 1.089 35 T HN 0.567 nan 8.240 nan 0.000 0.552 36 G N 0.712 109.402 108.800 -0.183 0.000 2.143 36 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.175 36 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.175 36 G C -0.335 173.967 174.900 -0.996 0.000 1.004 36 G CA -0.627 44.148 45.100 -0.542 0.000 0.671 36 G HN 0.525 nan 8.290 nan 0.000 0.512 37 F N -1.445 118.450 119.950 -0.092 0.000 2.631 37 F HA 0.604 5.130 4.527 -0.000 0.000 0.308 37 F C 0.952 176.689 175.800 -0.106 0.000 1.097 37 F CA -1.104 56.858 58.000 -0.063 0.000 0.952 37 F CB 0.943 39.955 39.000 0.020 0.000 1.307 37 F HN -0.091 nan 8.300 nan 0.000 0.450 38 H N -0.459 118.819 119.070 0.348 0.000 2.470 38 H HA -0.016 4.540 4.556 -0.000 0.000 0.289 38 H C 0.674 176.086 175.328 0.140 0.000 1.033 38 H CA 0.679 56.866 56.048 0.233 0.000 1.331 38 H CB 0.365 30.305 29.762 0.296 0.000 1.414 38 H HN 0.553 nan 8.280 nan 0.000 0.545 39 Q N 1.531 121.476 119.800 0.241 0.000 2.330 39 Q HA 0.038 4.378 4.340 -0.000 0.000 0.279 39 Q C -0.701 175.330 176.000 0.051 0.000 1.024 39 Q CA 0.351 56.197 55.803 0.072 0.000 0.900 39 Q CB 0.415 29.134 28.738 -0.031 0.000 1.221 39 Q HN 0.250 nan 8.270 nan 0.000 0.396 40 N N 3.818 122.524 118.700 0.009 0.000 3.126 40 N HA 0.271 5.011 4.740 -0.000 0.000 0.233 40 N C -2.869 172.634 175.510 -0.012 0.000 1.069 40 N CA -0.859 52.197 53.050 0.008 0.000 1.071 40 N CB 1.691 40.201 38.487 0.038 0.000 1.683 40 N HN 0.389 nan 8.380 nan 0.000 0.586 41 P HA 0.286 nan 4.420 nan 0.000 0.271 41 P C -1.854 175.424 177.300 -0.036 0.000 1.244 41 P CA -0.779 62.317 63.100 -0.005 0.000 0.793 41 P CB 0.380 32.088 31.700 0.014 0.000 0.984 42 P HA -0.021 nan 4.420 nan 0.000 0.223 42 P C -0.152 177.107 177.300 -0.067 0.000 1.151 42 P CA 1.563 64.636 63.100 -0.045 0.000 0.787 42 P CB 0.240 31.936 31.700 -0.006 0.000 0.788 43 D N -3.834 116.532 120.400 -0.057 0.000 2.710 43 D HA 0.205 4.845 4.640 -0.000 0.000 0.276 43 D C -1.108 175.174 176.300 -0.029 0.000 1.267 43 D CA -0.841 53.111 54.000 -0.080 0.000 0.772 43 D CB 0.134 40.962 40.800 0.048 0.000 1.299 43 D HN -0.354 nan 8.370 nan 0.000 0.421 44 F N 1.519 121.504 119.950 0.057 0.000 2.628 44 F HA 0.209 4.736 4.527 -0.000 0.000 0.362 44 F C 1.288 177.128 175.800 0.067 0.000 1.148 44 F CA 0.550 58.583 58.000 0.055 0.000 1.352 44 F CB 0.068 39.096 39.000 0.047 0.000 1.081 44 F HN 0.392 nan 8.300 nan 0.000 0.605 45 N N 0.614 119.488 118.700 0.290 0.000 2.972 45 N HA 0.238 4.978 4.740 -0.000 0.000 0.262 45 N C 0.068 175.690 175.510 0.187 0.000 1.478 45 N CA -0.872 52.305 53.050 0.211 0.000 0.841 45 N CB -0.032 38.565 38.487 0.184 0.000 1.512 45 N HN 0.332 nan 8.380 nan 0.000 0.548 46 F N -0.119 119.813 119.950 -0.030 0.000 2.236 46 F HA -0.094 4.432 4.527 -0.000 0.000 0.302 46 F C 0.993 176.698 175.800 -0.158 0.000 1.073 46 F CA 1.597 59.511 58.000 -0.144 0.000 1.336 46 F CB 0.059 38.873 39.000 -0.310 0.000 1.040 46 F HN 0.518 nan 8.300 nan 0.000 0.507 47 H N -1.435 117.697 119.070 0.103 0.000 2.652 47 H HA 0.301 4.857 4.556 -0.000 0.000 0.274 47 H C -0.180 175.015 175.328 -0.222 0.000 1.021 47 H CA 0.423 56.415 56.048 -0.093 0.000 1.187 47 H CB 0.025 29.801 29.762 0.022 0.000 1.505 47 H HN -0.008 nan 8.280 nan 0.000 0.530 48 T N 1.712 116.275 114.554 0.016 0.000 2.963 48 T HA 0.159 4.509 4.350 -0.000 0.000 0.328 48 T C 0.052 174.893 174.700 0.234 0.000 1.048 48 T CA -0.485 61.633 62.100 0.031 0.000 1.033 48 T CB 0.512 69.445 68.868 0.108 0.000 1.010 48 T HN 0.080 nan 8.240 nan 0.000 0.469 49 Y N 1.078 121.393 120.300 0.025 0.000 2.503 49 Y HA 0.413 4.963 4.550 -0.000 0.000 0.278 49 Y C 1.054 177.050 175.900 0.160 0.000 1.111 49 Y CA -0.393 57.699 58.100 -0.013 0.000 1.270 49 Y CB 0.178 38.526 38.460 -0.187 0.000 1.063 49 Y HN 0.281 nan 8.280 nan 0.000 0.548 50 K N 0.766 121.334 120.400 0.280 0.000 2.426 50 K HA 0.568 4.887 4.320 -0.000 0.000 0.254 50 K C -2.123 174.537 176.600 0.101 0.000 0.936 50 K CA -0.638 55.772 56.287 0.204 0.000 0.801 50 K CB 1.407 33.972 32.500 0.109 0.000 1.139 50 K HN -0.007 nan 8.250 nan 0.000 0.424 51 L N 5.169 126.404 121.223 0.021 0.000 2.491 51 L HA 0.467 4.807 4.340 -0.000 0.000 0.267 51 L C -1.564 175.229 176.870 -0.128 0.000 0.971 51 L CA -0.646 54.116 54.840 -0.129 0.000 0.857 51 L CB 2.022 43.850 42.059 -0.386 0.000 1.226 51 L HN 0.443 nan 8.230 nan 0.000 0.408 52 V N 5.979 125.833 119.914 -0.099 0.000 2.397 52 V HA 0.352 4.472 4.120 -0.000 0.000 0.262 52 V C 0.660 176.694 176.094 -0.099 0.000 1.047 52 V CA -0.259 61.988 62.300 -0.088 0.000 1.003 52 V CB 0.079 31.824 31.823 -0.130 0.000 1.037 52 V HN 0.663 nan 8.190 nan 0.000 0.480 53 R N 5.343 125.812 120.500 -0.051 0.000 2.410 53 R HA 0.701 5.041 4.340 -0.000 0.000 0.288 53 R C -0.544 175.744 176.300 -0.021 0.000 1.051 53 R CA -0.262 55.777 56.100 -0.101 0.000 1.021 53 R CB 1.014 31.252 30.300 -0.104 0.000 1.032 53 R HN 0.597 nan 8.270 nan 0.000 0.481 54 M N 2.345 121.841 119.600 -0.173 0.000 2.213 54 M HA 0.306 4.786 4.480 -0.000 0.000 0.286 54 M C -1.366 174.864 176.300 -0.117 0.000 1.008 54 M CA -0.439 54.887 55.300 0.044 0.000 0.937 54 M CB 2.336 35.022 32.600 0.143 0.000 1.600 54 M HN 0.581 nan 8.290 nan 0.000 0.450 55 H N 0.729 119.986 119.070 0.311 0.000 2.840 55 H HA 0.301 4.857 4.556 -0.000 0.000 0.340 55 H C -1.091 174.384 175.328 0.246 0.000 1.004 55 H CA -0.736 55.450 56.048 0.230 0.000 1.288 55 H CB 1.783 31.569 29.762 0.041 0.000 1.607 55 H HN 0.584 nan 8.280 nan 0.000 0.522 56 E N 2.854 123.225 120.200 0.286 0.000 2.392 56 E HA 0.109 4.459 4.350 -0.000 0.000 0.264 56 E C -0.364 176.239 176.600 0.006 0.000 1.024 56 E CA -0.164 56.247 56.400 0.019 0.000 0.903 56 E CB 0.689 30.293 29.700 -0.159 0.000 0.963 56 E HN 0.405 nan 8.360 nan 0.000 0.432 57 Q N 2.078 121.842 119.800 -0.061 0.000 2.281 57 Q HA 0.154 4.494 4.340 -0.000 0.000 0.263 57 Q C -1.291 174.645 176.000 -0.107 0.000 0.989 57 Q CA -0.401 55.345 55.803 -0.095 0.000 0.852 57 Q CB 1.978 30.622 28.738 -0.156 0.000 1.337 57 Q HN 0.571 nan 8.270 nan 0.000 0.418 58 E N 3.328 123.474 120.200 -0.089 0.000 2.223 58 E HA 0.379 4.728 4.350 -0.000 0.000 0.282 58 E C -0.780 175.766 176.600 -0.089 0.000 1.046 58 E CA -0.069 56.285 56.400 -0.077 0.000 0.857 58 E CB 0.570 30.236 29.700 -0.057 