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 1f2b_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQGAV YTEDSYPYEG ISPPcTTSGH DATA SEQUENCE TVGXATITGH VELPQDEAQI AAWLAVNGPV AVAVDAXXSS WMTYTGGVMX DATA SEQUENCE TScVSQLDHG VLLVGYAVPY WIIKNSWTTQ WGEEGYIRIA KGSXXXXNQc DATA SEQUENCE LVKEEASSAV VG 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 0.000 177.639 177.584 0.092 0.000 1.274 1 A CA 0.000 52.085 52.037 0.081 0.000 0.836 1 A CB 0.000 19.064 19.000 0.106 0.000 0.831 2 P HA 0.464 nan 4.420 nan 0.000 0.268 2 P C 1.105 178.457 177.300 0.087 0.000 1.208 2 P CA 0.410 63.540 63.100 0.050 0.000 0.777 2 P CB 0.681 32.371 31.700 -0.016 0.000 0.875 3 A N 1.006 123.827 122.820 0.002 0.000 1.969 3 A HA 0.320 4.534 4.320 -0.176 0.000 0.218 3 A C 0.957 178.504 177.584 -0.062 0.000 1.169 3 A CA 1.630 53.666 52.037 -0.002 0.000 0.635 3 A CB -0.545 18.428 19.000 -0.044 0.000 0.810 3 A HN 0.727 nan 8.150 nan 0.000 0.445 4 A N -1.683 120.993 122.820 -0.238 0.000 2.547 4 A HA 0.599 4.814 4.320 -0.176 0.000 0.297 4 A C -1.279 175.937 177.584 -0.613 0.000 1.056 4 A CA -0.339 51.405 52.037 -0.488 0.000 0.688 4 A CB 1.350 20.164 19.000 -0.311 0.000 1.282 4 A HN 0.575 nan 8.150 nan 0.000 0.400 5 V N 1.700 121.085 119.914 -0.882 0.000 2.733 5 V HA 0.645 4.660 4.120 -0.176 0.000 0.306 5 V C -1.566 174.233 176.094 -0.492 0.000 1.084 5 V CA -0.453 61.437 62.300 -0.682 0.000 0.905 5 V CB 2.204 33.620 31.823 -0.679 0.000 1.010 5 V HN 0.943 nan 8.190 nan 0.000 0.424 6 D N 2.398 122.546 120.400 -0.421 0.000 2.386 6 D HA 0.297 4.831 4.640 -0.176 0.000 0.247 6 D C 0.130 176.308 176.300 -0.205 0.000 1.336 6 D CA -0.469 53.406 54.000 -0.209 0.000 0.976 6 D CB 1.070 41.791 40.800 -0.131 0.000 1.257 6 D HN 0.477 nan 8.370 nan 0.000 0.570 7 W N 2.495 123.815 121.300 0.033 0.000 2.468 7 W HA -0.013 4.547 4.660 -0.166 0.000 0.262 7 W C 2.050 178.577 176.519 0.013 0.000 1.241 7 W CA 0.099 57.472 57.345 0.046 0.000 1.232 7 W CB 0.169 29.686 29.460 0.094 0.000 1.124 7 W HN 0.297 nan 8.180 nan 0.000 0.597 8 R N -0.032 120.566 120.500 0.163 0.000 2.148 8 R HA -0.051 4.183 4.340 -0.176 0.000 0.227 8 R C 2.307 178.620 176.300 0.021 0.000 1.103 8 R CA 1.170 57.313 56.100 0.072 0.000 0.983 8 R CB -0.644 29.652 30.300 -0.007 0.000 0.874 8 R HN 0.127 nan 8.270 nan 0.000 0.451 9 A N 1.006 123.821 122.820 -0.009 0.000 2.067 9 A HA -0.096 4.119 4.320 -0.176 0.000 0.219 9 A C 1.616 179.200 177.584 0.000 0.000 1.158 9 A CA 1.042 53.059 52.037 -0.033 0.000 0.661 9 A CB -0.027 18.922 19.000 -0.084 0.000 0.801 9 A HN 0.106 nan 8.150 nan 0.000 0.452 10 R N -1.127 119.406 120.500 0.055 0.000 2.359 10 R HA 0.315 4.549 4.340 -0.176 0.000 0.231 10 R C 1.128 177.501 176.300 0.121 0.000 0.913 10 R CA 0.622 56.807 56.100 0.141 0.000 1.075 10 R CB -0.217 30.252 30.300 0.282 0.000 1.087 10 R HN 0.586 nan 8.270 nan 0.000 0.515 11 G N 0.173 108.968 108.800 -0.007 0.000 2.198 11 G HA2 -0.326 3.529 3.960 -0.176 0.000 0.260 11 G HA3 -0.326 3.529 3.960 -0.176 0.000 0.260 11 G C 0.744 175.276 174.900 -0.612 0.000 1.025 11 G CA 0.367 45.354 45.100 -0.188 0.000 0.769 11 G HN 0.458 nan 8.290 nan 0.000 0.507 12 A N -1.244 121.357 122.820 -0.367 0.000 2.275 12 A HA 0.644 4.859 4.320 -0.176 0.000 0.212 12 A C 0.936 178.420 177.584 -0.167 0.000 1.201 12 A CA 1.142 52.908 52.037 -0.451 0.000 0.843 12 A CB 0.549 19.623 19.000 0.123 0.000 0.873 12 A HN 1.022 nan 8.150 nan 0.000 0.492 13 V N 1.344 121.220 119.914 -0.063 0.000 2.495 13 V HA 0.392 4.406 4.120 -0.176 0.000 0.298 13 V C 0.629 176.744 176.094 0.034 0.000 1.031 13 V CA -0.305 62.022 62.300 0.045 0.000 0.871 13 V CB 1.421 33.342 31.823 0.163 0.000 0.988 13 V HN 0.482 nan 8.190 nan 0.000 0.432 14 T N 2.087 116.672 114.554 0.052 0.000 2.754 14 T HA 0.680 4.925 4.350 -0.176 0.000 0.286 14 T C 0.454 175.206 174.700 0.086 0.000 0.997 14 T CA 0.011 62.143 62.100 0.054 0.000 0.982 14 T CB 1.085 69.984 68.868 0.051 0.000 1.027 14 T HN 1.122 nan 8.240 nan 0.000 0.529 15 A N 0.827 123.694 122.820 0.079 0.000 2.466 15 A HA 0.485 4.700 4.320 -0.176 0.000 0.238 15 A C 0.518 178.150 177.584 0.081 0.000 1.074 15 A CA -0.711 51.382 52.037 0.094 0.000 0.774 15 A CB -0.249 18.797 19.000 0.078 0.000 1.015 15 A HN 0.849 nan 8.150 nan 0.000 0.498 16 V N 2.708 122.672 119.914 0.084 0.000 2.655 16 V HA 0.069 4.084 4.120 -0.176 0.000 0.300 16 V C 0.723 176.834 176.094 0.029 0.000 1.044 16 V CA 0.530 62.844 62.300 0.023 0.000 1.095 16 V CB 0.254 32.089 31.823 0.020 0.000 0.952 16 V HN 0.942 nan 8.190 nan 0.000 0.485 17 K N 2.808 123.214 120.400 0.009 0.000 2.393 17 K HA 0.575 4.790 4.320 -0.176 0.000 0.241 17 K C -0.961 175.576 176.600 -0.106 0.000 1.055 17 K CA -0.902 55.398 56.287 0.020 0.000 0.951 17 K CB 0.908 33.520 32.500 0.186 0.000 1.285 17 K HN 0.624 nan 8.250 nan 0.000 0.500 18 D N 0.955 121.261 120.400 -0.157 0.000 2.542 18 D HA 0.042 4.577 4.640 -0.176 0.000 0.252 18 D C 0.139 176.169 176.300 -0.450 0.000 1.222 18 D CA -0.364 53.501 54.000 -0.225 0.000 0.895 18 D CB 1.315 42.088 40.800 -0.045 0.000 1.207 18 D HN 0.544 nan 8.370 nan 0.000 0.558 19 Q N 2.943 122.333 119.800 -0.683 0.000 2.432 19 Q HA 0.231 4.466 4.340 -0.176 0.000 0.205 19 Q C 1.185 177.175 176.000 -0.017 0.000 0.945 19 Q CA 0.363 55.789 55.803 -0.628 0.000 0.924 19 Q CB 0.160 28.449 28.738 -0.750 0.000 1.016 19 Q HN 0.534 nan 8.270 nan 0.000 0.503 20 G N 1.799 110.576 108.800 -0.039 0.000 2.564 20 G HA2 -0.397 3.458 3.960 -0.176 0.000 0.273 20 G HA3 -0.397 3.458 3.960 -0.176 0.000 0.273 20 G C 0.145 175.023 174.900 -0.036 0.000 1.242 20 G CA 0.353 45.463 45.100 0.018 0.000 0.951 20 G HN 0.440 nan 8.290 nan 0.000 0.564 21 Q N -0.675 119.118 119.800 -0.011 0.000 2.415 21 Q HA 0.232 4.467 4.340 -0.176 0.000 0.206 21 Q C 1.055 177.048 176.000 -0.012 0.000 0.946 21 Q CA 0.332 56.110 55.803 -0.041 0.000 0.951 21 Q CB 0.099 28.817 28.738 -0.034 0.000 1.026 21 Q HN 0.563 nan 8.270 nan 0.000 0.510 22 c N -0.074 118.551 118.600 0.042 0.000 2.330 22 c HA 0.548 5.012 4.570 -0.176 0.000 0.344 22 c C 1.452 175.594 174.090 0.086 0.000 1.273 22 c CA -0.640 55.737 56.329 0.080 0.000 1.879 22 c CB 0.369 42.969 42.510 0.151 0.000 2.376 22 c HN 0.552 nan 8.230 nan 0.000 0.534 23 G N 4.070 112.928 108.800 0.095 0.000 3.455 23 G HA2 0.177 4.031 3.960 -0.176 0.000 0.250 23 G HA3 0.177 4.031 3.960 -0.176 0.000 0.250 23 G C 0.853 175.901 174.900 0.246 0.000 1.071 23 G CA 0.401 45.578 45.100 0.129 0.000 1.812 23 G HN 1.094 nan 8.290 nan 0.000 0.643 24 S N -1.056 114.755 115.700 0.186 0.000 2.618 24 S HA -0.026 4.339 4.470 -0.176 0.000 0.242 24 S C 2.155 176.700 174.600 -0.092 0.000 0.972 24 S CA 0.107 58.318 58.200 0.019 0.000 1.004 24 S CB -0.989 62.268 63.200 0.095 0.000 0.778 24 S HN 0.679 nan 8.310 nan 0.000 0.459 25 C N 0.962 120.330 119.300 0.113 0.000 2.401 25 C HA -0.106 4.249 