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 1oa9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANGQSTRYWD ccKPScGWRG KGPVNQPVYS cDANFQRIHD FDAVSGcEGG DATA SEQUENCE PAFScADHSP WAINDNLSYG FAATALSGQT EESWccAcYA LTFTSGPVAG DATA SEQUENCE KTMVVQSTST GGDLGSNHFD LNIPGGGVGL FDGcTPQFGG LPGARYGGIS DATA SEQUENCE SRQEcDSFPE PLKPGcQWRF DWFQNADNPS FTFERVQcPE ELVARTGcRR DATA SEQUENCE HDDGGFAV 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 0.000 177.465 177.584 -0.198 0.000 1.274 1 A CA 0.000 51.813 52.037 -0.373 0.000 0.836 1 A CB 0.000 18.565 19.000 -0.725 0.000 0.831 2 N N -0.181 118.528 118.700 0.016 0.000 2.370 2 N HA 0.745 5.486 4.740 0.002 0.000 0.303 2 N C -0.148 175.464 175.510 0.171 0.000 1.103 2 N CA 0.207 53.312 53.050 0.091 0.000 0.848 2 N CB 2.282 40.771 38.487 0.003 0.000 1.235 2 N HN 1.230 nan 8.380 nan 0.000 0.496 3 G N 0.064 108.734 108.800 -0.216 0.000 2.649 3 G HA2 0.465 4.426 3.960 0.002 0.000 0.290 3 G HA3 0.465 4.426 3.960 0.002 0.000 0.290 3 G C -1.814 172.440 174.900 -1.078 0.000 1.426 3 G CA -0.433 44.380 45.100 -0.479 0.000 0.794 3 G HN 0.407 nan 8.290 nan 0.000 0.483 4 Q N -0.757 118.686 119.800 -0.595 0.000 2.484 4 Q HA 0.785 5.126 4.340 0.002 0.000 0.285 4 Q C -0.554 175.333 176.000 -0.188 0.000 1.097 4 Q CA -1.075 54.493 55.803 -0.391 0.000 0.802 4 Q CB 1.528 30.185 28.738 -0.136 0.000 1.444 4 Q HN 1.090 nan 8.270 nan 0.000 0.429 5 S N -0.413 115.314 115.700 0.044 0.000 2.634 5 S HA 0.925 5.397 4.470 0.002 0.000 0.296 5 S C -0.258 174.408 174.600 0.110 0.000 1.104 5 S CA -0.074 58.157 58.200 0.053 0.000 0.920 5 S CB 1.848 65.317 63.200 0.448 0.000 1.111 5 S HN 0.907 nan 8.310 nan 0.000 0.493 6 T N -1.460 113.222 114.554 0.213 0.000 2.716 6 T HA 0.835 5.186 4.350 0.002 0.000 0.286 6 T C -0.923 173.981 174.700 0.340 0.000 1.052 6 T CA -1.243 61.057 62.100 0.333 0.000 1.024 6 T CB 1.157 70.290 68.868 0.442 0.000 1.349 6 T HN 1.100 nan 8.240 nan 0.000 0.525 7 R N -0.292 120.422 120.500 0.357 0.000 2.725 7 R HA 0.794 5.135 4.340 0.002 0.000 0.277 7 R C -1.637 174.950 176.300 0.478 0.000 0.987 7 R CA -1.112 55.221 56.100 0.388 0.000 0.901 7 R CB 1.605 32.101 30.300 0.326 0.000 1.207 7 R HN 1.031 nan 8.270 nan 0.000 0.463 8 Y N -0.693 119.760 120.300 0.255 0.000 2.702 8 Y HA 0.612 5.163 4.550 0.002 0.000 0.336 8 Y C -2.382 173.729 175.900 0.351 0.000 1.203 8 Y CA -1.275 56.978 58.100 0.255 0.000 1.072 8 Y CB 1.990 40.556 38.460 0.176 0.000 1.327 8 Y HN 0.772 nan 8.280 nan 0.000 0.456 9 W N 5.156 