0.000 1.055 58 E HN 0.439 nan 8.360 nan 0.000 0.409 59 I N 4.561 125.078 120.570 -0.090 0.000 2.410 59 I HA 0.132 4.302 4.170 -0.000 0.000 0.286 59 I C -0.616 175.484 176.117 -0.027 0.000 1.009 59 I CA -0.673 60.571 61.300 -0.094 0.000 1.111 59 I CB 1.655 39.533 38.000 -0.205 0.000 1.262 59 I HN 0.615 nan 8.210 nan 0.000 0.443 60 D N 5.418 125.812 120.400 -0.009 0.000 2.708 60 D HA -0.188 4.452 4.640 -0.000 0.000 0.236 60 D C 1.128 177.429 176.300 0.001 0.000 1.146 60 D CA 1.609 55.615 54.000 0.009 0.000 0.662 60 D CB -0.911 39.908 40.800 0.031 0.000 1.059 60 D HN 1.154 nan 8.370 nan 0.000 0.428 61 G N -0.496 108.297 108.800 -0.010 0.000 2.184 61 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.264 61 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.264 61 G C 0.360 175.252 174.900 -0.013 0.000 0.975 61 G CA 0.621 45.714 45.100 -0.012 0.000 0.642 61 G HN 0.533 nan 8.290 nan 0.000 0.536 62 R N -0.605 119.887 120.500 -0.013 0.000 2.599 62 R HA 0.577 4.916 4.340 -0.000 0.000 0.295 62 R C -0.394 175.892 176.300 -0.023 0.000 0.963 62 R CA -1.085 55.008 56.100 -0.010 0.000 0.883 62 R CB 1.649 31.953 30.300 0.008 0.000 1.171 62 R HN 0.173 nan 8.270 nan 0.000 0.450 63 I N 1.894 122.447 120.570 -0.029 0.000 2.588 63 I HA 0.027 4.197 4.170 -0.000 0.000 0.283 63 I C -0.167 175.934 176.117 -0.027 0.000 1.119 63 I CA 0.681 61.953 61.300 -0.047 0.000 1.419 63 I CB 0.422 38.382 38.000 -0.067 0.000 1.394 63 I HN 0.509 nan 8.210 nan 0.000 0.562 64 D N 5.719 126.092 120.400 -0.044 0.000 2.559 64 D HA 0.359 4.998 4.640 -0.000 0.000 0.250 64 D C -2.068 174.239 176.300 0.012 0.000 1.135 64 D CA -0.252 53.737 54.000 -0.018 0.000 0.955 64 D CB 1.559 42.318 40.800 -0.069 0.000 1.442 64 D HN 0.441 nan 8.370 nan 0.000 0.471 65 W N 3.251 124.390 121.300 -0.268 0.000 2.631 65 W HA 0.443 5.103 4.660 -0.000 0.000 0.321 65 W C -1.517 174.497 176.519 -0.842 0.000 1.004 65 W CA -0.847 56.261 57.345 -0.395 0.000 1.291 65 W CB 0.332 29.646 29.460 -0.243 0.000 1.300 65 W HN 0.228 nan 8.180 nan 0.000 0.422 66 L N 6.361 127.332 121.223 -0.420 0.000 2.289 66 L HA 0.497 4.836 4.340 -0.000 0.000 0.285 66 L C -0.534 176.087 176.870 -0.415 0.000 1.049 66 L CA -0.688 53.772 54.840 -0.635 0.000 0.804 66 L CB 0.557 42.079 42.059 -0.895 0.000 1.195 66 L HN 0.027 nan 8.230 nan 0.000 0.428 67 F N 2.849 122.836 119.950 0.061 0.000 2.508 67 F HA 0.509 5.036 4.527 -0.000 0.000 0.325 67 F C -0.391 175.616 175.800 0.346 0.000 1.090 67 F CA -1.184 56.867 58.000 0.086 0.000 0.945 67 F CB 1.552 40.521 39.000 -0.051 0.000 1.156 67 F HN 0.171 nan 8.300 nan 0.000 0.463 68 F N 5.184 125.299 119.950 0.275 0.000 2.902 68 F HA 0.449 4.976 4.527 -0.000 0.000 0.368 68 F C -2.655 173.186 175.800 0.069 0.000 1.202 68 F CA -2.372 55.733 58.000 0.175 0.000 1.109 68 F CB 1.817 40.895 39.000 0.131 0.000 1.418 68 F HN 0.135 nan 8.300 nan 0.000 0.527 69 P HA 0.082 nan 4.420 nan 0.000 0.252 69 P C -0.560 176.768 177.300 0.046 0.000 1.727 69 P CA 0.038 63.143 63.100 0.008 0.000 1.134 69 P CB 0.264 31.962 31.700 -0.003 0.000 1.876 70 D N 2.645 123.079 120.400 0.057 0.000 2.414 70 D HA 0.109 4.749 4.640 -0.000 0.000 0.242 70 D C 0.282 176.826 176.300 0.406 0.000 1.129 70 D CA 0.747 54.873 54.000 0.210 0.000 0.885 70 D CB 0.799 41.665 40.800 0.111 0.000 1.198 70 D HN 0.402 nan 8.370 nan 0.000 0.437 71 Q N 0.937 121.017 119.800 0.467 0.000 2.687 71 Q HA 0.259 4.598 4.340 -0.000 0.000 0.295 71 Q C -0.912 175.104 176.000 0.026 0.000 0.920 71 Q CA -1.032 54.922 55.803 0.251 0.000 0.766 71 Q CB 0.252 29.027 28.738 0.062 0.000 1.467 71 Q HN 0.480 nan 8.270 nan 0.000 0.415 72 C N 1.488 120.646 119.300 -0.237 0.000 2.563 72 C HA 0.110 4.570 4.460 -0.000 0.000 0.411 72 C C 1.292 176.132 174.990 -0.249 0.000 1.386 72 C CA 0.040 58.842 59.018 -0.359 0.000 1.703 72 C CB -0.249 27.119 27.740 -0.620 0.000 2.596 72 C HN 0.784 nan 8.230 nan 0.000 0.605 73 R N 3.099 123.451 120.500 -0.247 0.000 2.299 73 R HA 0.044 4.384 4.340 -0.000 0.000 0.197 73 R C 0.897 177.180 176.300 -0.028 0.000 0.971 73 R CA 0.242 56.241 56.100 -0.168 0.000 1.030 73 R CB -0.695 29.383 30.300 -0.370 0.000 0.932 73 R HN 0.933 nan 8.270 nan 0.000 0.477 74 H N -0.613 118.418 119.070 -0.066 0.000 2.506 74 H HA -0.160 4.396 4.556 -0.000 0.000 0.323 74 H C -0.012 175.343 175.328 0.044 0.000 1.076 74 H CA 0.427 56.479 56.048 0.007 0.000 1.108 74 H CB -1.996 27.805 29.762 0.064 0.000 1.569 74 H HN 0.208 nan 8.280 nan 0.000 0.399 75 C N 1.104 120.439 119.300 0.057 0.000 2.502 75 C HA -0.070 4.390 4.460 -0.000 0.000 0.404 75 C C 2.709 177.769 174.990 0.117 0.000 1.409 75 C CA -0.058 59.016 59.018 0.095 0.000 1.648 75 C CB -0.496 27.303 27.740 0.098 0.000 2.571 75 C HN 0.595 nan 8.230 nan 0.000 0.601 76 I N 2.050 122.703 120.570 0.139 0.000 2.286 76 I HA -0.145 4.024 4.170 -0.000 0.000 0.248 76 I C 1.586 177.815 176.117 0.187 0.000 1.115 76 I CA 1.677 63.080 61.300 0.171 0.000 1.392 76 I CB -0.198 37.879 38.000 0.129 0.000 1.065 76 I HN 0.799 nan 8.210 nan 0.000 0.418 77 A N 2.205 125.095 122.820 0.117 0.000 2.709 77 A HA 0.436 4.756 4.320 -0.000 0.000 0.332 77 A C -2.427 175.174 177.584 0.029 0.000 1.241 77 A CA -1.187 50.904 52.037 0.091 0.000 0.782 77 A CB -0.217 18.832 19.000 0.082 0.000 1.109 77 A HN -0.051 nan 8.150 nan 0.000 0.472 78 P HA 0.218 nan 4.420 nan 0.000 0.275 78 P C -2.259 175.021 177.300 -0.032 0.000 1.276 78 P CA -1.102 61.958 63.100 -0.068 0.000 0.782 78 P CB 1.301 32.879 31.700 -0.203 0.000 0.851 79 P HA -0.106 nan 4.420 nan 0.000 0.223 79 P C 1.467 178.766 177.300 -0.003 0.000 1.151 79 P CA 0.722 63.821 63.100 -0.002 0.000 0.787 79 P CB -0.305 31.394 31.700 -0.003 0.000 0.788 80 C N 0.025 119.335 119.300 0.017 0.000 2.432 80 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 80 C C 2.640 177.618 174.990 -0.019 0.000 1.249 80 C CA 0.933 59.977 59.018 0.043 0.000 1.725 80 C CB -1.896 25.948 27.740 0.173 0.000 2.028 80 C HN 0.144 nan 8.230 nan 0.000 0.477 81 K N 1.766 122.144 120.400 -0.037 0.000 2.057 81 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 81 K C 2.391 178.963 176.600 -0.047 0.000 1.050 81 K CA 1.446 57.691 56.287 -0.070 0.000 0.935 81 K CB -0.490 31.964 32.500 -0.076 0.000 0.715 81 K HN 0.511 nan 8.250 nan 0.000 0.439 82 A N 