4.460 -0.176 0.000 0.276 25 C C 2.719 177.713 174.990 0.006 0.000 1.233 25 C CA 0.672 59.765 59.018 0.125 0.000 1.753 25 C CB -2.082 25.850 27.740 0.320 0.000 2.029 25 C HN 0.900 nan 8.230 nan 0.000 0.478 26 W N 2.588 123.891 121.300 0.004 0.000 2.350 26 W HA -0.015 4.522 4.660 -0.205 0.000 0.289 26 W C 2.175 178.616 176.519 -0.131 0.000 1.215 26 W CA 1.470 58.755 57.345 -0.100 0.000 1.236 26 W CB -1.500 27.885 29.460 -0.125 0.000 1.130 26 W HN 0.501 nan 8.180 nan 0.000 0.541 27 A N 0.593 122.752 122.820 -1.102 0.000 1.929 27 A HA -0.019 4.195 4.320 -0.176 0.000 0.216 27 A C 1.839 179.050 177.584 -0.621 0.000 1.176 27 A CA 1.155 52.541 52.037 -1.085 0.000 0.628 27 A CB -1.292 16.834 19.000 -1.457 0.000 0.816 27 A HN 0.184 nan 8.150 nan 0.000 0.444 28 F N -0.040 119.637 119.950 -0.455 0.000 2.186 28 F HA -0.086 4.334 4.527 -0.178 0.000 0.299 28 F C 2.910 178.570 175.800 -0.233 0.000 1.090 28 F CA 1.396 59.209 58.000 -0.311 0.000 1.307 28 F CB -0.365 38.462 39.000 -0.287 0.000 1.019 28 F HN 0.262 nan 8.300 nan 0.000 0.489 29 S N -0.114 115.543 115.700 -0.072 0.000 2.355 29 S HA -0.144 4.221 4.470 -0.176 0.000 0.222 29 S C 2.345 176.910 174.600 -0.058 0.000 1.031 29 S CA 1.170 59.321 58.200 -0.082 0.000 0.993 29 S CB -0.556 62.576 63.200 -0.114 0.000 0.859 29 S HN 0.276 nan 8.310 nan 0.000 0.453 30 A N 1.816 124.547 122.820 -0.149 0.000 1.877 30 A HA 0.027 4.242 4.320 -0.176 0.000 0.216 30 A C 2.102 179.711 177.584 0.042 0.000 1.186 30 A CA 1.443 53.383 52.037 -0.161 0.000 0.620 30 A CB -0.678 18.038 19.000 -0.473 0.000 0.822 30 A HN 0.564 nan 8.150 nan 0.000 0.443 31 I N 0.001 120.506 120.570 -0.107 0.000 2.315 31 I HA -0.141 3.923 4.170 -0.176 0.000 0.248 31 I C 2.659 178.756 176.117 -0.033 0.000 1.117 31 I CA 1.385 62.626 61.300 -0.099 0.000 1.404 31 I CB -1.943 35.902 38.000 -0.258 0.000 1.071 31 I HN 0.354 nan 8.210 nan 0.000 0.419 32 G N 1.245 110.026 108.800 -0.032 0.000 2.418 32 G HA2 -0.317 3.538 3.960 -0.176 0.000 0.217 32 G HA3 -0.317 3.538 3.960 -0.176 0.000 0.217 32 G C 1.513 176.452 174.900 0.064 0.000 1.158 32 G CA 0.813 45.923 45.100 0.016 0.000 0.771 32 G HN 0.445 nan 8.290 nan 0.000 0.545 33 N N 0.527 119.288 118.700 0.101 0.000 2.084 33 N HA -0.124 4.510 4.740 -0.176 0.000 0.190 33 N C 2.281 177.866 175.510 0.124 0.000 1.030 33 N CA 1.688 54.819 53.050 0.135 0.000 0.849 33 N CB -0.157 38.467 38.487 0.229 0.000 1.012 33 N HN 0.190 nan 8.380 nan 0.000 0.423 34 V N 1.672 121.672 119.914 0.144 0.000 2.343 34 V HA -0.182 3.833 4.120 -0.176 0.000 0.247 34 V C 2.211 178.388 176.094 0.139 0.000 1.051 34 V CA 1.689 64.059 62.300 0.117 0.000 1.036 34 V CB -0.646 31.230 31.823 0.087 0.000 0.654 34 V HN 0.339 nan 8.190 nan 0.000 0.451 35 E N -0.574 119.692 120.200 0.111 0.000 2.058 35 E HA -0.247 3.997 4.350 -0.176 0.000 0.194 35 E C 2.283 179.017 176.600 0.224 0.000 0.997 35 E CA 1.900 58.392 56.400 0.154 0.000 0.801 35 E CB -0.330 29.425 29.700 0.092 0.000 0.746 35 E HN 0.629 nan 8.360 nan 0.000 0.450 36 C N 0.944 120.334 119.300 0.151 0.000 2.446 36 C HA -0.078 4.277 4.460 -0.176 0.000 0.277 36 C C 2.599 177.673 174.990 0.141 0.000 1.275 36 C CA 0.286 59.378 59.018 0.122 0.000 1.727 36 C CB -0.619 27.136 27.740 0.025 0.000 2.010 36 C HN 0.437 nan 8.230 nan 0.000 0.486 37 Q N -0.528 119.348 119.800 0.126 0.000 2.119 37 Q HA -0.175 4.060 4.340 -0.176 0.000 0.201 37 Q C 2.055 178.180 176.000 0.208 0.000 0.972 37 Q CA 1.269 57.138 55.803 0.110 0.000 0.847 37 Q CB -0.571 28.228 28.738 0.103 0.000 0.903 37 Q HN 0.888 nan 8.270 nan 0.000 0.433 38 W N 0.301 121.649 121.300 0.079 0.000 2.355 38 W HA -0.255 4.296 4.660 -0.180 0.000 0.309 38 W C 1.913 178.552 176.519 0.200 0.000 1.206 38 W CA 1.084 58.495 57.345 0.110 0.000 1.284 38 W CB -0.482 29.015 29.460 0.062 0.000 1.145 38 W HN 0.148 nan 8.180 nan 0.000 0.502 39 F N 1.509 121.542 119.950 0.138 0.000 2.095 39 F HA -0.245 4.174 4.527 -0.180 0.000 0.298 39 F C 2.240 178.002 175.800 -0.063 0.000 1.104 39 F CA 2.193 60.204 58.000 0.018 0.000 1.232 39 F CB -0.810 38.235 39.000 0.075 0.000 0.987 39 F HN -0.264 nan 8.300 nan 0.000 0.475 40 L N 0.064 121.262 121.223 -0.041 0.000 2.265 40 L HA -0.129 4.105 4.340 -0.176 0.000 0.215 40 L C 2.401 179.126 176.870 -0.242 0.000 1.117 40 L CA 0.795 55.530 54.840 -0.175 0.000 0.782 40 L CB -0.959 41.017 42.059 -0.138 0.000 0.914 40 L HN 0.277 nan 8.230 nan 0.000 0.441 41 A N -0.294 122.395 122.820 -0.218 0.000 2.238 41 A HA 0.336 4.550 4.320 -0.176 0.000 0.208 41 A C 1.580 178.868 177.584 -0.494 0.000 1.177 41 A CA 0.688 52.581 52.037 -0.240 0.000 0.804 41 A CB -0.370 18.576 19.000 -0.090 0.000 0.823 41 A HN 0.498 nan 8.150 nan 0.000 0.482 42 G N -0.847 107.592 108.800 -0.601 0.000 2.141 42 G HA2 -0.139 3.715 3.960 -0.176 0.000 0.195 42 G HA3 -0.139 3.715 3.960 -0.176 0.000 0.195 42 G C -0.197 174.165 174.900 -0.896 0.000 1.012 42 G CA 0.049 44.728 45.100 -0.703 0.000 0.696 42 G HN 0.691 nan 8.290 nan 0.000 0.508 43 H N -0.092 118.612 119.070 -0.610 0.000 2.731 43 H HA 0.476 4.927 4.556 -0.176 0.000 0.368 43 H C -2.377 172.806 175.328 -0.242 0.000 1.168 43 H CA -1.561 54.172 56.048 -0.524 0.000 1.181 43 H CB 2.159 31.264 29.762 -1.097 0.000 1.743 43 H HN 0.146 nan 8.280 nan 0.000 0.547 44 P HA -0.029 nan 4.420 nan 0.000 0.268 44 P C 0.102 177.658 177.300 0.426 0.000 1.205 44 P CA -0.509 62.749 63.100 0.264 0.000 0.771 44 P CB 1.011 32.836 31.700 0.208 0.000 0.858 45 L N 3.628 125.169 121.223 0.529 0.000 2.584 45 L HA 0.112 4.346 4.340 -0.176 0.000 0.272 45 L C -0.170 176.865 176.870 0.274 0.000 1.195 45 L CA 1.539 56.606 54.840 0.378 0.000 0.920 45 L CB -0.613 41.489 42.059 0.072 0.000 1.173 45 L HN 0.382 nan 8.230 nan 0.000 0.489 46 T N 4.016 118.747 114.554 0.294 0.000 2.861 46 T HA 0.372 4.616 4.350 -0.176 0.000 0.287 46 T C -0.384 174.389 174.700 0.122 0.000 1.003 46 T CA -0.719 61.502 62.100 0.202 0.000 0.977 46 T CB 1.115 70.117 68.868 0.224 0.000 0.996 46 T HN 0.489 nan 8.240 nan 0.000 0.448 47 N N 2.067 120.815 118.700 0.080 0.000 2.470 47 N HA 0.443 5.078 4.740 -0.176 0.000 0.268 47 N C -0.614 174.902 175.510 0.011 0.000 1.136 47 N CA -0.103 52.972 53.050 0.042 0.000 0.961 47 N CB 0.307 38.819 38.487 0.042 0.000 1.067 47 N HN 0.445 nan 8.380 nan 0.000 0.468 48 L N 0.126 121.330 121.223 -0.031 0.000 2.332 48 L HA 0.486 4.720 4.340 -0.176 0.000 0.269 48 L C 0.613 177.420 176.870 -0.105 0.000 1.016 48 L CA -1.003 53.796 54.840 -0.068 0.000 0.809 48 L CB 1.387 43.383 42.059 -0.106 0.000 1.280 48 L HN 0.375 nan 8.230 nan 0.000 0.447 49 S N -0.193 115.445 115.700 -0.102 0.000 2.439 49 S HA 0.126 4.490 4.470 -0.176 0.000 0.282 49 S C 0.570 174.988 174.600 -0.304 0.000 1.170 49 S CA -0.468 57.636 58.200 -0.160 0.000 1.054 49 S CB 0.590 63.742 63.200 -0.081 0.000 0.956 49 S HN 0.602 nan 8.310 nan 0.000 0.490 50 E N 3.076 