126.288 121.300 -0.280 0.000 3.028 9 W HA 0.208 4.869 4.660 0.002 0.000 0.315 9 W C -1.486 174.984 176.519 -0.081 0.000 1.062 9 W CA -0.688 56.438 57.345 -0.364 0.000 1.226 9 W CB 1.743 31.155 29.460 -0.080 0.000 1.100 9 W HN 0.903 nan 8.180 nan 0.000 0.364 10 D N 1.620 121.948 120.400 -0.119 0.000 2.398 10 D HA 0.111 4.752 4.640 0.002 0.000 0.210 10 D C 1.241 177.601 176.300 0.099 0.000 1.094 10 D CA 0.156 54.230 54.000 0.123 0.000 0.839 10 D CB -0.307 40.639 40.800 0.242 0.000 0.963 10 D HN 0.241 nan 8.370 nan 0.000 0.506 11 c N -0.556 118.021 118.600 -0.038 0.000 4.663 11 c HA -0.247 4.325 4.570 0.002 0.000 0.272 11 c C 1.076 175.228 174.090 0.104 0.000 1.566 11 c CA -0.405 56.011 56.329 0.146 0.000 1.735 11 c CB -2.960 39.733 42.510 0.304 0.000 1.857 11 c HN 0.602 nan 8.230 nan 0.000 0.674 12 c N 1.409 120.017 118.600 0.014 0.000 2.727 12 c HA 0.326 4.897 4.570 0.002 0.000 0.401 12 c C 1.064 175.128 174.090 -0.042 0.000 1.294 12 c CA -0.002 56.315 56.329 -0.021 0.000 2.134 12 c CB 0.240 42.759 42.510 0.014 0.000 2.724 12 c HN 0.634 nan 8.230 nan 0.000 0.677 13 K N 3.646 124.003 120.400 -0.071 0.000 2.412 13 K HA 0.129 4.450 4.320 0.002 0.000 0.281 13 K C -1.977 174.654 176.600 0.052 0.000 1.027 13 K CA -0.590 55.673 56.287 -0.039 0.000 0.989 13 K CB 0.348 32.806 32.500 -0.071 0.000 0.935 13 K HN 0.455 nan 8.250 nan 0.000 0.475 14 P HA -0.059 nan 4.420 nan 0.000 0.268 14 P C 0.028 177.447 177.300 0.197 0.000 1.205 14 P CA -0.003 63.170 63.100 0.122 0.000 0.771 14 P CB 1.530 33.300 31.700 0.117 0.000 0.858 15 S N 1.648 117.475 115.700 0.212 0.000 2.399 15 S HA -0.104 4.368 4.470 0.002 0.000 0.231 15 S C 1.309 176.074 174.600 0.274 0.000 1.022 15 S CA 0.948 59.300 58.200 0.254 0.000 0.983 15 S CB -0.501 62.803 63.200 0.173 0.000 0.803 15 S HN 0.573 nan 8.310 nan 0.000 0.480 16 c N 1.555 120.274 118.600 0.199 0.000 2.551 16 c HA 0.368 4.939 4.570 0.002 0.000 0.284 16 c C 2.190 176.343 174.090 0.106 0.000 1.329 16 c CA -0.320 56.093 56.329 0.139 0.000 1.683 16 c CB -1.467 41.112 42.510 0.115 0.000 1.730 16 c HN 0.687 nan 8.230 nan 0.000 0.591 17 G N -1.076 107.811 108.800 0.144 0.000 2.985 17 G HA2 0.112 4.073 3.960 0.002 0.000 0.209 17 G HA3 0.112 4.073 3.960 0.002 0.000 0.209 17 G C 0.035 174.910 174.900 -0.042 0.000 1.165 17 G CA -0.098 45.031 45.100 0.047 0.000 0.776 17 G HN 0.545 nan 8.290 nan 0.000 0.541 18 W N 0.729 122.039 121.300 0.017 0.000 2.512 18 W HA 0.628 5.289 4.660 0.002 0.000 0.335 18 W C 0.572 177.054 