0.586 123.389 122.820 -0.028 0.000 1.948 82 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 82 A C 2.135 179.707 177.584 -0.021 0.000 1.177 82 A CA 2.356 54.385 52.037 -0.014 0.000 0.636 82 A CB -1.001 17.996 19.000 -0.005 0.000 0.815 82 A HN 0.461 nan 8.150 nan 0.000 0.449 83 T N -0.281 114.256 114.554 -0.028 0.000 2.809 83 T HA 0.133 4.483 4.350 -0.000 0.000 0.260 83 T C 2.281 176.956 174.700 -0.042 0.000 1.039 83 T CA 1.325 63.406 62.100 -0.031 0.000 1.141 83 T CB -0.414 68.436 68.868 -0.029 0.000 0.869 83 T HN 0.589 nan 8.240 nan 0.000 0.437 84 A N 1.812 124.594 122.820 -0.063 0.000 1.972 84 A HA -0.131 4.188 4.320 -0.000 0.000 0.219 84 A C 1.986 179.534 177.584 -0.060 0.000 1.169 84 A CA 1.586 53.575 52.037 -0.080 0.000 0.635 84 A CB -0.662 18.247 19.000 -0.151 0.000 0.810 84 A HN 0.311 nan 8.150 nan 0.000 0.446 85 D N -0.319 120.053 120.400 -0.047 0.000 2.265 85 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 85 D C 1.799 178.086 176.300 -0.021 0.000 0.977 85 D CA 0.960 54.943 54.000 -0.028 0.000 0.871 85 D CB -0.275 40.517 40.800 -0.014 0.000 0.925 85 D HN 0.475 nan 8.370 nan 0.000 0.485 86 M N -0.515 119.072 119.600 -0.023 0.000 2.476 86 M HA -0.065 4.415 4.480 -0.000 0.000 0.262 86 M C 1.816 178.105 176.300 -0.018 0.000 1.079 86 M CA 0.962 56.252 55.300 -0.018 0.000 1.104 86 M CB 0.083 32.672 32.600 -0.019 0.000 1.409 86 M HN 0.038 nan 8.290 nan 0.000 0.467 87 E N -0.128 120.059 120.200 -0.022 0.000 2.288 87 E HA -0.036 4.314 4.350 -0.000 0.000 0.200 87 E C -0.313 176.276 176.600 -0.019 0.000 0.880 87 E CA 0.281 56.669 56.400 -0.020 0.000 0.971 87 E CB 0.875 30.562 29.700 -0.022 0.000 0.954 87 E HN 0.123 nan 8.360 nan 0.000 0.489 88 D N -0.100 120.284 120.400 -0.026 0.000 2.419 88 D HA 0.051 4.691 4.640 -0.000 0.000 0.219 88 D C -0.445 175.837 176.300 -0.031 0.000 1.349 88 D CA -0.098 53.888 54.000 -0.025 0.000 0.964 88 D CB 1.101 41.886 40.800 -0.026 0.000 1.463 88 D HN 0.030 nan 8.370 nan 0.000 0.573 89 E N 0.834 121.023 120.200 -0.018 0.000 2.409 89 E HA -0.092 4.258 4.350 -0.000 0.000 0.198 89 E C 1.259 177.852 176.600 -0.012 0.000 1.024 89 E CA 0.862 57.254 56.400 -0.013 0.000 0.861 89 E CB 0.249 29.950 29.700 0.000 0.000 0.788 89 E HN 0.435 nan 8.360 nan 0.000 0.521 90 S N -0.484 115.207 115.700 -0.015 0.000 2.556 90 S HA 0.268 4.738 4.470 -0.000 0.000 0.216 90 S C 1.856 176.440 174.600 -0.027 0.000 0.970 90 S CA 0.196 58.391 58.200 -0.009 0.000 0.912 90 S CB 0.645 63.844 63.200 -0.001 0.000 0.790 90 S HN 0.218 nan 8.310 nan 0.000 0.504 91 A N 1.738 124.524 122.820 -0.057 0.000 1.898 91 A HA 0.372 4.691 4.320 -0.000 0.000 0.216 91 A C 0.916 178.409 177.584 -0.152 0.000 1.181 91 A CA 0.626 52.604 52.037 -0.099 0.000 0.620 91 A CB -0.344 18.577 19.000 -0.131 0.000 0.819 91 A HN 0.620 nan 8.150 nan 0.000 0.442 92 I N 0.275 120.752 120.570 -0.155 0.000 2.418 92 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 92 I C -1.049 175.058 176.117 -0.017 0.000 1.008 92 I CA -0.381 60.829 61.300 -0.150 0.000 1.104 92 I CB 1.894 39.726 38.000 -0.279 0.000 1.264 92 I HN 0.081 nan 8.210 nan 0.000 0.438 93 I N 5.323 125.924 120.570 0.051 0.000 2.385 93 I HA 0.227 4.396 4.170 -0.000 0.000 0.294 93 I C 0.018 176.243 176.117 0.180 0.000 0.988 93 I CA -0.374 60.985 61.300 0.099 0.000 1.265 93 I CB 1.009 39.064 38.000 0.092 0.000 1.388 93 I HN 0.573 nan 8.210 nan 0.000 0.480 94 H N 5.025 124.131 119.070 0.059 0.000 2.673 94 H HA 0.169 4.724 4.556 -0.000 0.000 0.293 94 H C -0.918 174.450 175.328 0.065 0.000 1.065 94 H CA -0.928 55.164 56.048 0.074 0.000 1.236 94 H CB 0.809 30.609 29.762 0.062 0.000 1.389 94 H HN 0.559 nan 8.280 nan 0.000 0.481 95 D N 3.343 123.850 120.400 0.178 0.000 2.358 95 D HA -0.084 4.556 4.640 -0.000 0.000 0.258 95 D C 1.079 177.362 176.300 -0.027 0.000 1.223 95 D CA 0.040 54.080 54.000 0.068 0.000 0.886 95 D CB 0.914 41.771 40.800 0.094 0.000 1.120 95 D HN 0.569 nan 8.370 nan 0.000 0.482 96 D N 3.321 123.687 120.400 -0.056 0.000 2.144 96 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 96 D C 1.725 177.997 176.300 -0.047 0.000 0.978 96 D CA 1.289 55.237 54.000 -0.087 0.000 0.833 96 D CB 0.013 40.774 40.800 -0.064 0.000 0.961 96 D HN 0.478 nan 8.370 nan 0.000 0.470 97 A N -0.473 122.337 122.820 -0.017 0.000 1.969 97 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 97 A C 2.237 179.821 177.584 0.001 0.000 1.169 97 A CA 2.615 54.648 52.037 -0.006 0.000 0.635 97 A CB -0.554 18.449 19.000 0.005 0.000 0.810 97 A HN 0.451 nan 8.150 nan 0.000 0.445 98 T N -6.392 108.174 114.554 0.020 0.000 2.969 98 T HA 0.437 4.786 4.350 -0.000 0.000 0.250 98 T C 1.443 176.174 174.700 0.052 0.000 1.021 98 T CA 1.087 63.211 62.100 0.039 0.000 1.003 98 T CB 0.400 69.311 68.868 0.072 0.000 1.040 98 T HN 1.687 nan 8.240 nan 0.000 0.492 99 G N 0.840 109.677 108.800 0.062 0.000 2.176 99 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 99 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 99 G C 0.456 175.514 174.900 0.262 0.000 0.979 99 G CA -0.132 45.049 45.100 0.135 0.000 0.641 99 G HN 1.030 nan 8.290 nan 0.000 0.530 100 C N 1.361 120.775 119.300 0.190 0.000 2.596 100 C HA 0.483 4.943 4.460 -0.000 0.000 0.414 100 C C 1.205 176.428 174.990 0.389 0.000 1.396 100 C CA 0.143 59.289 59.018 0.213 0.000 1.698 100 C CB -0.230 27.581 27.740 0.118 0.000 2.572 100 C HN 0.679 nan 8.230 nan 0.000 0.604 101 V N 8.371 128.600 119.914 0.526 0.000 2.334 101 V HA 0.302 4.422 4.120 -0.000 0.000 0.267 101 V C 0.067 176.318 176.094 0.261 0.000 1.040 101 V CA -0.237 62.227 62.300 0.273 0.000 0.866 101 V CB 0.803 32.667 31.823 0.069 0.000 1.019 101 V HN 0.745 nan 8.190 nan 0.000 0.468 102 L N 6.558 127.920 121.223 0.233 0.000 2.276 102 L HA 0.601 4.941 4.340 -0.000 0.000 0.286 102 L C -0.604 176.418 176.870 0.252 0.000 1.024 102 L CA -0.026 54.942 54.840 0.214 0.000 0.826 102 L CB 0.699 42.857 42.059 0.164 0.000 1.211 102 L HN 0.376 nan 8.230 nan 0.000 0.422 103 F N 3.185 123.107 119.950 -0.048 0.000 2.495 103 F HA 0.411 4.938 4.527 -0.000 0.000 0.365 103 F C 1.145 176.934 175.800 -0.018 0.000 1.090 103 F CA -0.130 57.842 58.000 -0.048 0.000 1.235 103 F CB 0.943 39.884 39.000 -0.098 0.000 1.119 103 F HN 0.616 nan 8.300 nan 0.000 0.562 104 T N 1.478 