123.026 120.200 -0.417 0.000 2.158 50 E HA -0.044 4.200 4.350 -0.176 0.000 0.191 50 E C 1.847 178.174 176.600 -0.454 0.000 0.982 50 E CA 0.525 56.563 56.400 -0.603 0.000 0.823 50 E CB -0.076 28.938 29.700 -1.143 0.000 0.766 50 E HN 0.667 nan 8.360 nan 0.000 0.468 51 Q N 0.388 119.985 119.800 -0.338 0.000 2.135 51 Q HA -0.134 4.101 4.340 -0.176 0.000 0.204 51 Q C 2.008 177.573 176.000 -0.725 0.000 0.981 51 Q CA 1.489 57.028 55.803 -0.440 0.000 0.856 51 Q CB -0.199 28.277 28.738 -0.438 0.000 0.902 51 Q HN 0.382 nan 8.270 nan 0.000 0.425 52 M N -0.881 118.225 119.600 -0.823 0.000 2.082 52 M HA -0.228 4.147 4.480 -0.176 0.000 0.258 52 M C 1.574 177.626 176.300 -0.413 0.000 1.069 52 M CA 1.639 56.572 55.300 -0.612 0.000 1.102 52 M CB -0.112 32.350 32.600 -0.231 0.000 1.336 52 M HN 0.359 nan 8.290 nan 0.000 0.404 53 L N -0.606 120.368 121.223 -0.414 0.000 2.027 53 L HA -0.176 4.059 4.340 -0.176 0.000 0.206 53 L C 2.406 179.110 176.870 -0.276 0.000 1.074 53 L CA 0.872 55.465 54.840 -0.412 0.000 0.745 53 L CB -0.731 41.081 42.059 -0.412 0.000 0.898 53 L HN 0.188 nan 8.230 nan 0.000 0.433 54 V N -0.888 118.847 119.914 -0.297 0.000 2.332 54 V HA -0.288 3.726 4.120 -0.176 0.000 0.248 54 V C 2.506 178.550 176.094 -0.084 0.000 1.055 54 V CA 2.174 64.412 62.300 -0.104 0.000 1.038 54 V CB -0.419 31.326 31.823 -0.129 0.000 0.651 54 V HN 0.365 nan 8.190 nan 0.000 0.450 55 S N -1.629 113.971 115.700 -0.166 0.000 2.406 55 S HA -0.101 4.263 4.470 -0.176 0.000 0.224 55 S C 1.804 176.358 174.600 -0.078 0.000 1.030 55 S CA 1.431 59.579 58.200 -0.086 0.000 0.958 55 S CB -0.118 63.068 63.200 -0.023 0.000 0.811 55 S HN 0.668 nan 8.310 nan 0.000 0.489 56 c N 0.884 119.378 118.600 -0.177 0.000 2.700 56 c HA 0.238 4.703 4.570 -0.176 0.000 0.297 56 c C 0.912 174.643 174.090 -0.598 0.000 1.293 56 c CA -0.937 55.285 56.329 -0.178 0.000 1.756 56 c CB -0.725 41.834 42.510 0.081 0.000 2.210 56 c HN 0.441 nan 8.230 nan 0.000 0.553 57 D N 1.703 121.492 120.400 -1.018 0.000 2.367 57 D HA 0.065 4.600 4.640 -0.176 0.000 0.255 57 D C 0.841 176.788 176.300 -0.589 0.000 1.300 57 D CA 0.419 53.585 54.000 -1.389 0.000 0.959 57 D CB 0.413 40.670 40.800 -0.905 0.000 1.064 57 D HN 0.081 nan 8.370 nan 0.000 0.509 58 K N 0.834 121.009 120.400 -0.375 0.000 2.487 58 K HA 0.001 4.215 4.320 -0.176 0.000 0.192 58 K C 1.722 178.258 176.600 -0.107 0.000 1.027 58 K CA 0.562 56.769 56.287 -0.133 0.000 1.054 58 K CB 0.093 32.597 32.500 0.006 0.000 0.824 58 K HN 0.466 nan 8.250 nan 0.000 0.510 59 T N -2.427 112.052 114.554 -0.126 0.000 3.100 59 T HA 0.109 4.354 4.350 -0.176 0.000 0.253 59 T C 0.398 174.966 174.700 -0.220 0.000 1.118 59 T CA -0.032 62.013 62.100 -0.093 0.000 1.058 59 T CB 0.214 69.088 68.868 0.010 0.000 0.953 59 T HN -0.163 nan 8.240 nan 0.000 0.515 60 D N 0.649 120.846 120.400 -0.338 0.000 2.553 60 D HA 0.477 5.012 4.640 -0.176 0.000 0.249 60 D C -0.395 175.664 176.300 -0.401 0.000 1.062 60 D CA -0.690 52.981 54.000 -0.549 0.000 1.085 60 D CB 2.135 42.283 40.800 -1.087 0.000 1.350 60 D HN 0.040 nan 8.370 nan 0.000 0.575 61 S N -0.168 115.266 115.700 -0.443 0.000 2.525 61 S HA 0.418 4.782 4.470 -0.176 0.000 0.242 61 S C 0.924 175.500 174.600 -0.040 0.000 1.164 61 S CA -0.119 57.959 58.200 -0.203 0.000 1.154 61 S CB 0.476 63.569 63.200 -0.179 0.000 0.875 61 S HN 0.737 nan 8.310 nan 0.000 0.482 62 G N 1.631 110.498 108.800 0.112 0.000 2.698 62 G HA2 -0.416 3.439 3.960 -0.176 0.000 0.337 62 G HA3 -0.416 3.439 3.960 -0.176 0.000 0.337 62 G C 1.104 176.203 174.900 0.331 0.000 1.286 62 G CA 0.808 46.074 45.100 0.276 0.000 1.000 62 G HN 0.579 nan 8.290 nan 0.000 0.547 63 c N 0.983 119.684 118.600 0.169 0.000 2.491 63 c HA 0.369 4.833 4.570 -0.176 0.000 0.277 63 c C 2.957 177.117 174.090 0.117 0.000 1.455 63 c CA 1.195 57.612 56.329 0.147 0.000 1.758 63 c CB -1.035 41.519 42.510 0.072 0.000 1.745 63 c HN 0.567 nan 8.230 nan 0.000 0.558 64 S N -0.241 115.507 115.700 0.081 0.000 2.575 64 S HA 0.433 4.798 4.470 -0.176 0.000 0.215 64 S C 0.879 175.481 174.600 0.002 0.000 0.966 64 S CA 0.807 59.022 58.200 0.023 0.000 0.911 64 S CB 0.148 63.337 63.200 -0.018 0.000 0.780 64 S HN 0.870 nan 8.310 nan 0.000 0.514 65 G N -0.622 108.203 108.800 0.042 0.000 2.355 65 G HA2 0.432 4.286 3.960 -0.176 0.000 0.619 65 G HA3 0.432 4.286 3.960 -0.176 0.000 0.619 65 G C -0.548 173.955 174.900 -0.661 0.000 1.337 65 G CA -0.457 44.584 45.100 -0.099 0.000 0.993 65 G HN 0.749 nan 8.290 nan 0.000 0.599 66 G N -1.589 106.664 108.800 -0.912 0.000 2.328 66 G HA2 0.638 4.492 3.960 -0.176 0.000 0.295 66 G HA3 0.638 4.492 3.960 -0.176 0.000 0.295 66 G C -1.562 172.928 174.900 -0.683 0.000 1.413 66 G CA -0.462 43.836 45.100 -1.336 0.000 0.817 66 G HN 1.235 nan 8.290 nan 0.000 0.546 67 L N 0.762 121.664 121.223 -0.536 0.000 2.341 67 L HA 0.393 4.628 4.340 -0.176 0.000 0.278 67 L C 1.285 178.036 176.870 -0.199 0.000 1.005 67 L CA -1.010 53.678 54.840 -0.255 0.000 0.818 67 L CB 1.981 43.909 42.059 -0.217 0.000 1.259 67 L HN 0.596 nan 8.230 nan 0.000 0.418 68 M N 1.266 120.763 119.600 -0.172 0.000 2.149 68 M HA -0.142 4.233 4.480 -0.176 0.000 0.261 68 M C 1.737 177.658 176.300 -0.632 0.000 1.064 68 M CA 1.665 56.726 55.300 -0.400 0.000 1.102 68 M CB -0.501 31.877 32.600 -0.370 0.000 1.369 68 M HN 0.557 nan 8.290 nan 0.000 0.408 69 N N 0.238 118.742 118.700 -0.326 0.000 2.166 69 N HA -0.117 4.518 4.740 -0.176 0.000 0.186 69 N C 1.378 176.742 175.510 -0.243 0.000 1.019 69 N CA 1.051 53.929 53.050 -0.288 0.000 0.856 69 N CB -0.565 37.860 38.487 -0.102 0.000 0.993 69 N HN 0.373 nan 8.380 nan 0.000 0.426 70 N N 1.016 119.605 118.700 -0.185 0.000 2.142 70 N HA -0.016 4.619 4.740 -0.176 0.000 0.186 70 N C 1.651 177.135 175.510 -0.043 0.000 1.023 70 N CA 1.128 54.114 53.050 -0.108 0.000 0.852 70 N CB -0.459 37.925 38.487 -0.172 0.000 0.998 70 N HN 0.219 nan 8.380 nan 0.000 0.424 71 A N 0.434 123.185 122.820 -0.115 0.000 1.877 71 A HA -0.103 4.111 4.320 -0.176 0.000 0.216 71 A C 1.875 179.509 177.584 0.083 0.000 1.186 71 A CA 1.069 53.109 52.037 0.004 0.000 0.620 71 A CB -0.883 18.103 19.000 -0.022 0.000 0.822 71 A HN 0.162 nan 8.150 nan 0.000 0.443 72 F N 0.502 120.445 119.950 -0.012 0.000 2.126 72 F HA -0.126 4.000 4.527 -0.667 0.000 0.299 72 F C 2.528 178.343 175.800 0.024 0.000 1.096 72 F CA 1.366 59.339 58.000 -0.044 0.000 1.255 72 F CB -0.704 38.151 39.000 -0.243 0.000 0.997 72 F HN 0.222 nan 8.300 nan 0.000 0.479 73 E N -1.100 119.218 120.200 0.197 0.000 2.106 73 E HA -0.236 4.008 4.350 -0.176 0.000 0.192 73 E C 2.127 178.817 176.600 0.149 0.000 0.984 73 E CA 1.013 57.518 56.400 0.175 0.000 0.806 73 E CB -0.876 28.912 29.700 0.147 0.000 0.750 73 E HN 0.611 nan 8.360 nan 0.000 0.458 74 W N 1.703 123.014 121.300 0.019 0.000 2.358 74 W HA -0.151 4.389 4.660 -0.200 0.000 0.303 74 W C 1.978 178.501 176.519 