176.519 -0.061 0.000 1.088 18 W CA -1.127 56.220 57.345 0.003 0.000 1.236 18 W CB 0.940 30.393 29.460 -0.012 0.000 1.307 18 W HN -0.205 nan 8.180 nan 0.000 0.567 19 R N 1.079 121.676 120.500 0.162 0.000 2.641 19 R HA 0.401 4.743 4.340 0.002 0.000 0.269 19 R C 0.943 177.274 176.300 0.052 0.000 1.074 19 R CA 0.640 56.754 56.100 0.023 0.000 1.133 19 R CB 0.214 30.521 30.300 0.011 0.000 1.029 19 R HN 0.890 nan 8.270 nan 0.000 0.488 20 G N 1.180 109.973 108.800 -0.011 0.000 2.143 20 G HA2 -0.244 3.717 3.960 0.002 0.000 0.248 20 G HA3 -0.244 3.717 3.960 0.002 0.000 0.248 20 G C 0.584 175.462 174.900 -0.037 0.000 0.991 20 G CA -0.019 45.070 45.100 -0.018 0.000 0.689 20 G HN 0.471 nan 8.290 nan 0.000 0.522 21 K N 0.192 120.569 120.400 -0.038 0.000 2.374 21 K HA 0.429 4.750 4.320 0.002 0.000 0.196 21 K C 1.173 177.706 176.600 -0.112 0.000 1.023 21 K CA 0.946 57.194 56.287 -0.067 0.000 1.103 21 K CB 0.870 33.361 32.500 -0.014 0.000 0.848 21 K HN 1.233 nan 8.250 nan 0.000 0.528 22 G N 1.730 110.469 108.800 -0.102 0.000 2.338 22 G HA2 0.158 4.119 3.960 0.002 0.000 0.295 22 G HA3 0.158 4.119 3.960 0.002 0.000 0.295 22 G C -3.102 171.728 174.900 -0.117 0.000 1.461 22 G CA -0.847 44.185 45.100 -0.113 0.000 0.817 22 G HN -0.220 nan 8.290 nan 0.000 0.556 23 P HA 0.397 nan 4.420 nan 0.000 0.247 23 P C -0.008 176.942 177.300 -0.583 0.000 1.756 23 P CA -0.020 62.997 63.100 -0.137 0.000 1.117 23 P CB 0.440 32.183 31.700 0.071 0.000 1.869 24 V N 0.654 120.263 119.914 -0.508 0.000 3.074 24 V HA 0.457 4.578 4.120 0.002 0.000 0.314 24 V C 1.421 177.288 176.094 -0.378 0.000 1.117 24 V CA -0.978 60.995 62.300 -0.545 0.000 1.014 24 V CB 1.834 33.471 31.823 -0.309 0.000 1.057 24 V HN 0.225 nan 8.190 nan 0.000 0.438 25 N N 0.797 119.345 118.700 -0.254 0.000 2.244 25 N HA -0.096 4.645 4.740 0.002 0.000 0.183 25 N C 0.321 175.725 175.510 -0.176 0.000 1.016 25 N CA 1.436 54.427 53.050 -0.099 0.000 0.866 25 N CB -0.173 38.283 38.487 -0.052 0.000 0.980 25 N HN 1.080 nan 8.380 nan 0.000 0.430 26 Q N -2.358 117.271 119.800 -0.284 0.000 2.666 26 Q HA 0.472 4.813 4.340 0.002 0.000 0.276 26 Q C -3.392 172.282 176.000 -0.543 0.000 0.952 26 Q CA -1.534 53.981 55.803 -0.479 0.000 0.850 26 Q CB 2.038 30.460 28.738 -0.527 0.000 1.512 26 Q HN -0.108 nan 8.270 nan 0.000 0.395 27 P HA 0.086 nan 4.420 nan 0.000 0.275 27 P C -0.237 176.842 177.300 -0.369 0.000 1.266 27 P CA -0.410 62.402 63.100 -0.480 0.000 0.793 27 P CB 0.585 32.042 31.700 -0.404 0.000 1.074 28 V N 1.165 