116.091 114.554 0.098 0.000 2.949 104 T HA 0.427 4.777 4.350 -0.000 0.000 0.287 104 T C -2.102 172.649 174.700 0.084 0.000 1.034 104 T CA -2.264 59.886 62.100 0.084 0.000 1.018 104 T CB 2.013 70.910 68.868 0.048 0.000 1.135 104 T HN 0.191 nan 8.240 nan 0.000 0.532 105 P HA -0.066 nan 4.420 nan 0.000 0.220 105 P C 1.313 178.645 177.300 0.053 0.000 1.144 105 P CA 0.950 64.106 63.100 0.093 0.000 0.800 105 P CB 0.030 31.781 31.700 0.084 0.000 0.772 106 K N -0.741 119.676 120.400 0.029 0.000 2.360 106 K HA -0.103 4.217 4.320 -0.000 0.000 0.201 106 K C 1.778 178.371 176.600 -0.011 0.000 1.046 106 K CA 1.796 58.086 56.287 0.006 0.000 0.940 106 K CB -1.128 31.370 32.500 -0.004 0.000 0.748 106 K HN 0.368 nan 8.250 nan 0.000 0.465 107 T N -0.547 113.996 114.554 -0.018 0.000 2.849 107 T HA -0.174 4.176 4.350 -0.000 0.000 0.270 107 T C 1.820 176.518 174.700 -0.002 0.000 1.066 107 T CA 1.182 63.260 62.100 -0.037 0.000 1.130 107 T CB -0.087 68.758 68.868 -0.038 0.000 0.864 107 T HN 0.240 nan 8.240 nan 0.000 0.481 108 K N 1.226 121.632 120.400 0.010 0.000 2.211 108 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 108 K C 0.908 177.504 176.600 -0.005 0.000 1.047 108 K CA 1.649 57.932 56.287 -0.007 0.000 0.935 108 K CB -0.182 32.317 32.500 -0.002 0.000 0.728 108 K HN 0.358 nan 8.250 nan 0.000 0.452 109 D N 0.649 121.049 120.400 -0.000 0.000 2.339 109 D HA 0.041 4.680 4.640 -0.000 0.000 0.217 109 D C 0.098 176.403 176.300 0.009 0.000 1.050 109 D CA 0.189 54.191 54.000 0.003 0.000 0.856 109 D CB 0.160 40.961 40.800 0.001 0.000 0.922 109 D HN 0.201 nan 8.370 nan 0.000 0.518 110 L N 1.801 123.033 121.223 0.015 0.000 2.367 110 L HA 0.091 4.431 4.340 -0.000 0.000 0.275 110 L C 1.961 178.869 176.870 0.063 0.000 1.129 110 L CA -0.244 54.612 54.840 0.027 0.000 0.839 110 L CB 1.096 43.170 42.059 0.025 0.000 1.133 110 L HN -0.004 nan 8.230 nan 0.000 0.453 111 E N 0.931 121.157 120.200 0.043 0.000 2.112 111 E HA -0.153 4.196 4.350 -0.000 0.000 0.190 111 E C 0.201 176.834 176.600 0.056 0.000 0.979 111 E CA 0.625 57.056 56.400 0.052 0.000 0.814 111 E CB 0.139 29.852 29.700 0.022 0.000 0.762 111 E HN 0.509 nan 8.360 nan 0.000 0.460 112 D N 0.359 120.768 120.400 0.015 0.000 2.622 112 D HA 0.035 4.674 4.640 -0.000 0.000 0.262 112 D C 0.305 176.569 176.300 -0.061 0.000 1.189 112 D CA -0.710 53.256 54.000 -0.056 0.000 0.985 112 D CB -0.019 40.740 40.800 -0.069 0.000 0.994 112 D HN 0.353 nan 8.370 nan 0.000 0.513 113 Y N 0.485 120.778 120.300 -0.013 0.000 2.314 113 Y HA 0.072 4.622 4.550 -0.000 0.000 0.293 113 Y C 1.599 177.503 175.900 0.007 0.000 1.129 113 Y CA 0.837 58.935 58.100 -0.004 0.000 1.201 113 Y CB -0.313 38.152 38.460 0.008 0.000 0.999 113 Y HN 0.097 nan 8.280 nan 0.000 0.541 114 E N 0.781 120.476 120.200 -0.843 0.000 2.085 114 E HA -0.174 4.175 4.350 -0.000 0.000 0.194 114 E C 2.286 178.775 176.600 -0.184 0.000 0.994 114 E CA 1.545 57.641 56.400 -0.507 0.000 0.801 114 E CB -0.205 29.176 29.700 -0.532 0.000 0.743 114 E HN 0.502 nan 8.360 nan 0.000 0.453 115 S N 0.337 115.940 115.700 -0.163 0.000 2.383 115 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 115 S C 2.145 176.721 174.600 -0.041 0.000 1.030 115 S CA 0.847 58.996 58.200 -0.086 0.000 1.002 115 S CB -0.084 63.069 63.200 -0.077 0.000 0.829 115 S HN 0.072 nan 8.310 nan 0.000 0.467 116 V N 1.980 121.885 119.914 -0.014 0.000 2.307 116 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 116 V C 2.053 178.189 176.094 0.070 0.000 1.045 116 V CA 1.479 63.796 62.300 0.028 0.000 1.024 116 V CB -0.616 31.228 31.823 0.035 0.000 0.651 116 V HN 0.461 nan 8.190 nan 0.000 0.449 117 I N 1.258 121.882 120.570 0.091 0.000 2.179 117 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 117 I C 2.625 178.746 176.117 0.006 0.000 1.088 117 I CA 1.971 63.319 61.300 0.080 0.000 1.357 117 I CB -0.565 37.505 38.000 0.117 0.000 1.051 117 I HN 0.494 nan 8.210 nan 0.000 0.409 118 S N 1.182 116.870 115.700 -0.020 0.000 2.481 118 S HA 0.003 4.473 4.470 -0.000 0.000 0.231 118 S C 2.088 176.655 174.600 -0.056 0.000 0.996 118 S CA 0.628 58.799 58.200 -0.050 0.000 0.942 118 S CB -0.286 62.882 63.200 -0.053 0.000 0.768 118 S HN 0.388 nan 8.310 nan 0.000 0.520 119 A N 0.455 123.254 122.820 -0.035 0.000 2.067 119 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 119 A C 1.405 178.962 177.584 -0.045 0.000 1.158 119 A CA 0.704 52.720 52.037 -0.036 0.000 0.661 119 A CB -1.231 17.758 19.000 -0.018 0.000 0.801 119 A HN 0.725 nan 8.150 nan 0.000 0.452 120 C N 1.317 120.592 119.300 -0.041 0.000 2.555 120 C HA 0.435 4.894 4.460 -0.000 0.000 0.385 120 C C -0.959 173.943 174.990 -0.148 0.000 1.296 120 C CA -1.495 57.495 59.018 -0.047 0.000 1.757 120 C CB 0.078 27.805 27.740 -0.021 0.000 2.445 120 C HN 0.390 nan 8.230 nan 0.000 0.571 121 P HA -0.028 nan 4.420 nan 0.000 0.226 121 P C 0.045 177.000 177.300 -0.575 0.000 1.153 121 P CA 1.395 64.216 63.100 -0.465 0.000 0.777 121 P CB -0.068 31.214 31.700 -0.697 0.000 0.794 122 Y N -1.664 118.601 120.300 -0.059 0.000 2.458 122 Y HA 0.212 4.762 4.550 -0.000 0.000 0.256 122 Y C 0.437 176.283 175.900 -0.089 0.000 1.159 122 Y CA -0.761 57.343 58.100 0.006 0.000 1.261 122 Y CB -0.708 37.806 38.460 0.090 0.000 1.119 122 Y HN -0.109 nan 8.280 nan 0.000 0.524 123 D N -0.002 120.288 120.400 -0.184 0.000 2.735 123 D HA -0.165 4.475 4.640 -0.000 0.000 0.235 123 D C 0.462 176.765 176.300 0.006 0.000 1.175 123 D CA 0.540 54.411 54.000 -0.216 0.000 0.683 123 D CB -0.740 39.697 40.800 -0.605 0.000 1.008 123 D HN 0.189 nan 8.370 nan 0.000 0.416 124 V N 0.138 119.994 119.914 -0.097 0.000 2.690 124 V HA 0.214 4.334 4.120 -0.000 0.000 0.240 124 V C -1.566 174.264 176.094 -0.441 0.000 1.078 124 V CA 0.913 62.978 62.300 -0.391 0.000 1.102 124 V CB -0.555 30.981 31.823 -0.479 0.000 0.800 124 V HN 0.298 nan 8.190 nan 0.000 0.479 125 P HA 0.254 nan 4.420 nan 0.000 0.271 125 P C -0.511 176.740 177.300 -0.082 0.000 1.218 125 P CA 0.356 63.268 63.100 -0.313 0.000 0.780 125 P CB 0.543 32.162 31.700 -0.135 0.000 0.901 126 R N 1.523 122.003 120.500 -0.033 0.000 2.725 126 R HA 0.431 4.771 4.340 -0.000 0.000 0.277 126 R C -0.283 176.143 176.300 0.209 0.000 0.987 126 R CA -0.924 55.239 56.100 0.103 0.000 0.901 126 R CB 2.458 32.831 30.300 