0.007 0.000 1.208 74 W CA 1.458 58.807 57.345 0.006 0.000 1.274 74 W CB -0.373 29.084 29.460 -0.006 0.000 1.138 74 W HN -0.062 nan 8.180 nan 0.000 0.515 75 I N -0.078 120.574 120.570 0.137 0.000 2.127 75 I HA -0.378 3.687 4.170 -0.176 0.000 0.241 75 I C 2.190 178.173 176.117 -0.222 0.000 1.075 75 I CA 1.758 63.003 61.300 -0.092 0.000 1.334 75 I CB -1.147 36.920 38.000 0.111 0.000 1.040 75 I HN -0.130 nan 8.210 nan 0.000 0.405 76 V N 0.095 119.959 119.914 -0.083 0.000 2.244 76 V HA -0.263 3.752 4.120 -0.176 0.000 0.244 76 V C 1.677 177.692 176.094 -0.133 0.000 1.042 76 V CA 1.611 63.865 62.300 -0.077 0.000 1.006 76 V CB -0.683 31.146 31.823 0.011 0.000 0.641 76 V HN 0.461 nan 8.190 nan 0.000 0.446 77 Q N 0.326 120.049 119.800 -0.127 0.000 2.294 77 Q HA 0.127 4.362 4.340 -0.176 0.000 0.222 77 Q C 1.234 177.098 176.000 -0.227 0.000 0.903 77 Q CA 0.504 56.228 55.803 -0.132 0.000 0.966 77 Q CB -0.228 28.472 28.738 -0.064 0.000 1.091 77 Q HN 0.668 nan 8.270 nan 0.000 0.438 78 G N -0.854 107.851 108.800 -0.159 0.000 3.443 78 G HA2 0.376 4.230 3.960 -0.176 0.000 0.252 78 G HA3 0.376 4.230 3.960 -0.176 0.000 0.252 78 G C 0.095 174.908 174.900 -0.145 0.000 1.015 78 G CA -0.025 45.004 45.100 -0.118 0.000 0.891 78 G HN 0.343 nan 8.290 nan 0.000 0.510 79 A N 0.274 122.978 122.820 -0.194 0.000 2.340 79 A HA 0.708 4.922 4.320 -0.176 0.000 0.268 79 A C -0.669 176.712 177.584 -0.338 0.000 1.100 79 A CA -0.230 51.663 52.037 -0.240 0.000 0.803 79 A CB 1.325 20.208 19.000 -0.195 0.000 1.043 79 A HN 0.461 nan 8.150 nan 0.000 0.488 80 V N 3.078 122.783 119.914 -0.348 0.000 2.524 80 V HA 0.244 4.259 4.120 -0.176 0.000 0.297 80 V C -0.887 175.048 176.094 -0.265 0.000 1.035 80 V CA -0.463 61.632 62.300 -0.341 0.000 0.867 80 V CB 0.600 32.274 31.823 -0.248 0.000 1.004 80 V HN 0.841 nan 8.190 nan 0.000 0.426 81 Y N 1.873 122.149 120.300 -0.040 0.000 2.357 81 Y HA 0.358 4.808 4.550 -0.168 0.000 0.340 81 Y C 1.571 177.445 175.900 -0.044 0.000 1.260 81 Y CA -0.393 57.699 58.100 -0.013 0.000 1.425 81 Y CB 0.659 39.155 38.460 0.059 0.000 1.326 81 Y HN 0.703 nan 8.280 nan 0.000 0.580 82 T N -2.298 112.359 114.554 0.172 0.000 2.899 82 T HA 0.057 4.302 4.350 -0.176 0.000 0.295 82 T C 0.849 175.610 174.700 0.102 0.000 1.033 82 T CA -0.642 61.509 62.100 0.086 0.000 1.084 82 T CB 1.384 70.301 68.868 0.082 0.000 0.979 82 T HN 0.859 nan 8.240 nan 0.000 0.532 83 E N 0.482 120.718 120.200 0.060 0.000 2.150 83 E HA -0.179 4.066 4.350 -0.176 0.000 0.193 83 E C 1.152 177.810 176.600 0.096 0.000 0.985 83 E CA 1.083 57.519 56.400 0.060 0.000 0.814 83 E CB -0.034 29.683 29.700 0.028 0.000 0.752 83 E HN 0.687 nan 8.360 nan 0.000 0.466 84 D N -0.112 120.341 120.400 0.088 0.000 2.178 84 D HA -0.129 4.405 4.640 -0.176 0.000 0.201 84 D C 2.071 178.428 176.300 0.096 0.000 0.980 84 D CA 1.506 55.557 54.000 0.085 0.000 0.842 84 D CB -0.148 40.695 40.800 0.071 0.000 0.948 84 D HN 0.229 nan 8.370 nan 0.000 0.472 85 S N -1.595 114.173 115.700 0.114 0.000 2.501 85 S HA -0.063 4.301 4.470 -0.176 0.000 0.220 85 S C 0.829 175.549 174.600 0.199 0.000 0.997 85 S CA -0.124 58.152 58.200 0.126 0.000 0.919 85 S CB -0.046 63.220 63.200 0.110 0.000 0.778 85 S HN 0.377 nan 8.310 nan 0.000 0.523 86 Y N 1.998 122.311 120.300 0.022 0.000 2.497 86 Y HA 0.394 4.841 4.550 -0.172 0.000 0.333 86 Y C -3.050 172.841 175.900 -0.015 0.000 1.046 86 Y CA -2.739 55.318 58.100 -0.072 0.000 1.160 86 Y CB 1.057 39.321 38.460 -0.326 0.000 1.123 86 Y HN 0.178 nan 8.280 nan 0.000 0.638 87 P HA -0.087 nan 4.420 nan 0.000 0.268 87 P C -0.418 176.987 177.300 0.174 0.000 1.208 87 P CA 0.476 63.682 63.100 0.178 0.000 0.777 87 P CB 0.755 32.539 31.700 0.141 0.000 0.875 88 Y N 2.220 122.535 120.300 0.025 0.000 2.296 88 Y HA 0.087 4.531 4.550 -0.177 0.000 0.396 88 Y C 1.778 177.702 175.900 0.041 0.000 1.347 88 Y CA 0.922 59.026 58.100 0.007 0.000 1.875 88 Y CB 0.293 38.779 38.460 0.043 0.000 1.685 88 Y HN 0.588 nan 8.280 nan 0.000 0.642 89 E N -1.555 118.633 120.200 -0.020 0.000 4.061 89 E HA -0.087 4.157 4.350 -0.176 0.000 0.429 89 E C 0.482 177.069 176.600 -0.020 0.000 0.497 89 E CA 1.424 57.813 56.400 -0.018 0.000 1.537 89 E CB -1.688 27.997 29.700 -0.024 0.000 1.987 89 E HN 1.322 nan 8.360 nan 0.000 0.356 90 G N -0.284 108.502 108.800 -0.023 0.000 2.184 90 G HA2 -0.162 3.692 3.960 -0.176 0.000 0.206 90 G HA3 -0.162 3.692 3.960 -0.176 0.000 0.206 90 G C 0.129 175.017 174.900 -0.020 0.000 0.995 90 G CA -0.042 45.050 45.100 -0.014 0.000 0.651 90 G HN 0.343 nan 8.290 nan 0.000 0.511 91 I N 1.695 122.243 120.570 -0.037 0.000 2.436 91 I HA 0.500 4.565 4.170 -0.176 0.000 0.289 91 I C 0.110 176.193 176.117 -0.057 0.000 1.010 91 I CA -0.819 60.460 61.300 -0.035 0.000 1.098 91 I CB 2.073 40.056 38.000 -0.029 0.000 1.266 91 I HN 0.096 nan 8.210 nan 0.000 0.434 92 S N 8.102 123.775 115.700 -0.044 0.000 2.465 92 S HA 0.459 4.824 4.470 -0.176 0.000 0.279 92 S C -2.025 172.555 174.600 -0.034 0.000 1.201 92 S CA -1.202 56.963 58.200 -0.058 0.000 1.053 92 S CB 0.561 63.738 63.200 -0.037 0.000 0.953 92 S HN 0.388 nan 8.310 nan 0.000 0.488 93 P HA 0.347 nan 4.420 nan 0.000 0.274 93 P C -2.757 174.563 177.300 0.033 0.000 1.237 93 P CA -1.492 61.611 63.100 0.006 0.000 0.793 93 P CB -0.634 31.077 31.700 0.019 0.000 0.977 94 P HA -0.014 nan 4.420 nan 0.000 0.269 94 P C -0.015 177.351 177.300 0.110 0.000 1.217 94 P CA -0.168 62.967 63.100 0.058 0.000 0.783 94 P CB 0.194 31.921 31.700 0.045 0.000 0.898 95 c N 2.842 121.515 118.600 0.122 0.000 2.632 95 c HA 0.402 4.866 4.570 -0.176 0.000 0.415 95 c C 0.318 174.525 174.090 0.195 0.000 1.332 95 c CA 0.212 56.663 56.329 0.203 0.000 1.874 95 c CB -1.434 41.185 42.510 0.180 0.000 2.596 95 c HN 0.702 nan 8.230 nan 0.000 0.590 96 T N 2.159 116.864 114.554 0.250 0.000 2.779 96 T HA 0.418 4.663 4.350 -0.176 0.000 0.280 96 T C 0.611 175.430 174.700 0.199 0.000 0.987 96 T CA -0.112 62.066 62.100 0.130 0.000 0.966 96 T CB 1.283 70.147 68.868 -0.006 0.000 0.933 96 T HN 0.805 nan 8.240 nan 0.000 0.442 97 T N -0.598 114.026 114.554 0.117 0.000 3.188 97 T HA 0.363 4.607 4.350 -0.176 0.000 0.250 97 T C 0.677 175.384 174.700 0.012 0.000 1.077 97 T CA -0.029 62.160 62.100 0.148 0.000 0.967 97 T CB -0.541 68.409 68.868 0.135 0.000 1.006 97 T HN 0.918 nan 8.240 nan 0.000 0.552 98 S N -1.254 114.329 115.700 -0.195 0.000 2.638 98 S HA 0.655 5.020 4.470 -0.176 0.000 0.274 98 S C 0.613 174.779 174.600 -0.723 0.000 1.157 98 S CA -0.246 57.753 58.200 -0.335 0.000 0.826 98 S CB 1.218 64.305 63.200 -0.188 0.000 1.139 98 S HN 1.138 nan 8.310 nan 0.000 0.474 99 G N 0.712 109.163 108.800 -0.583 0.000 2.132 99 G HA2 -0.089 3.765 3.960 -0.176 0.000 0.234 99 G HA3 -0.089 3.765 3.960 -0.176 0.000 0.234 99 G C -0.216 174.255 174.900 -0.715 0.000 0.989 99 G CA 0.310 45.053 45.100 -0.595 0.000 0.676 99 G HN 1.025 