121.005 119.914 -0.124 0.000 2.540 28 V HA -0.069 4.053 4.120 0.002 0.000 0.297 28 V C 0.564 176.773 176.094 0.193 0.000 1.024 28 V CA 0.351 62.647 62.300 -0.006 0.000 1.105 28 V CB -1.505 30.343 31.823 0.041 0.000 0.938 28 V HN 0.328 nan 8.190 nan 0.000 0.482 29 Y N 2.833 123.322 120.300 0.316 0.000 2.683 29 Y HA 0.105 4.656 4.550 0.002 0.000 0.340 29 Y C 1.221 177.196 175.900 0.124 0.000 1.245 29 Y CA 0.639 58.891 58.100 0.253 0.000 1.485 29 Y CB 0.491 39.044 38.460 0.155 0.000 1.328 29 Y HN 0.637 nan 8.280 nan 0.000 0.603 30 S N 0.968 116.756 115.700 0.147 0.000 2.718 30 S HA 0.684 5.155 4.470 0.002 0.000 0.300 30 S C -0.915 173.677 174.600 -0.012 0.000 1.117 30 S CA -0.663 57.547 58.200 0.017 0.000 1.002 30 S CB 1.383 64.528 63.200 -0.092 0.000 1.092 30 S HN 0.666 nan 8.310 nan 0.000 0.542 31 c N 1.380 119.975 118.600 -0.008 0.000 2.889 31 c HA 0.598 5.169 4.570 0.002 0.000 0.307 31 c C -0.395 173.723 174.090 0.047 0.000 1.251 31 c CA -0.985 55.341 56.329 -0.004 0.000 1.593 31 c CB 1.410 43.920 42.510 -0.001 0.000 2.104 31 c HN 1.055 nan 8.230 nan 0.000 0.476 32 D N 0.896 121.303 120.400 0.012 0.000 2.433 32 D HA 0.432 5.073 4.640 0.002 0.000 0.255 32 D C 0.996 177.239 176.300 -0.095 0.000 1.226 32 D CA -0.097 53.930 54.000 0.046 0.000 1.015 32 D CB 0.445 41.243 40.800 -0.003 0.000 1.091 32 D HN 0.583 nan 8.370 nan 0.000 0.527 33 A N -0.144 122.565 122.820 -0.186 0.000 2.076 33 A HA -0.199 4.122 4.320 0.002 0.000 0.220 33 A C 1.272 178.529 177.584 -0.544 0.000 1.160 33 A CA 1.101 52.786 52.037 -0.586 0.000 0.653 33 A CB -0.741 17.991 19.000 -0.446 0.000 0.801 33 A HN 0.544 nan 8.150 nan 0.000 0.455 34 N N -0.952 117.577 118.700 -0.284 0.000 2.327 34 N HA 0.235 4.976 4.740 0.002 0.000 0.231 34 N C -0.570 174.985 175.510 0.075 0.000 1.130 34 N CA -0.066 52.919 53.050 -0.110 0.000 0.845 34 N CB -0.311 38.169 38.487 -0.011 0.000 1.073 34 N HN 0.384 nan 8.380 nan 0.000 0.496 35 F N -0.333 119.597 119.950 -0.033 0.000 3.084 35 F HA -0.282 4.246 4.527 0.002 0.000 0.286 35 F C 0.184 175.950 175.800 -0.057 0.000 0.855 35 F CA 0.503 58.482 58.000 -0.034 0.000 1.091 35 F CB -2.328 36.642 39.000 -0.051 0.000 1.177 35 F HN 0.128 nan 8.300 nan 0.000 0.542 36 Q N 0.233 120.066 119.800 0.054 0.000 2.293 36 Q HA 0.509 4.850 4.340 0.002 0.000 0.261 36 Q C 0.361 176.337 176.000 -0.039 0.000 0.960 36 Q CA -1.084 54.721 55.803 0.003 0.000 0.882 36 Q CB 1.468 30.202 28.738 -0.007 0.000 1.275 36 Q HN 0.208 nan 8.270 nan 0.000 0.445 37 R N 1.653 