0.121 0.000 1.207 126 R HN 0.469 nan 8.270 nan 0.000 0.463 127 K N 1.547 122.030 120.400 0.139 0.000 2.159 127 K HA 0.313 4.632 4.320 -0.000 0.000 0.266 127 K C -0.287 176.238 176.600 -0.126 0.000 0.975 127 K CA -0.534 55.757 56.287 0.005 0.000 0.865 127 K CB 1.902 34.285 32.500 -0.196 0.000 1.087 127 K HN 0.309 nan 8.250 nan 0.000 0.446 128 V N 3.709 123.301 119.914 -0.537 0.000 3.051 128 V HA 0.123 4.243 4.120 -0.000 0.000 0.306 128 V C 1.263 177.112 176.094 -0.409 0.000 1.083 128 V CA 0.875 62.661 62.300 -0.857 0.000 1.104 128 V CB 1.225 32.077 31.823 -1.619 0.000 1.027 128 V HN 1.055 nan 8.190 nan 0.000 0.483 129 A N 3.547 126.211 122.820 -0.259 0.000 1.902 129 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 129 A C 1.702 179.194 177.584 -0.154 0.000 1.181 129 A CA 1.800 53.749 52.037 -0.148 0.000 0.623 129 A CB -0.492 18.467 19.000 -0.067 0.000 0.818 129 A HN 0.932 nan 8.150 nan 0.000 0.443 130 E N -0.088 120.011 120.200 -0.169 0.000 2.481 130 E HA 0.100 4.450 4.350 -0.000 0.000 0.195 130 E C 0.724 177.242 176.600 -0.137 0.000 1.047 130 E CA 0.627 56.952 56.400 -0.125 0.000 0.867 130 E CB 0.093 29.736 29.700 -0.096 0.000 0.858 130 E HN 0.681 nan 8.360 nan 0.000 0.513 131 S N -1.685 113.896 115.700 -0.198 0.000 2.757 131 S HA 0.287 4.757 4.470 -0.000 0.000 0.285 131 S C -0.131 174.315 174.600 -0.257 0.000 1.196 131 S CA -0.904 57.188 58.200 -0.180 0.000 0.856 131 S CB 0.415 63.529 63.200 -0.143 0.000 1.212 131 S HN -0.133 nan 8.310 nan 0.000 0.516 132 N N 0.754 119.325 118.700 -0.214 0.000 2.461 132 N HA 0.142 4.882 4.740 -0.000 0.000 0.188 132 N C 0.316 175.713 175.510 -0.188 0.000 1.134 132 N CA 0.126 53.002 53.050 -0.289 0.000 0.878 132 N CB -0.326 38.089 38.487 -0.119 0.000 0.972 132 N HN 0.659 nan 8.380 nan 0.000 0.456 133 Q N 0.434 120.148 119.800 -0.143 0.000 2.349 133 Q HA 0.113 4.453 4.340 -0.000 0.000 0.287 133 Q C -0.543 175.529 176.000 0.118 0.000 1.044 133 Q CA 0.597 56.396 55.803 -0.006 0.000 0.918 133 Q CB 0.487 29.231 28.738 0.009 0.000 1.242 133 Q HN 0.130 nan 8.270 nan 0.000 0.405 134 M N 1.863 121.661 119.600 0.331 0.000 2.591 134 M HA 0.757 5.237 4.480 -0.000 0.000 0.306 134 M C -1.194 175.395 176.300 0.481 0.000 1.190 134 M CA -0.718 54.870 55.300 0.480 0.000 0.889 134 M CB 2.507 35.401 32.600 0.489 0.000 1.728 134 M HN 0.738 nan 8.290 nan 0.000 0.458 135 A N 2.053 124.954 122.820 0.136 0.000 2.593 135 A HA 0.991 5.311 4.320 -0.000 0.000 0.290 135 A C -1.522 175.692 177.584 -0.618 0.000 1.126 135 A CA -0.657 51.194 52.037 -0.310 0.000 0.695 135 A CB 2.116 20.719 19.000 -0.661 0.000 1.290 135 A HN 0.873 nan 8.150 nan 0.000 0.414 136 K N -1.145 118.641 120.400 -1.023 0.000 2.886 136 K HA 0.476 4.796 4.320 -0.000 0.000 0.291 136 K C -0.407 175.316 176.600 -1.462 0.000 1.057 136 K CA -0.407 55.210 56.287 -1.117 0.000 0.797 136 K CB 0.336 32.239 32.500 -0.995 0.000 1.490 136 K HN 1.458 nan 8.250 nan 0.000 0.365 137 C N 2.383 121.150 119.300 -0.888 0.000 2.502 137 C HA 0.067 4.527 4.460 -0.000 0.000 0.404 137 C C 0.626 175.462 174.990 -0.257 0.000 1.409 137 C CA 1.126 59.868 59.018 -0.458 0.000 1.648 137 C CB -0.953 26.705 27.740 -0.137 0.000 2.571 137 C HN 0.873 nan 8.230 nan 0.000 0.601 138 D N 4.551 124.911 120.400 -0.067 0.000 2.501 138 D HA 0.055 4.695 4.640 -0.000 0.000 0.226 138 D C 0.962 177.361 176.300 0.166 0.000 1.198 138 D CA -0.250 53.812 54.000 0.103 0.000 0.830 138 D CB -0.562 40.312 40.800 0.125 0.000 1.014 138 D HN 0.855 nan 8.370 nan 0.000 0.496 139 M N -0.152 119.530 119.600 0.137 0.000 2.762 139 M HA -0.310 4.170 4.480 -0.000 0.000 0.190 139 M C -0.420 175.945 176.300 0.109 0.000 0.586 139 M CA 0.375 55.706 55.300 0.051 0.000 0.620 139 M CB -1.975 30.493 32.600 -0.219 0.000 2.269 139 M HN 0.375 nan 8.290 nan 0.000 0.563 140 C N -0.289 119.141 119.300 0.218 0.000 4.028 140 C HA -0.218 4.242 4.460 -0.000 0.000 0.300 140 C C 1.585 176.613 174.990 0.063 0.000 1.399 140 C CA 0.516 59.633 59.018 0.165 0.000 2.051 140 C CB -2.862 24.846 27.740 -0.053 0.000 1.318 140 C HN 0.834 nan 8.230 nan 0.000 0.696 141 I N 2.795 123.435 120.570 0.117 0.000 2.236 141 I HA -0.212 3.957 4.170 -0.000 0.000 0.249 141 I C 2.177 178.338 176.117 0.074 0.000 1.102 141 I CA 2.740 64.091 61.300 0.085 0.000 1.365 141 I CB -0.241 37.824 38.000 0.109 0.000 1.051 141 I HN 0.682 nan 8.210 nan 0.000 0.420 142 D N 0.205 120.677 120.400 0.121 0.000 2.117 142 D HA -0.237 4.403 4.640 -0.000 0.000 0.198 142 D C 2.141 178.483 176.300 0.070 0.000 0.982 142 D CA 1.465 55.542 54.000 0.129 0.000 0.828 142 D CB -0.737 40.189 40.800 0.210 0.000 0.967 142 D HN 0.418 nan 8.370 nan 0.000 0.464 143 R N 0.568 121.058 120.500 -0.016 0.000 2.066 143 R HA 0.042 4.382 4.340 -0.000 0.000 0.232 143 R C 2.760 178.967 176.300 -0.156 0.000 1.131 143 R CA 1.517 57.502 56.100 -0.192 0.000 0.955 143 R CB -0.603 29.409 30.300 -0.479 0.000 0.851 143 R HN 0.403 nan 8.270 nan 0.000 0.432 144 I N -0.484 119.997 120.570 -0.148 0.000 2.830 144 I HA -0.061 4.109 4.170 -0.000 0.000 0.263 144 I C 1.441 177.548 176.117 -0.017 0.000 1.230 144 I CA 1.544 62.779 61.300 -0.110 0.000 1.480 144 I CB -0.422 37.513 38.000 -0.108 0.000 1.095 144 I HN 0.051 nan 8.210 nan 0.000 0.455 145 T N -3.076 111.476 114.554 -0.004 0.000 3.086 145 T HA 0.210 4.560 4.350 -0.000 0.000 0.250 145 T C 0.980 175.684 174.700 0.006 0.000 1.074 145 T CA -0.192 61.916 62.100 0.013 0.000 0.988 145 T CB -0.323 68.562 68.868 0.028 0.000 0.988 145 T HN 0.349 nan 8.240 nan 0.000 0.530 146 N N 0.844 119.538 118.700 -0.010 0.000 2.338 146 N HA 0.286 5.026 4.740 -0.000 0.000 0.251 146 N C 1.140 176.632 175.510 -0.030 0.000 1.199 146 N CA 0.500 53.545 53.050 -0.009 0.000 0.879 146 N CB 0.999 39.492 38.487 0.010 0.000 1.159 146 N HN 0.626 nan 8.380 nan 0.000 0.514 147 G N 0.733 109.512 108.800 -0.035 0.000 2.179 147 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 147 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 147 G C 0.053 174.910 174.900 -0.073 0.000 0.977 147 G CA 0.221 45.297 45.100 -0.041 0.000 0.641 147 G HN 0.265 nan 8.290 nan 0.000 0.533 148 L N -0.810 120.341 121.223 -0.120 0.000 2.335 148 L HA 0.775 5.115 4.340 -0.000 0.000 0.268 148 L C 1.082 177.804 176.870 -0.247 0.000 1.016 148 L CA -1.333 