nan 8.290 nan 0.000 0.522 100 H N -0.387 118.464 119.070 -0.366 0.000 2.731 100 H HA 0.727 5.179 4.556 -0.173 0.000 0.368 100 H C -0.328 174.845 175.328 -0.258 0.000 1.168 100 H CA 0.004 55.783 56.048 -0.449 0.000 1.181 100 H CB 1.687 30.811 29.762 -1.063 0.000 1.743 100 H HN 0.118 nan 8.280 nan 0.000 0.547 101 T N 1.495 116.067 114.554 0.030 0.000 2.807 101 T HA 0.253 4.497 4.350 -0.176 0.000 0.279 101 T C 0.179 175.004 174.700 0.210 0.000 0.993 101 T CA -0.700 61.455 62.100 0.091 0.000 0.970 101 T CB 1.536 70.445 68.868 0.069 0.000 0.950 101 T HN 0.193 nan 8.240 nan 0.000 0.441 102 V N 3.493 123.526 119.914 0.198 0.000 2.470 102 V HA 0.472 4.487 4.120 -0.176 0.000 0.276 102 V C 1.093 177.190 176.094 0.006 0.000 1.040 102 V CA -0.087 62.301 62.300 0.148 0.000 1.008 102 V CB 0.532 32.400 31.823 0.075 0.000 0.990 102 V HN 1.042 nan 8.190 nan 0.000 0.477 106 T N -1.120 112.999 114.554 -0.724 0.000 2.916 106 T HA 0.777 5.022 4.350 -0.176 0.000 0.305 106 T C -0.441 174.233 174.700 -0.044 0.000 1.119 106 T CA 0.022 61.981 62.100 -0.236 0.000 1.008 106 T CB 1.083 69.895 68.868 -0.093 0.000 1.129 106 T HN 1.987 nan 8.240 nan 0.000 0.480 107 I N -0.902 119.655 120.570 -0.022 0.000 2.934 107 I HA 0.750 4.814 4.170 -0.176 0.000 0.306 107 I C 0.634 176.765 176.117 0.023 0.000 1.110 107 I CA -1.136 60.181 61.300 0.029 0.000 1.019 107 I CB 2.542 40.550 38.000 0.014 0.000 1.227 107 I HN 0.804 nan 8.210 nan 0.000 0.434 108 T N -0.517 114.056 114.554 0.032 0.000 2.985 108 T HA 0.675 4.920 4.350 -0.176 0.000 0.254 108 T C 0.638 175.353 174.700 0.025 0.000 1.021 108 T CA 0.213 62.328 62.100 0.025 0.000 0.957 108 T CB 0.291 69.176 68.868 0.029 0.000 1.047 108 T HN 1.270 nan 8.240 nan 0.000 0.511 109 G N 0.715 109.533 108.800 0.030 0.000 2.356 109 G HA2 0.479 4.333 3.960 -0.176 0.000 0.281 109 G HA3 0.479 4.333 3.960 -0.176 0.000 0.281 109 G C -1.904 173.025 174.900 0.049 0.000 1.246 109 G CA -0.435 44.696 45.100 0.051 0.000 0.889 109 G HN 0.855 nan 8.290 nan 0.000 0.486 110 H N -1.803 117.222 119.070 -0.076 0.000 3.042 110 H HA 0.686 5.520 4.556 0.464 0.000 0.346 110 H C -1.446 173.831 175.328 -0.084 0.000 1.294 110 H CA -0.344 55.605 56.048 -0.165 0.000 1.141 110 H CB 1.368 30.981 29.762 -0.249 0.000 1.872 110 H HN 1.372 nan 8.280 nan 0.000 0.541 111 V N -0.421 119.378 119.914 -0.192 0.000 2.769 111 V HA 0.590 4.604 4.120 -0.176 0.000 0.312 111 V C -0.237 175.771 176.094 -0.142 0.000 1.061 111 V CA -0.942 61.229 62.300 -0.216 0.000 0.931 111 V CB 1.982 33.730 31.823 -0.124 0.000 1.010 111 V HN 0.821 nan 8.190 nan 0.000 0.433 112 E N 3.802 123.925 120.200 -0.128 0.000 2.133 112 E HA 0.553 4.797 4.350 -0.176 0.000 0.274 112 E C -0.875 175.635 176.600 -0.151 0.000 0.930 112 E CA -0.550 55.808 56.400 -0.071 0.000 0.770 112 E CB 1.974 31.677 29.700 0.005 0.000 1.104 112 E HN 0.638 nan 8.360 nan 0.000 0.403 113 L N 4.011 125.106 121.223 -0.214 0.000 2.453 113 L HA 0.347 4.581 4.340 -0.176 0.000 0.261 113 L C -1.930 174.871 176.870 -0.115 0.000 1.179 113 L CA -2.034 52.665 54.840 -0.235 0.000 0.813 113 L CB -0.105 41.753 42.059 -0.335 0.000 1.110 113 L HN 0.260 nan 8.230 nan 0.000 0.466 114 P HA 0.035 nan 4.420 nan 0.000 0.269 114 P C -1.006 176.282 177.300 -0.020 0.000 1.215 114 P CA -0.175 62.908 63.100 -0.028 0.000 0.780 114 P CB 0.326 32.026 31.700 0.000 0.000 0.898 115 Q N 1.576 121.371 119.800 -0.008 0.000 3.184 115 Q HA 0.151 4.386 4.340 -0.176 0.000 0.288 115 Q C -0.417 175.596 176.000 0.022 0.000 1.412 115 Q CA 0.335 56.138 55.803 -0.000 0.000 0.991 115 Q CB -0.167 28.570 28.738 -0.001 0.000 1.688 115 Q HN 0.349 nan 8.270 nan 0.000 0.554 116 D N 0.305 120.727 120.400 0.036 0.000 2.891 116 D HA 0.045 4.579 4.640 -0.176 0.000 0.224 116 D C 0.050 176.413 176.300 0.105 0.000 1.321 116 D CA -0.165 53.873 54.000 0.062 0.000 0.929 116 D CB 1.277 42.107 40.800 0.051 0.000 1.551 116 D HN 0.193 nan 8.370 nan 0.000 0.574 117 E N 1.766 122.060 120.200 0.156 0.000 2.118 117 E HA -0.178 4.067 4.350 -0.176 0.000 0.195 117 E C 1.815 178.552 176.600 0.229 0.000 0.992 117 E CA 1.343 57.925 56.400 0.302 0.000 0.804 117 E CB 0.208 30.135 29.700 0.378 0.000 0.741 117 E HN 0.538 nan 8.360 nan 0.000 0.458 118 A N 1.084 123.961 122.820 0.094 0.000 1.930 118 A HA -0.223 3.991 4.320 -0.176 0.000 0.217 118 A C 2.016 179.637 177.584 0.063 0.000 1.175 118 A CA 1.244 53.294 52.037 0.020 0.000 0.627 118 A CB -0.286 18.717 19.000 0.004 0.000 0.815 118 A HN 0.171 nan 8.150 nan 0.000 0.443 119 Q N -0.633 119.224 119.800 0.094 0.000 2.123 119 Q HA 0.018 4.253 4.340 -0.176 0.000 0.199 119 Q C 1.950 178.053 176.000 0.172 0.000 0.966 119 Q CA 1.179 57.051 55.803 0.116 0.000 0.845 119 Q CB -0.216 28.574 28.738 0.087 0.000 0.907 119 Q HN 0.731 nan 8.270 nan 0.000 0.439 120 I N 0.655 121.332 120.570 0.179 0.000 2.252 120 I HA -0.233 3.831 4.170 -0.176 0.000 0.245 120 I C 2.413 178.743 176.117 0.355 0.000 1.102 120 I CA 0.854 62.280 61.300 0.209 0.000 1.385 120 I CB -0.369 37.705 38.000 0.124 0.000 1.064 120 I HN 0.138 nan 8.210 nan 0.000 0.414 121 A N 0.884 123.920 122.820 0.360 0.000 1.902 121 A HA -0.170 4.045 4.320 -0.176 0.000 0.217 121 A C 2.550 180.263 177.584 0.215 0.000 1.181 121 A CA 1.885 54.040 52.037 0.197 0.000 0.623 121 A CB -0.793 17.964 19.000 -0.406 0.000 0.818 121 A HN 0.429 nan 8.150 nan 0.000 0.443 122 A N -1.800 121.131 122.820 0.185 0.000 1.902 122 A HA -0.167 4.048 4.320 -0.176 0.000 0.217 122 A C 2.016 179.770 177.584 0.282 0.000 1.181 122 A CA 1.466 53.623 52.037 0.200 0.000 0.623 122 A CB -0.849 18.240 19.000 0.149 0.000 0.818 122 A HN 0.820 nan 8.150 nan 0.000 0.443 123 W N 0.150 121.536 121.300 0.144 0.000 2.381 123 W HA -0.070 4.510 4.660 -0.133 0.000 0.301 123 W C 1.915 178.553 176.519 0.199 0.000 1.205 123 W CA 1.524 58.952 57.345 0.138 0.000 1.285 123 W CB -0.104 29.416 29.460 0.101 0.000 1.133 123 W HN 0.312 nan 8.180 nan 0.000 0.521 124 L N 0.789 122.398 121.223 0.643 0.000 2.083 124 L HA -0.110 4.124 4.340 -0.176 0.000 0.209 124 L C 2.400 179.656 176.870 0.643 0.000 1.083 124 L CA 1.995 57.216 54.840 0.636 0.000 0.752 124 L CB -0.764 41.699 42.059 0.672 0.000 0.899 124 L HN 0.027 nan 8.230 nan 0.000 0.433 125 A N -1.057 122.080 122.820 0.529 0.000 1.972 125 A HA -0.115 4.100 4.320 -0.176 0.000 0.219 125 A C 2.075 179.874 177.584 0.359 0.000 1.169 125 A CA 1.966 54.254 52.037 0.418 0.000 0.635 125 A CB -0.531 18.667 19.000 0.330 0.000 0.810 125 A HN 0.360 nan 8.150 nan 0.000 0.446 126 V N -0.493 119.557 119.914 0.225 0.000 2.690 126 V HA -0.068 3.947 4.120 -0.176 0.000 0.240 126 V C 1.638 177.720 176.094 -0.020 0.000 1.078 126 V CA 1.719 64.073 62.300 0.090 0.000 1.102 126 V CB -0.630 31.159 31.823 -0.057 0.000 0.800 126 V HN 0.612 nan 8.190 nan 0.000 0.479 127 N N -0.126 118.390 118.700 -0.306 0.000 2.325 127 N HA 0.419 5.054 