53.396 54.840 -0.186 0.000 0.805 148 L CB 1.103 43.003 42.059 -0.264 0.000 1.311 148 L HN 0.073 nan 8.230 nan 0.000 0.456 149 R N 0.164 120.485 120.500 -0.298 0.000 2.674 149 R HA 0.418 4.758 4.340 -0.000 0.000 0.266 149 R C -2.431 173.558 176.300 -0.518 0.000 1.016 149 R CA -1.687 54.148 56.100 -0.442 0.000 1.062 149 R CB 0.625 30.750 30.300 -0.293 0.000 1.142 149 R HN 0.278 nan 8.270 nan 0.000 0.517 150 P HA -0.099 nan 4.420 nan 0.000 0.266 150 P C -0.214 176.915 177.300 -0.285 0.000 1.193 150 P CA 0.413 63.266 63.100 -0.412 0.000 0.770 150 P CB 0.624 32.163 31.700 -0.269 0.000 0.836 151 A N 2.607 125.273 122.820 -0.256 0.000 1.940 151 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 151 A C 2.182 179.727 177.584 -0.065 0.000 1.176 151 A CA 2.099 54.025 52.037 -0.185 0.000 0.631 151 A CB -1.865 17.082 19.000 -0.087 0.000 0.814 151 A HN 0.775 nan 8.150 nan 0.000 0.446 152 C N -2.059 117.242 119.300 0.000 0.000 2.440 152 C HA 0.054 4.513 4.460 -0.000 0.000 0.278 152 C C 2.345 177.336 174.990 0.001 0.000 1.295 152 C CA 0.782 59.813 59.018 0.020 0.000 1.738 152 C CB -1.537 26.235 27.740 0.053 0.000 1.987 152 C HN 0.291 nan 8.230 nan 0.000 0.492 153 V N 1.752 121.664 119.914 -0.003 0.000 2.379 153 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 153 V C 2.900 178.962 176.094 -0.053 0.000 1.044 153 V CA 2.602 64.894 62.300 -0.014 0.000 1.036 153 V CB -1.224 30.578 31.823 -0.035 0.000 0.664 153 V HN 0.626 nan 8.190 nan 0.000 0.453 154 T N -0.785 113.713 114.554 -0.093 0.000 2.788 154 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 154 T C 2.105 176.767 174.700 -0.063 0.000 1.044 154 T CA 1.900 63.944 62.100 -0.093 0.000 1.139 154 T CB -0.282 68.505 68.868 -0.136 0.000 0.867 154 T HN 0.432 nan 8.240 nan 0.000 0.454 155 S N -0.231 115.437 115.700 -0.053 0.000 2.423 155 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 155 S C 1.242 175.821 174.600 -0.036 0.000 1.014 155 S CA 0.083 58.261 58.200 -0.038 0.000 0.965 155 S CB -0.619 62.565 63.200 -0.027 0.000 0.785 155 S HN 0.656 nan 8.310 nan 0.000 0.495 156 C N 4.384 123.663 119.300 -0.035 0.000 2.648 156 C HA 0.257 4.717 4.460 -0.000 0.000 0.406 156 C C -0.566 174.404 174.990 -0.032 0.000 1.406 156 C CA -1.577 57.420 59.018 -0.036 0.000 1.610 156 C CB 0.283 28.002 27.740 -0.035 0.000 2.451 156 C HN 0.458 nan 8.230 nan 0.000 0.608 157 P HA -0.004 nan 4.420 nan 0.000 0.227 157 P C 1.085 178.374 177.300 -0.018 0.000 1.161 157 P CA 1.517 64.602 63.100 -0.025 0.000 0.788 157 P CB -0.111 31.572 31.700 -0.028 0.000 0.822 158 T N -5.605 108.938 114.554 -0.019 0.000 3.069 158 T HA 0.425 4.775 4.350 -0.000 0.000 0.252 158 T C 1.407 176.103 174.700 -0.006 0.000 1.053 158 T CA 0.388 62.484 62.100 -0.007 0.000 0.964 158 T CB -0.556 68.310 68.868 -0.003 0.000 1.005 158 T HN 0.198 nan 8.240 nan 0.000 0.532 159 G N 1.027 109.818 108.800 -0.014 0.000 2.143 159 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 159 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 159 G C 1.110 175.984 174.900 -0.043 0.000 0.991 159 G CA 0.134 45.227 45.100 -0.012 0.000 0.689 159 G HN 0.999 nan 8.290 nan 0.000 0.522 160 A N -0.689 122.093 122.820 -0.063 0.000 1.902 160 A HA 0.351 4.670 4.320 -0.000 0.000 0.217 160 A C 1.560 179.030 177.584 -0.191 0.000 1.181 160 A CA 1.662 53.624 52.037 -0.125 0.000 0.623 160 A CB -0.130 18.820 19.000 -0.085 0.000 0.818 160 A HN 0.490 nan 8.150 nan 0.000 0.443 161 M N 1.478 121.013 119.600 -0.108 0.000 2.144 161 M HA 0.340 4.820 4.480 -0.000 0.000 0.356 161 M C -0.869 175.423 176.300 -0.014 0.000 1.217 161 M CA -0.044 55.216 55.300 -0.067 0.000 1.087 161 M CB 0.567 33.162 32.600 -0.009 0.000 1.609 161 M HN 0.281 nan 8.290 nan 0.000 0.467 162 N N 2.501 121.219 118.700 0.030 0.000 2.242 162 N HA 0.608 5.347 4.740 -0.000 0.000 0.292 162 N C -1.801 173.761 175.510 0.087 0.000 1.125 162 N CA -0.381 52.713 53.050 0.072 0.000 0.783 162 N CB 3.256 41.818 38.487 0.124 0.000 1.558 162 N HN 0.531 nan 8.380 nan 0.000 0.472 163 F N -0.020 119.819 119.950 -0.186 0.000 2.601 163 F HA 0.746 5.273 4.527 -0.000 0.000 0.309 163 F C -0.229 175.411 175.800 -0.265 0.000 1.089 163 F CA 0.007 57.762 58.000 -0.408 0.000 0.940 163 F CB 1.837 40.469 39.000 -0.613 0.000 1.273 163 F HN 0.620 nan 8.300 nan 0.000 0.450 164 G N 2.862 110.980 108.800 -1.137 0.000 2.335 164 G HA2 0.199 4.159 3.960 -0.000 0.000 0.291 164 G HA3 0.199 4.159 3.960 -0.000 0.000 0.291 164 G C -1.959 172.478 174.900 -0.771 0.000 1.261 164 G CA -0.943 43.691 45.100 -0.777 0.000 0.871 164 G HN 0.526 nan 8.290 nan 0.000 0.491 165 D N 0.159 120.310 120.400 -0.415 0.000 2.423 165 D HA 0.154 4.794 4.640 -0.000 0.000 0.238 165 D C 1.631 177.780 176.300 -0.251 0.000 1.142 165 D CA -0.388 53.437 54.000 -0.292 0.000 0.884 165 D CB 1.683 42.377 40.800 -0.176 0.000 1.199 165 D HN 0.293 nan 8.370 nan 0.000 0.438 166 L N 2.479 123.590 121.223 -0.187 0.000 2.012 166 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 166 L C 2.068 178.880 176.870 -0.096 0.000 1.073 166 L CA 1.842 56.609 54.840 -0.122 0.000 0.748 166 L CB -0.655 41.367 42.059 -0.062 0.000 0.891 166 L HN 0.295 nan 8.230 nan 0.000 0.431 167 S N -0.497 115.150 115.700 -0.088 0.000 2.370 167 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 167 S C 1.792 176.339 174.600 -0.089 0.000 1.033 167 S CA 1.696 59.852 58.200 -0.074 0.000 1.011 167 S CB -0.331 62.830 63.200 -0.064 0.000 0.852 167 S HN 0.576 nan 8.310 nan 0.000 0.457 168 E N 0.395 120.531 120.200 -0.107 0.000 2.077 168 E HA -0.097 4.252 4.350 -0.000 0.000 0.193 168 E C 2.120 178.650 176.600 -0.117 0.000 0.989 168 E CA 1.068 57.403 56.400 -0.109 0.000 0.800 168 E CB -0.095 29.535 29.700 -0.117 0.000 0.746 168 E HN 0.340 nan 8.360 nan 0.000 0.452 169 M N 0.403 119.929 119.600 -0.123 0.000 2.175 169 M HA -0.118 4.361 4.480 -0.000 0.000 0.264 169 M C 1.852 178.078 176.300 -0.124 0.000 1.063 169 M CA 1.456 56.699 55.300 -0.095 0.000 1.119 169 M CB -0.692 31.868 32.600 -0.066 0.000 1.377 169 M HN 0.111 nan 8.290 nan 0.000 0.415 170 E N 0.407 120.546 120.200 -0.101 0.000 2.077 170 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 170 E C 2.129 178.642 176.600 -0.145 0.000 0.989 170 E CA 1.308 57.648 56.400 -0.100 0.000 0.800 170 