4.740 -0.176 0.000 0.182 127 N C 0.658 175.899 175.510 -0.447 0.000 1.088 127 N CA 0.719 53.409 53.050 -0.599 0.000 0.879 127 N CB 0.872 38.398 38.487 -1.603 0.000 0.983 127 N HN 0.537 nan 8.380 nan 0.000 0.471 128 G N 0.478 109.094 108.800 -0.308 0.000 2.498 128 G HA2 -0.147 3.708 3.960 -0.176 0.000 0.651 128 G HA3 -0.147 3.708 3.960 -0.176 0.000 0.651 128 G C -2.931 171.857 174.900 -0.186 0.000 1.284 128 G CA -1.307 43.326 45.100 -0.778 0.000 0.950 128 G HN -0.143 nan 8.290 nan 0.000 0.511 129 P HA 0.355 nan 4.420 nan 0.000 0.264 129 P C -0.066 177.328 177.300 0.156 0.000 1.183 129 P CA -0.102 63.041 63.100 0.072 0.000 0.763 129 P CB 0.886 32.611 31.700 0.042 0.000 0.807 130 V N 2.913 122.925 119.914 0.162 0.000 2.555 130 V HA 0.593 4.608 4.120 -0.176 0.000 0.302 130 V C 0.251 176.369 176.094 0.040 0.000 1.038 130 V CA -0.936 61.416 62.300 0.087 0.000 0.887 130 V CB 1.748 33.591 31.823 0.033 0.000 0.991 130 V HN 0.587 nan 8.190 nan 0.000 0.434 131 A N 4.466 127.319 122.820 0.054 0.000 2.366 131 A HA 0.743 4.958 4.320 -0.176 0.000 0.272 131 A C -0.252 177.314 177.584 -0.030 0.000 1.135 131 A CA -0.228 51.835 52.037 0.043 0.000 0.804 131 A CB 0.547 19.639 19.000 0.152 0.000 1.064 131 A HN 1.439 nan 8.150 nan 0.000 0.499 132 V N -0.788 119.075 119.914 -0.085 0.000 3.007 132 V HA 0.936 4.951 4.120 -0.176 0.000 0.311 132 V C -0.015 175.991 176.094 -0.147 0.000 1.120 132 V CA -0.525 61.702 62.300 -0.123 0.000 0.980 132 V CB 1.316 33.034 31.823 -0.174 0.000 1.033 132 V HN 1.607 nan 8.190 nan 0.000 0.429 133 A N 2.464 125.203 122.820 -0.134 0.000 2.312 133 A HA 0.992 5.207 4.320 -0.176 0.000 0.326 133 A C -0.170 177.324 177.584 -0.150 0.000 1.172 133 A CA -0.085 51.865 52.037 -0.144 0.000 0.821 133 A CB 1.381 20.320 19.000 -0.102 0.000 1.166 133 A HN 2.345 nan 8.150 nan 0.000 0.493 134 V N -0.947 118.852 119.914 -0.192 0.000 3.181 134 V HA 0.666 4.680 4.120 -0.176 0.000 0.308 134 V C -1.040 174.920 176.094 -0.222 0.000 1.214 134 V CA -0.967 61.215 62.300 -0.197 0.000 1.053 134 V CB 1.992 33.654 31.823 -0.268 0.000 1.069 134 V HN 0.767 nan 8.190 nan 0.000 0.441 135 D N 1.448 121.731 120.400 -0.194 0.000 2.347 135 D HA 0.703 5.238 4.640 -0.176 0.000 0.235 135 D C 0.093 176.166 176.300 -0.379 0.000 1.149 135 D CA 0.425 54.317 54.000 -0.180 0.000 0.850 135 D CB 1.325 42.084 40.800 -0.068 0.000 1.061 135 D HN 1.117 nan 8.370 nan 0.000 0.487 140 S N 0.369 116.241 115.700 0.286 0.000 2.671 140 S HA 0.103 4.467 4.470 -0.176 0.000 0.220 140 S C 0.616 175.558 174.600 0.570 0.000 0.951 140 S CA -0.190 58.230 58.200 0.366 0.000 0.932 140 S CB -0.534 62.853 63.200 0.311 0.000 0.777 140 S HN 0.562 nan 8.310 nan 0.000 0.508 141 W N 1.047 122.517 121.300 0.284 0.000 2.770 141 W HA 0.406 4.962 4.660 -0.174 0.000 0.256 141 W C 1.546 178.477 176.519 0.686 0.000 1.291 141 W CA -0.573 57.066 57.345 0.490 0.000 1.396 141 W CB -0.634 29.095 29.460 0.449 0.000 1.114 141 W HN 0.284 nan 8.180 nan 0.000 0.637 142 M N -0.303 119.674 119.600 0.629 0.000 2.296 142 M HA -0.068 4.307 4.480 -0.176 0.000 0.265 142 M C 1.853 178.403 176.300 0.417 0.000 1.064 142 M CA 1.655 57.231 55.300 0.459 0.000 1.109 142 M CB -1.883 30.833 32.600 0.194 0.000 1.396 142 M HN 0.000 nan 8.290 nan 0.000 0.430 143 T N -3.847 110.916 114.554 0.349 0.000 3.086 143 T HA 0.064 4.308 4.350 -0.176 0.000 0.250 143 T C 0.392 175.196 174.700 0.173 0.000 1.074 143 T CA -0.404 61.826 62.100 0.216 0.000 0.988 143 T CB -0.757 68.203 68.868 0.153 0.000 0.988 143 T HN 0.252 nan 8.240 nan 0.000 0.530 144 Y N 3.311 123.677 120.300 0.109 0.000 2.544 144 Y HA 0.284 4.731 4.550 -0.172 0.000 0.330 144 Y C 1.412 177.098 175.900 -0.357 0.000 1.136 144 Y CA 0.382 58.395 58.100 -0.146 0.000 1.417 144 Y CB 0.903 39.214 38.460 -0.248 0.000 1.229 144 Y HN 0.262 nan 8.280 nan 0.000 0.532 145 T N 1.325 115.339 114.554 -0.901 0.000 2.959 145 T HA 0.602 4.847 4.350 -0.176 0.000 0.254 145 T C 0.559 174.688 174.700 -0.951 0.000 1.003 145 T CA 0.196 61.845 62.100 -0.753 0.000 0.950 145 T CB 0.344 68.980 68.868 -0.386 0.000 1.090 145 T HN 1.011 nan 8.240 nan 0.000 0.503 146 G N -0.871 107.082 108.800 -1.411 0.000 2.336 146 G HA2 0.532 4.386 3.960 -0.176 0.000 0.300 146 G HA3 0.532 4.386 3.960 -0.176 0.000 0.300 146 G C -0.108 174.487 174.900 -0.508 0.000 1.375 146 G CA -0.068 44.499 45.100 -0.889 0.000 0.885 146 G HN 1.412 nan 8.290 nan 0.000 0.599 147 G N -2.288 106.377 108.800 -0.224 0.000 2.796 147 G HA2 0.265 4.119 3.960 -0.176 0.000 0.571 147 G HA3 0.265 4.119 3.960 -0.176 0.000 0.571 147 G C -0.249 174.633 174.900 -0.030 0.000 1.370 147 G CA 0.077 45.103 45.100 -0.124 0.000 0.856 147 G HN 1.811 nan 8.290 nan 0.000 0.538 148 V N 1.887 121.761 119.914 -0.067 0.000 2.432 148 V HA 0.505 4.519 4.120 -0.176 0.000 0.271 148 V C 1.237 177.355 176.094 0.041 0.000 1.046 148 V CA 0.325 62.596 62.300 -0.048 0.000 0.945 148 V CB 1.130 32.910 31.823 -0.072 0.000 0.992 148 V HN 0.855 nan 8.190 nan 0.000 0.471 152 S N 0.265 116.024 115.700 0.097 0.000 2.677 152 S HA 0.695 5.059 4.470 -0.176 0.000 0.283 152 S C -1.050 173.627 174.600 0.128 0.000 1.159 152 S CA -0.480 57.781 58.200 0.102 0.000 1.001 152 S CB 1.302 64.552 63.200 0.084 0.000 1.032 152 S HN 0.768 nan 8.310 nan 0.000 0.487 153 c N 5.250 123.937 118.600 0.145 0.000 2.547 153 c HA 0.709 5.174 4.570 -0.176 0.000 0.313 153 c C -0.368 173.818 174.090 0.160 0.000 1.191 153 c CA -0.362 56.081 56.329 0.190 0.000 1.474 153 c CB 0.752 43.410 42.510 0.247 0.000 2.081 153 c HN 0.753 nan 8.230 nan 0.000 0.476 154 V N 6.168 126.179 119.914 0.161 0.000 2.450 154 V HA 0.228 4.243 4.120 -0.176 0.000 0.281 154 V C 0.465 176.616 176.094 0.095 0.000 1.019 154 V CA 0.828 63.196 62.300 0.113 0.000 1.062 154 V CB 0.848 32.733 31.823 0.103 0.000 0.979 154 V HN 0.949 nan 8.190 nan 0.000 0.477 155 S N 4.563 120.307 115.700 0.073 0.000 2.667 155 S HA 0.312 4.677 4.470 -0.176 0.000 0.304 155 S C -0.342 174.279 174.600 0.034 0.000 1.135 155 S CA -0.618 57.615 58.200 0.055 0.000 1.125 155 S CB 1.226 64.466 63.200 0.067 0.000 0.996 155 S HN 0.785 nan 8.310 nan 0.000 0.474 156 Q N 3.359 123.152 119.800 -0.012 0.000 2.274 156 Q HA 0.203 4.437 4.340 -0.176 0.000 0.280 156 Q C -0.712 175.264 176.000 -0.041 0.000 1.047 156 Q CA 0.190 55.978 55.803 -0.024 0.000 0.907 156 Q CB 0.144 28.869 28.738 -0.022 0.000 1.171 156 Q HN 0.631 nan 8.270 nan 0.000 0.381 157 L N 4.385 125.581 121.223 -0.045 0.000 2.455 157 L HA 0.144 4.379 4.340 -0.176 0.000 0.272 157 L C 0.248 177.085 176.870 -0.055 0.000 1.174 157 L CA 0.319 55.123 54.840 -0.061 0.000 0.869 157 L CB 0.316 42.340 42.059 -0.059 0.000 1.130 157 L HN 0.894 nan 8.230 nan 0.000 0.474 158 D N -0.704 119.661 120.400 -0.058 0.000 2.530 158 D HA 0.090 4.624 4.640 -0.176 0.000 0.290 158 D C -0.161 176.160 176.300 0.034 0.000 1.398 158 D CA -0.241 53.742 54.000 -0.028 0.000 0.848 158 D CB 0.087 40.861 40.800 -0.044 0.000 1.279 158 D HN 0.437 nan 8.370 nan 0.000 0.483 159 H N -0.276 118.703 119.070 -0.152 0.000 2.996 159 H HA 0.690 5.144 4.556 -0.169 0.000 0.368 159 H C -0.970 174.258 175.328 -0.165 0.000 1.185 159 H CA -0.434 55.514 56.048 -0.166 0.000 1.160 159 H CB 2.203 31.774 29.762 -0.317 0.000 1.820 159 H HN 0.068 nan 8.280 nan 0.000 0.547 160 G N 2.561 111.098 108.800 -0.437 0.000 2.478 160 G HA2 0.580 4.434 3.960 -0.176 0.000 0.317 160 G HA3 0.580 4.434 3.960 -0.176 0.000 0.317 160 G C -0.828 173.699 174.900 -0.621 0.000 1.259 160 G CA -0.047 44.821 45.100 -0.387 0.000 0.933 160 G HN 0.701 nan 8.290 nan 0.000 0.478 161 V N 0.316 119.963 119.914 -0.445 0.000 3.084 161 V HA 0.871 4.886 4.120 -0.176 0.000 0.311 161 V C -1.179 174.821 176.094 -0.156 0.000 1.311 161 V CA -1.356 60.739 62.300 -0.342 0.000 1.062 161 V CB 1.682 33.331 31.823 -0.290 0.000 1.113 161 V HN 0.726 nan 8.190 nan 0.000 0.468 162 L N 0.725 121.895 121.223 -0.088 0.000 2.381 162 L HA 0.629 4.863 4.340 -0.176 0.000 0.274 162 L C -0.923 175.980 176.870 0.056 0.000 0.988 162 L CA -0.393 54.442 54.840 -0.009 0.000 0.824 162 L CB 1.458 43.526 42.059 0.015 0.000 1.263 162 L HN 0.724 nan 8.230 nan 0.000 0.410 163 L N 6.049 127.310 121.223 0.063 0.000 2.315 163 L HA 0.255 4.490 4.340 -0.176 0.000 0.283 163 L C 0.955 177.987 176.870 0.270 0.000 1.089 163 L CA -0.368 54.552 54.840 0.133 0.000 0.833 163 L CB 1.299 43.361 42.059 0.006 0.000 1.170 163 L HN 0.716 nan 8.230 nan 0.000 0.442 164 V N -0.124 120.007 119.914 0.361 0.000 3.643 164 V HA 0.626 4.640 4.120 -0.176 0.000 0.280 164 V C 0.640 177.039 176.094 0.509 0.000 1.351 164 V CA 0.526 63.087 62.300 0.435 0.000 1.073 164 V CB 0.098 32.169 31.823 0.415 0.000 0.863 164 V HN 0.814 nan 8.190 nan 0.000 0.436 165 G N -0.112 108.983 108.800 0.492 0.000 2.340 165 G HA2 0.550 4.404 3.960 -0.176 0.000 0.299 165 G HA3 0.550 4.404 3.960 -0.176 0.000 0.299 165 G C -1.735 173.463 174.900 0.497 0.000 1.291 165 G CA -0.126 45.204 45.100 0.384 0.000 0.841 165 G HN 1.118 nan 8.290 nan 0.000 0.500 166 Y N -3.366 117.010 120.300 0.127 0.000 2.604 166 Y HA 0.677 5.121 4.550 -0.178 0.000 0.331 166 Y C 1.148 176.867 175.900 -0.302 0.000 1.158 166 Y CA -0.168 57.870 58.100 -0.104 0.000 1.056 166 Y CB 0.940 39.210 38.460 -0.317 0.000 1.330 166 Y HN 1.942 nan 8.280 nan 0.000 0.457 167 A N 1.139 123.988 122.820 0.048 0.000 1.813 167 A HA -0.270 3.945 4.320 -0.176 0.000 0.282 167 A C 0.568 178.176 177.584 0.041 0.000 2.939 167 A CA 2.741 54.800 52.037 0.037 0.000 0.824 167 A CB -1.545 17.479 19.000 0.041 0.000 0.815 167 A HN 0.996 nan 8.150 nan 0.000 0.565 168 V N 2.091 122.051 119.914 0.077 0.000 2.350 168 V HA 0.354 4.369 4.120 -0.176 0.000 0.285 168 V C -2.306 173.853 176.094 0.108 0.000 1.014 168 V CA -1.587 60.761 62.300 0.080 0.000 0.831 168 V CB 1.525 33.405 31.823 0.095 0.000 1.000 168 V HN 0.395 nan 8.190 nan 0.000 0.433 169 P HA 0.119 nan 4.420 nan 0.000 0.266 169 P C -1.372 175.900 177.300 -0.046 0.000 1.195 169 P CA 0.394 63.425 63.100 -0.114 0.000 0.768 169 P CB 0.394 32.002 31.700 -0.152 0.000 0.838 170 Y N -0.863 119.387 120.300 -0.083 0.000 2.644 170 Y HA 0.715 5.159 4.550 -0.177 0.000 0.338 170 Y C -1.307 174.571 175.900 -0.037 0.000 1.119 170 Y CA -1.643 56.431 58.100 -0.044 0.000 1.060 170 Y CB 0.713 39.199 38.460 0.044 0.000 1.294 170 Y HN 0.289 nan 8.280 nan 0.000 0.472 171 W N 1.589 123.114 121.300 0.375 0.000 2.570 171 W HA 0.756 5.320 4.660 -0.160 0.000 0.337 171 W C -0.973 175.766 176.519 0.366 0.000 1.067 171 W CA -0.794 56.741 57.345 0.317 0.000 1.229 171 W CB 1.762 31.359 29.460 0.228 0.000 1.355 171 W HN 0.335 nan 8.180 nan 0.000 0.555 172 I N 4.120 125.060 120.570 0.617 0.000 2.339 172 I HA 0.382 4.447 4.170 -0.176 0.000 0.290 172 I C -0.424 175.944 176.117 0.419 0.000 0.994 172 I CA -0.660 60.907 61.300 0.444 0.000 1.191 172 I CB 0.673 38.885 38.000 0.354 0.000 1.343 172 I HN 0.166 nan 8.210 nan 0.000 0.458 173 I N 6.209 126.993 120.570 0.355 0.000 2.465 173 I HA 0.326 4.391 4.170 -0.176 0.000 0.291 173 I C -0.185 176.029 176.117 0.161 0.000 1.014 173 I CA -0.811 60.638 61.300 0.248 0.000 1.093 173 I CB 2.205 40.303 38.000 0.164 0.000 1.267 173 I HN 0.499 nan 8.210 nan 0.000 0.431 174 K N 4.971 125.357 120.400 -0.023 0.000 2.227 174 K HA 0.295 4.510 4.320 -0.176 0.000 0.280 174 K C -0.668 175.740 176.600 -0.319 0.000 1.041 174 K CA -0.373 55.618 56.287 -0.493 0.000 0.905 174 K CB 0.851 33.146 32.500 -0.340 0.000 1.068 174 K HN 0.491 nan 8.250 nan 0.000 0.470 175 N N 0.581 119.056 118.700 -0.375 0.000 2.518 175 N HA 0.233 4.867 4.740 -0.176 0.000 0.284 175 N C -0.795 174.467 175.510 -0.413 0.000 1.230 175 N CA -0.573 52.225 53.050 -0.421 0.000 0.941 175 N CB 1.646 39.771 38.487 -0.603 0.000 1.219 175 N HN 0.525 nan 8.380 nan 0.000 0.560 176 S N -0.287 115.090 115.700 -0.538 0.000 2.661 176 S HA 0.290 4.654 4.470 -0.176 0.000 0.245 176 S C -0.686 173.789 174.600 -0.207 0.000 1.117 176 S CA -0.658 57.283 58.200 -0.432 0.000 1.091 176 S CB -0.470 62.328 63.200 -0.669 0.000 0.887 176 S HN 0.511 nan 8.310 nan 0.000 0.491 177 W N 3.412 124.529 121.300 -0.304 0.000 2.390 177 W HA 0.397 4.952 4.660 -0.175 0.000 0.397 177 W C 0.766 177.234 176.519 -0.084 0.000 0.839 177 W CA -0.374 56.811 57.345 -0.267 0.000 2.576 177 W CB -1.355 27.840 29.460 -0.441 0.000 1.346 177 W HN 0.679 nan 8.180 nan 0.000 0.708 178 T N -3.552 111.069 114.554 0.113 0.000 0.541 178 T HA -0.276 3.969 4.350 -0.176 0.000 0.774 178 T C 0.962 175.769 174.700 0.179 0.000 0.992 178 T CA 1.049 63.220 62.100 0.117 0.000 4.077 178 T CB -0.800 68.137 68.868 0.115 0.000 2.303 178 T HN 0.287 nan 8.240 nan 0.000 0.398 179 T N -1.456 113.187 114.554 0.148 0.000 3.118 179 T HA 0.095 4.340 4.350 -0.176 0.000 0.260 179 T C 1.760 176.562 174.700 0.170 0.000 1.139 179 T CA 1.278 63.475 62.100 0.162 0.000 1.085 179 T CB -0.219 68.724 68.868 0.124 0.000 0.934 179 T HN 0.758 nan 8.240 nan 0.000 0.518 180 Q N -0.560 119.348 119.800 0.180 0.000 2.230 180 Q HA 0.076 4.310 4.340 -0.176 0.000 0.202 180 Q C 0.378 176.509 176.000 0.217 0.000 0.963 180 Q CA 0.343 56.242 55.803 0.161 0.000 0.866 180 Q CB 0.065 28.889 28.738 0.143 0.000 0.931 180 Q HN 0.743 nan 8.270 nan 0.000 0.452 181 W N 1.032 122.403 121.300 0.119 0.000 2.316 181 W HA 0.369 4.925 4.660 -0.173 0.000 0.321 181 W C 0.905 177.520 176.519 0.161 0.000 1.203 181 W CA 1.074 58.520 57.345 0.168 0.000 1.214 181 W CB 0.407 30.039 29.460 0.287 0.000 1.169 181 W HN 0.357 nan 8.180 nan 0.000 0.561 182 G N 3.745 112.101 108.800 -0.740 0.000 2.582 182 G HA2 -0.336 3.519 3.960 -0.176 0.000 0.288 182 G HA3 -0.336 3.519 3.960 -0.176 0.000 0.288 182 G C -0.371 174.383 174.900 -0.242 0.000 1.247 182 G CA 0.286 44.971 45.100 -0.690 0.000 0.972 