E CB -0.134 29.531 29.700 -0.058 0.000 0.746 170 E HN 0.501 nan 8.360 nan 0.000 0.452 171 A N 1.306 124.045 122.820 -0.134 0.000 1.898 171 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 171 A C 2.148 179.614 177.584 -0.196 0.000 1.181 171 A CA 1.433 53.390 52.037 -0.134 0.000 0.620 171 A CB -0.492 18.448 19.000 -0.099 0.000 0.819 171 A HN 0.253 nan 8.150 nan 0.000 0.442 172 M N -0.281 119.171 119.600 -0.245 0.000 2.086 172 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 172 M C 2.276 178.163 176.300 -0.689 0.000 1.067 172 M CA 1.794 56.888 55.300 -0.344 0.000 1.116 172 M CB -0.260 32.186 32.600 -0.257 0.000 1.348 172 M HN 0.410 nan 8.290 nan 0.000 0.407 173 A N -0.578 121.689 122.820 -0.921 0.000 1.908 173 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 173 A C 2.173 179.471 177.584 -0.476 0.000 1.181 173 A CA 2.306 53.666 52.037 -1.129 0.000 0.627 173 A CB -1.062 17.596 19.000 -0.570 0.000 0.818 173 A HN 0.598 nan 8.150 nan 0.000 0.445 174 S N -0.578 114.951 115.700 -0.284 0.000 2.356 174 S HA -0.010 4.460 4.470 -0.000 0.000 0.223 174 S C 2.320 176.846 174.600 -0.124 0.000 1.032 174 S CA 1.177 59.289 58.200 -0.147 0.000 1.005 174 S CB -0.431 62.707 63.200 -0.103 0.000 0.867 174 S HN 0.796 nan 8.310 nan 0.000 0.449 175 A N 1.499 124.230 122.820 -0.148 0.000 1.933 175 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 175 A C 2.035 179.577 177.584 -0.070 0.000 1.175 175 A CA 1.857 53.837 52.037 -0.095 0.000 0.628 175 A CB -0.480 18.465 19.000 -0.092 0.000 0.814 175 A HN 0.369 nan 8.150 nan 0.000 0.444 176 R N -0.435 119.995 120.500 -0.116 0.000 2.090 176 R HA -0.022 4.318 4.340 -0.000 0.000 0.228 176 R C 1.855 178.180 176.300 0.042 0.000 1.110 176 R CA 1.466 57.566 56.100 0.001 0.000 0.973 176 R CB -0.872 29.490 30.300 0.103 0.000 0.869 176 R HN 0.412 nan 8.270 nan 0.000 0.440 177 L N 0.373 121.598 121.223 0.003 0.000 2.012 177 L HA 0.002 4.341 4.340 -0.000 0.000 0.210 177 L C 2.102 178.994 176.870 0.037 0.000 1.073 177 L CA 2.319 57.182 54.840 0.039 0.000 0.748 177 L CB -1.076 40.995 42.059 0.021 0.000 0.891 177 L HN 0.250 nan 8.230 nan 0.000 0.431 178 A N -0.956 121.871 122.820 0.012 0.000 1.908 178 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 178 A C 2.312 179.915 177.584 0.032 0.000 1.181 178 A CA 1.881 53.928 52.037 0.017 0.000 0.627 178 A CB -0.821 18.179 19.000 0.000 0.000 0.818 178 A HN 0.625 nan 8.150 nan 0.000 0.445 179 E N -0.470 119.752 120.200 0.036 0.000 2.160 179 E HA -0.184 4.165 4.350 -0.000 0.000 0.195 179 E C 1.628 178.273 176.600 0.075 0.000 0.991 179 E CA 1.566 57.996 56.400 0.050 0.000 0.810 179 E CB -0.173 29.561 29.700 0.056 0.000 0.742 179 E HN 0.877 nan 8.360 nan 0.000 0.466 180 I N -3.867 116.764 120.570 0.102 0.000 4.154 180 I HA 0.134 4.304 4.170 -0.000 0.000 0.334 180 I C 1.552 177.761 176.117 0.153 0.000 1.371 180 I CA -0.400 60.995 61.300 0.159 0.000 1.110 180 I CB 0.349 38.499 38.000 0.251 0.000 1.085 180 I HN -0.224 nan 8.210 nan 0.000 0.398 181 K N 2.238 122.698 120.400 0.099 0.000 2.113 181 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 181 K C 2.175 178.814 176.600 0.065 0.000 1.047 181 K CA 1.813 58.151 56.287 0.085 0.000 0.928 181 K CB -0.204 32.329 32.500 0.055 0.000 0.716 181 K HN 0.573 nan 8.250 nan 0.000 0.446 182 A N 1.285 124.128 122.820 0.039 0.000 1.858 182 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 182 A C 2.396 179.965 177.584 -0.025 0.000 1.190 182 A CA 2.181 54.224 52.037 0.010 0.000 0.617 182 A CB -0.680 18.321 19.000 0.003 0.000 0.827 182 A HN 0.328 nan 8.150 nan 0.000 0.443 183 A N -2.432 120.347 122.820 -0.070 0.000 2.015 183 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 183 A C 0.495 177.850 177.584 -0.382 0.000 1.163 183 A CA 0.877 52.773 52.037 -0.235 0.000 0.646 183 A CB -0.319 18.490 19.000 -0.319 0.000 0.806 183 A HN 0.513 nan 8.150 nan 0.000 0.448 184 Y N -0.012 120.293 120.300 0.008 0.000 2.787 184 Y HA 0.264 4.814 4.550 -0.000 0.000 0.352 184 Y C 1.312 177.207 175.900 -0.010 0.000 1.027 184 Y CA -0.516 57.572 58.100 -0.021 0.000 1.219 184 Y CB 0.790 39.194 38.460 -0.094 0.000 1.110 184 Y HN 0.252 nan 8.280 nan 0.000 0.614 185 S N -1.548 114.227 115.700 0.124 0.000 2.474 185 S HA -0.125 4.344 4.470 -0.000 0.000 0.235 185 S C 0.630 175.288 174.600 0.096 0.000 0.997 185 S CA 1.172 59.426 58.200 0.091 0.000 0.949 185 S CB 0.058 63.297 63.200 0.065 0.000 0.766 185 S HN 0.483 nan 8.310 nan 0.000 0.517 186 D N 1.746 122.219 120.400 0.121 0.000 2.368 186 D HA 0.467 5.107 4.640 -0.000 0.000 0.218 186 D C 0.558 176.902 176.300 0.073 0.000 1.112 186 D CA 0.033 54.098 54.000 0.107 0.000 0.834 186 D CB 0.142 41.034 40.800 0.154 0.000 0.953 186 D HN 0.505 nan 8.370 nan 0.000 0.505 187 A N 1.417 124.270 122.820 0.055 0.000 2.425 187 A HA 0.491 4.811 4.320 -0.000 0.000 0.242 187 A C 0.611 178.218 177.584 0.038 0.000 1.077 187 A CA 0.002 52.046 52.037 0.012 0.000 0.781 187 A CB 0.353 19.369 19.000 0.026 0.000 1.020 187 A HN 0.198 nan 8.150 nan 0.000 0.494 188 K N 0.693 121.113 120.400 0.033 0.000 2.607 188 K HA 0.602 4.921 4.320 -0.000 0.000 0.287 188 K C -1.717 174.927 176.600 0.073 0.000 0.996 188 K CA -0.910 55.409 56.287 0.053 0.000 0.876 188 K CB 0.768 33.301 32.500 0.056 0.000 1.496 188 K HN 0.434 nan 8.250 nan 0.000 0.415 189 L N 1.078 122.355 121.223 0.089 0.000 2.357 189 L HA 0.404 4.744 4.340 -0.000 0.000 0.273 189 L C -0.409 176.545 176.870 0.139 0.000 1.080 189 L CA -1.069 53.848 54.840 0.128 0.000 0.803 189 L CB 1.443 43.566 42.059 0.106 0.000 1.174 189 L HN 0.650 nan 8.230 nan 0.000 0.443 190 C N 1.960 121.376 119.300 0.194 0.000 2.281 190 C HA 0.122 4.582 4.460 -0.000 0.000 0.336 190 C C 0.070 175.186 174.990 0.210 0.000 1.217 190 C CA -0.816 58.329 59.018 0.212 0.000 1.730 190 C CB -0.852 27.059 27.740 0.286 0.000 2.338 190 C HN 0.831 nan 8.230 nan 0.000 0.521 191 D N 3.607 124.117 120.400 0.184 0.000 2.755 191 D HA -0.156 4.484 4.640 -0.000 0.000 0.227 191 D C -1.141 175.247 176.300 0.146 0.000 1.211 191 D CA 0.495 54.600 54.000 0.176 0.000 0.663 191 D CB -0.676 40.278 40.800 0.257 0.000 0.983 191 D HN 0.508 nan 8.370 nan 0.000 0.407 192 P HA -0.129 nan 4.420 nan 0.000 0.222 192 P C 0.797 178.143 177.300 0.075 0.000 1.147 192 P CA 