182 G HN 0.705 nan 8.290 nan 0.000 0.557 183 E N 2.032 122.197 120.200 -0.059 0.000 1.932 183 E HA 0.399 4.644 4.350 -0.176 0.000 0.259 183 E C 0.115 176.792 176.600 0.128 0.000 1.099 183 E CA 0.313 56.715 56.400 0.004 0.000 0.970 183 E CB -0.139 29.570 29.700 0.015 0.000 1.143 183 E HN 0.545 nan 8.360 nan 0.000 0.441 184 E N 0.911 121.176 120.200 0.110 0.000 2.476 184 E HA -0.293 3.952 4.350 -0.176 0.000 0.251 184 E C 0.758 177.526 176.600 0.279 0.000 1.130 184 E CA 0.270 56.772 56.400 0.170 0.000 0.736 184 E CB -1.399 28.387 29.700 0.143 0.000 1.298 184 E HN 0.981 nan 8.360 nan 0.000 0.400 185 G N -1.646 107.325 108.800 0.285 0.000 2.195 185 G HA2 -0.343 3.511 3.960 -0.176 0.000 0.246 185 G HA3 -0.343 3.511 3.960 -0.176 0.000 0.246 185 G C -0.079 174.932 174.900 0.186 0.000 0.984 185 G CA 0.399 45.664 45.100 0.275 0.000 0.633 185 G HN 0.328 nan 8.290 nan 0.000 0.525 186 Y N -0.532 119.888 120.300 0.200 0.000 2.568 186 Y HA 0.812 5.256 4.550 -0.175 0.000 0.327 186 Y C 0.493 176.436 175.900 0.073 0.000 1.163 186 Y CA -0.750 57.439 58.100 0.148 0.000 1.219 186 Y CB 1.767 40.278 38.460 0.085 0.000 1.308 186 Y HN 0.259 nan 8.280 nan 0.000 0.503 187 I N 0.982 121.624 120.570 0.119 0.000 2.722 187 I HA 0.492 4.556 4.170 -0.176 0.000 0.295 187 I C -1.527 174.499 176.117 -0.151 0.000 1.161 187 I CA -0.795 60.327 61.300 -0.298 0.000 1.032 187 I CB 1.616 39.096 38.000 -0.867 0.000 1.244 187 I HN 0.620 nan 8.210 nan 0.000 0.421 188 R N 7.702 128.101 120.500 -0.169 0.000 2.437 188 R HA 0.659 4.894 4.340 -0.176 0.000 0.310 188 R C -0.968 175.301 176.300 -0.052 0.000 0.955 188 R CA -0.662 55.402 56.100 -0.060 0.000 0.851 188 R CB 1.951 32.096 30.300 -0.259 0.000 1.161 188 R HN 0.606 nan 8.270 nan 0.000 0.446 189 I N -0.900 119.745 120.570 0.124 0.000 2.646 189 I HA 0.689 4.754 4.170 -0.176 0.000 0.299 189 I C 0.017 176.304 176.117 0.283 0.000 1.036 189 I CA -1.254 60.143 61.300 0.162 0.000 1.074 189 I CB 2.093 40.212 38.000 0.198 0.000 1.258 189 I HN 0.549 nan 8.210 nan 0.000 0.430 190 A N 4.291 127.242 122.820 0.218 0.000 2.531 190 A HA 0.207 4.422 4.320 -0.176 0.000 0.236 190 A C -0.012 177.697 177.584 0.208 0.000 1.062 190 A CA 0.035 52.189 52.037 0.194 0.000 0.760 190 A CB 0.221 19.304 19.000 0.139 0.000 0.995 190 A HN 0.853 nan 8.150 nan 0.000 0.501 191 K N 1.052 121.484 120.400 0.053 0.000 2.221 191 K HA 0.548 4.763 4.320 -0.176 0.000 0.258 191 K C 0.733 177.307 176.600 -0.043 0.000 0.944 191 K CA 0.192 56.413 56.287 -0.110 0.000 0.823 191 K CB 0.949 33.053 32.500 -0.660 0.000 1.113 191 K HN 1.503 nan 8.250 nan 0.000 0.431 192 G N 1.652 110.482 108.800 0.050 0.000 2.253 192 G HA2 -0.233 3.621 3.960 -0.176 0.000 0.209 192 G HA3 -0.233 3.621 3.960 -0.176 0.000 0.209 192 G C -0.221 174.725 174.900 0.076 0.000 0.997 192 G CA 0.192 45.315 45.100 0.039 0.000 0.640 192 G HN 0.855 nan 8.290 nan 0.000 0.496 199 Q N 0.422 120.331 119.800 0.182 0.000 2.274 199 Q HA 0.117 4.351 4.340 -0.176 0.000 0.280 199 Q C 0.792 176.902 176.000 0.185 0.000 1.047 199 Q CA 0.644 56.558 55.803 0.185 0.000 0.907 199 Q CB 0.167 29.038 28.738 0.222 0.000 1.171 199 Q HN 0.598 nan 8.270 nan 0.000 0.381 200 c N 1.154 119.853 118.600 0.167 0.000 4.358 200 c HA -0.222 4.243 4.570 -0.176 0.000 0.287 200 c C 1.027 175.151 174.090 0.058 0.000 1.414 200 c CA 0.286 56.699 56.329 0.140 0.000 1.949 200 c CB -2.888 39.774 42.510 0.253 0.000 1.274 200 c HN 1.016 nan 8.230 nan 0.000 0.793 201 L N -2.883 118.374 121.223 0.057 0.000 3.865 201 L HA -0.257 3.977 4.340 -0.176 0.000 0.408 201 L C 1.459 178.326 176.870 -0.006 0.000 1.209 201 L CA 0.610 55.464 54.840 0.023 0.000 0.940 201 L CB -1.715 40.343 42.059 -0.001 0.000 1.971 201 L HN 0.538 nan 8.230 nan 0.000 0.899 202 V N 1.038 120.954 119.914 0.003 0.000 2.688 202 V HA -0.251 3.763 4.120 -0.176 0.000 0.256 202 V C 2.349 178.372 176.094 -0.117 0.000 1.084 202 V CA 2.653 64.905 62.300 -0.080 0.000 1.103 202 V CB -0.225 31.519 31.823 -0.131 0.000 0.688 202 V HN 0.748 nan 8.190 nan 0.000 0.480 203 K N -1.400 118.976 120.400 -0.040 0.000 2.404 203 K HA 0.064 4.278 4.320 -0.176 0.000 0.194 203 K C 1.490 178.070 176.600 -0.034 0.000 1.023 203 K CA 0.411 56.679 56.287 -0.032 0.000 1.094 203 K CB -0.006 32.515 32.500 0.036 0.000 0.841 203 K HN 0.344 nan 8.250 nan 0.000 0.523 204 E N 1.638 121.817 120.200 -0.036 0.000 2.106 204 E HA -0.149 4.096 4.350 -0.176 0.000 0.192 204 E C 0.099 176.674 176.600 -0.042 0.000 0.984 204 E CA 1.191 57.572 56.400 -0.032 0.000 0.806 204 E CB 0.152 29.836 29.700 -0.027 0.000 0.750 204 E HN 0.489 nan 8.360 nan 0.000 0.458 205 E N -0.123 120.042 120.200 -0.058 0.000 3.352 205 E HA 0.394 4.638 4.350 -0.176 0.000 0.254 205 E C -1.558 175.002 176.600 -0.067 0.000 1.229 205 E CA -0.217 56.150 56.400 -0.055 0.000 0.949 205 E CB 0.689 30.356 29.700 -0.054 0.000 1.373 205 E HN 0.085 nan 8.360 nan 0.000 0.392 206 A N 1.815 124.588 122.820 -0.079 0.000 2.305 206 A HA 0.821 5.036 4.320 -0.176 0.000 0.322 206 A C -0.287 177.238 177.584 -0.099 0.000 1.187 206 A CA -0.118 51.857 52.037 -0.104 0.000 0.825 206 A CB 0.990 19.904 19.000 -0.143 0.000 1.164 206 A HN 0.554 nan 8.150 nan 0.000 0.498 207 S N 0.449 116.107 115.700 -0.071 0.000 2.615 207 S HA 0.834 5.198 4.470 -0.176 0.000 0.269 207 S C -0.689 173.880 174.600 -0.052 0.000 1.161 207 S CA -0.148 58.026 58.200 -0.043 0.000 0.817 207 S CB 1.336 64.638 63.200 0.171 0.000 1.131 207 S HN 1.891 nan 8.310 nan 0.000 0.467 208 S N -0.263 115.343 115.700 -0.157 0.000 2.537 208 S HA 0.736 5.101 4.470 -0.176 0.000 0.271 208 S C -0.483 173.857 174.600 -0.434 0.000 1.148 208 S CA -0.185 57.875 58.200 -0.234 0.000 0.868 208 S CB 1.176 64.281 63.200 -0.159 0.000 1.115 208 S HN 1.800 nan 8.310 nan 0.000 0.461 209 A N 2.333 124.733 122.820 -0.700 0.000 2.366 209 A HA 0.685 4.900 4.320 -0.176 0.000 0.249 209 A C -0.515 176.977 177.584 -0.152 0.000 1.084 209 A CA -0.327 51.336 52.037 -0.622 0.000 0.794 209 A CB 0.371 19.028 19.000 -0.571 0.000 1.034 209 A HN 0.985 nan 8.150 nan 0.000 0.491 210 V N 2.125 121.996 119.914 -0.072 0.000 2.444 210 V HA 0.424 4.439 4.120 -0.176 0.000 0.294 210 V C -0.218 175.901 176.094 0.041 0.000 1.022 210 V CA -0.490 61.825 62.300 0.025 0.000 0.850 210 V CB 1.408 33.252 31.823 0.035 0.000 0.992 210 V HN 0.963 nan 8.190 nan 0.000 0.426 211 V N 5.018 124.979 119.914 0.079 0.000 2.311 211 V HA 0.829 4.843 4.120 -0.176 0.000 0.275 211 V C 0.783 176.936 176.094 0.098 0.000 1.022 211 V CA 0.174 62.552 62.300 0.130 0.000 0.830 211 V CB 0.718 32.696 31.823 0.259 0.000 1.012 211 V HN 0.898 nan 8.190 nan 0.000 0.452 212 G N 0.000 108.849 108.800 0.082 0.000 5.446 212 G HA2 0.000 3.855 3.960 -0.176 0.000 0.244 212 G HA3 0.000 3.855 3.960 -0.176 0.000 0.244 212 G CA 0.000 45.133 45.100 0.056 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925