0.895 64.051 63.100 0.093 0.000 0.790 192 P CB 0.419 32.160 31.700 0.068 0.000 0.780 193 D N -0.377 120.068 120.400 0.076 0.000 2.348 193 D HA -0.026 4.613 4.640 -0.000 0.000 0.211 193 D C 1.064 177.411 176.300 0.079 0.000 0.998 193 D CA 0.671 54.710 54.000 0.065 0.000 0.873 193 D CB -0.022 40.810 40.800 0.055 0.000 0.925 193 D HN 0.260 nan 8.370 nan 0.000 0.524 194 D N 0.222 120.684 120.400 0.104 0.000 2.423 194 D HA 0.031 4.671 4.640 -0.000 0.000 0.208 194 D C 1.025 177.403 176.300 0.130 0.000 1.068 194 D CA 0.232 54.305 54.000 0.120 0.000 0.860 194 D CB 1.683 42.570 40.800 0.146 0.000 0.992 194 D HN 0.123 nan 8.370 nan 0.000 0.504 195 V N -1.976 118.010 119.914 0.120 0.000 3.126 195 V HA 0.510 4.629 4.120 -0.000 0.000 0.314 195 V C 0.795 176.951 176.094 0.104 0.000 1.138 195 V CA -0.946 61.416 62.300 0.103 0.000 1.034 195 V CB 2.718 34.574 31.823 0.055 0.000 1.075 195 V HN -0.307 nan 8.190 nan 0.000 0.442 196 R N 0.531 121.106 120.500 0.125 0.000 2.237 196 R HA 0.369 4.709 4.340 -0.000 0.000 0.195 196 R C -0.130 176.272 176.300 0.171 0.000 0.956 196 R CA 0.364 56.557 56.100 0.155 0.000 1.029 196 R CB 0.713 31.141 30.300 0.214 0.000 0.972 196 R HN 0.613 nan 8.270 nan 0.000 0.493 197 V N 3.098 123.062 119.914 0.084 0.000 2.304 197 V HA 0.276 4.396 4.120 -0.000 0.000 0.269 197 V C -0.205 175.833 176.094 -0.094 0.000 1.036 197 V CA -0.363 61.901 62.300 -0.060 0.000 0.840 197 V CB 1.065 32.719 31.823 -0.282 0.000 1.036 197 V HN 0.138 nan 8.190 nan 0.000 0.466 198 I N 5.388 125.936 120.570 -0.036 0.000 2.297 198 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 198 I C -0.415 175.706 176.117 0.006 0.000 1.033 198 I CA -0.099 61.246 61.300 0.075 0.000 1.253 198 I CB 0.667 38.762 38.000 0.158 0.000 1.396 198 I HN 0.342 nan 8.210 nan 0.000 0.476 199 F N 6.463 126.447 119.950 0.056 0.000 2.394 199 F HA 0.405 4.932 4.527 -0.000 0.000 0.340 199 F C 0.004 175.843 175.800 0.065 0.000 1.105 199 F CA -0.682 57.298 58.000 -0.033 0.000 1.124 199 F CB 1.358 40.305 39.000 -0.088 0.000 1.145 199 F HN 0.293 nan 8.300 nan 0.000 0.505 200 L N 4.139 125.484 121.223 0.202 0.000 2.296 200 L HA 0.631 4.971 4.340 -0.000 0.000 0.286 200 L C -0.126 176.750 176.870 0.011 0.000 1.023 200 L CA -0.060 54.890 54.840 0.183 0.000 0.812 200 L CB 1.078 43.333 42.059 0.327 0.000 1.223 200 L HN 0.694 nan 8.230 nan 0.000 0.421 201 T N 1.646 116.150 114.554 -0.084 0.000 2.932 201 T HA 0.748 5.098 4.350 -0.000 0.000 0.289 201 T C 0.555 175.152 174.700 -0.173 0.000 1.039 201 T CA -0.240 61.663 62.100 -0.329 0.000 1.024 201 T CB 1.739 70.180 68.868 -0.711 0.000 1.090 201 T HN 0.686 nan 8.240 nan 0.000 0.496 202 A N 0.368 123.084 122.820 -0.173 0.000 2.267 202 A HA 0.337 4.657 4.320 -0.000 0.000 0.213 202 A C 0.686 177.869 177.584 -0.668 0.000 1.192 202 A CA 0.168 51.887 52.037 -0.531 0.000 0.851 202 A CB -0.374 17.952 19.000 -1.124 0.000 0.881 202 A HN 0.889 nan 8.150 nan 0.000 0.494 203 H N -1.873 117.314 119.070 0.194 0.000 2.942 203 H HA 0.159 4.715 4.556 -0.000 0.000 0.316 203 H C -0.782 174.663 175.328 0.196 0.000 1.323 203 H CA -1.211 54.959 56.048 0.204 0.000 1.144 203 H CB 0.124 30.008 29.762 0.203 0.000 1.866 203 H HN 0.192 nan 8.280 nan 0.000 0.545 204 N N 2.701 121.568 118.700 0.279 0.000 2.142 204 N HA -0.076 4.664 4.740 -0.000 0.000 0.282 204 N C -1.756 173.873 175.510 0.198 0.000 1.342 204 N CA -0.767 52.385 53.050 0.171 0.000 0.831 204 N CB 0.331 38.885 38.487 0.112 0.000 1.083 204 N HN 0.216 nan 8.380 nan 0.000 0.492 205 P HA -0.211 nan 4.420 nan 0.000 0.218 205 P C 0.564 177.883 177.300 0.032 0.000 1.152 205 P CA 1.863 64.988 63.100 0.041 0.000 0.857 205 P CB 0.139 31.839 31.700 0.001 0.000 0.787 206 K N -1.030 119.366 120.400 -0.007 0.000 2.442 206 K HA 0.007 4.327 4.320 -0.000 0.000 0.198 206 K C 1.772 178.318 176.600 -0.090 0.000 1.042 206 K CA 0.553 56.782 56.287 -0.096 0.000 0.958 206 K CB -0.402 32.031 32.500 -0.113 0.000 0.766 206 K HN 0.220 nan 8.250 nan 0.000 0.474 207 L N -0.637 120.599 121.223 0.020 0.000 2.418 207 L HA -0.080 4.260 4.340 -0.000 0.000 0.218 207 L C 1.435 178.261 176.870 -0.073 0.000 1.125 207 L CA 0.787 55.597 54.840 -0.049 0.000 0.835 207 L CB -0.122 41.922 42.059 -0.025 0.000 0.953 207 L HN 0.161 nan 8.230 nan 0.000 0.454 208 Y N -1.961 118.288 120.300 -0.086 0.000 2.389 208 Y HA 0.116 4.666 4.550 -0.000 0.000 0.292 208 Y C 0.698 176.551 175.900 -0.079 0.000 1.117 208 Y CA 0.194 58.279 58.100 -0.025 0.000 1.195 208 Y CB 0.324 38.757 38.460 -0.044 0.000 1.076 208 Y HN 0.107 nan 8.280 nan 0.000 0.548 209 H N -0.816 118.098 119.070 -0.260 0.000 3.153 209 H HA 0.135 4.691 4.556 -0.000 0.000 0.323 209 H C 0.431 175.536 175.328 -0.373 0.000 1.096 209 H CA -0.954 54.873 56.048 -0.368 0.000 1.385 209 H CB 0.853 30.244 29.762 -0.618 0.000 2.027 209 H HN 0.212 nan 8.280 nan 0.000 0.499 210 E N 2.497 122.212 120.200 -0.807 0.000 2.209 210 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 210 E C -0.207 175.808 176.600 -0.976 0.000 0.993 210 E CA 1.526 57.404 56.400 -0.870 0.000 0.819 210 E CB -0.069 29.076 29.700 -0.925 0.000 0.745 210 E HN 0.517 nan 8.360 nan 0.000 0.477 211 Y N -0.016 119.779 120.300 -0.840 0.000 2.658 211 Y HA 0.527 5.076 4.550 -0.000 0.000 0.276 211 Y C 1.840 177.697 175.900 -0.072 0.000 1.167 211 Y CA -0.329 57.568 58.100 -0.338 0.000 1.230 211 Y CB 0.178 38.552 38.460 -0.144 0.000 1.144 211 Y HN 0.159 nan 8.280 nan 0.000 0.529 212 A N 0.278 123.005 122.820 -0.156 0.000 1.883 212 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 212 A C 1.081 178.776 177.584 0.185 0.000 1.186 212 A CA 1.933 53.884 52.037 -0.142 0.000 0.624 212 A CB -0.826 17.948 19.000 -0.377 0.000 0.822 212 A HN 0.173 nan 8.150 nan 0.000 0.444 213 V N -5.085 114.925 119.914 0.161 0.000 3.019 213 V HA 0.859 4.979 4.120 -0.000 0.000 0.317 213 V C 0.382 176.562 176.094 0.143 0.000 1.094 213 V CA -1.196 61.251 62.300 0.246 0.000 1.000 213 V CB 0.837 32.742 31.823 0.137 0.000 1.060 213 V HN 0.734 nan 8.190 nan 0.000 0.443 214 A N 0.000 122.866 122.820 0.077 0.000 2.254 214 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 214 A CA 0.000 51.935 52.037 -0.171 0.000 0.836 214 A CB 0.000 18.890 19.000 -0.183 0.000 0.831 214 A HN 0.000 nan 8.150 nan 0.000 0.486