122.100 120.500 -0.088 0.000 2.619 37 R HA 0.041 4.382 4.340 0.002 0.000 0.268 37 R C -0.199 176.045 176.300 -0.094 0.000 0.990 37 R CA 0.625 56.642 56.100 -0.140 0.000 1.092 37 R CB 0.189 30.297 30.300 -0.320 0.000 0.935 37 R HN 0.499 nan 8.270 nan 0.000 0.415 38 I N 1.735 122.247 120.570 -0.097 0.000 2.392 38 I HA 0.064 4.235 4.170 0.002 0.000 0.295 38 I C 1.071 177.083 176.117 -0.174 0.000 0.985 38 I CA -0.492 60.745 61.300 -0.105 0.000 1.221 38 I CB 1.641 39.559 38.000 -0.137 0.000 1.366 38 I HN 0.649 nan 8.210 nan 0.000 0.467 39 H N 2.202 121.134 119.070 -0.231 0.000 2.428 39 H HA -0.060 4.497 4.556 0.002 0.000 0.296 39 H C 0.244 175.331 175.328 -0.401 0.000 1.062 39 H CA 1.122 57.021 56.048 -0.249 0.000 1.350 39 H CB 0.052 29.741 29.762 -0.122 0.000 1.403 39 H HN 0.493 nan 8.280 nan 0.000 0.533 40 D N -0.550 119.716 120.400 -0.223 0.000 2.339 40 D HA -0.013 4.629 4.640 0.002 0.000 0.241 40 D C 0.031 176.111 176.300 -0.367 0.000 1.183 40 D CA -0.131 53.733 54.000 -0.226 0.000 0.859 40 D CB -0.048 40.686 40.800 -0.110 0.000 1.067 40 D HN 0.125 nan 8.370 nan 0.000 0.484 41 F N 1.480 121.351 119.950 -0.131 0.000 2.661 41 F HA 0.070 4.598 4.527 0.002 0.000 0.298 41 F C 1.650 177.212 175.800 -0.395 0.000 1.137 41 F CA 0.105 57.962 58.000 -0.238 0.000 1.454 41 F CB 0.275 39.170 39.000 -0.175 0.000 1.103 41 F HN 0.332 nan 8.300 nan 0.000 0.577 42 D N 0.283 120.598 120.400 -0.140 0.000 2.350 42 D HA 0.154 4.795 4.640 0.002 0.000 0.213 42 D C 1.002 177.117 176.300 -0.308 0.000 1.031 42 D CA 0.139 54.032 54.000 -0.178 0.000 0.861 42 D CB -0.047 40.767 40.800 0.023 0.000 0.926 42 D HN 0.069 nan 8.370 nan 0.000 0.520 43 A N 0.246 122.869 122.820 -0.328 0.000 2.555 43 A HA 0.129 4.450 4.320 0.002 0.000 0.233 43 A C 0.420 177.824 177.584 -0.299 0.000 1.060 43 A CA -0.071 51.810 52.037 -0.259 0.000 0.759 43 A CB 0.342 19.198 19.000 -0.240 0.000 0.995 43 A HN 0.024 nan 8.150 nan 0.000 0.506 44 V N 2.869 122.713 119.914 -0.118 0.000 2.614 44 V HA 0.216 4.337 4.120 0.002 0.000 0.291 44 V C 1.189 177.215 176.094 -0.114 0.000 1.049 44 V CA 0.183 62.475 62.300 -0.015 0.000 1.038 44 V CB 1.172 33.000 31.823 0.009 0.000 0.980 44 V HN 1.027 nan 8.190 nan 0.000 0.481 45 S N 3.836 119.514 115.700 -0.036 0.000 2.560 45 S HA 0.150 4.621 4.470 0.002 0.000 0.284 45 S C 1.517 175.904 174.600 -0.356 0.000 1.327 45 S CA 0.083 58.176 58.200 -0.179 0.000 1.055 45 S CB 0.978 64.150 63.200 -0.045 0.000 0.868 45 S HN 1.055 nan 8.310 nan 0.000 0.506 46 G N 2.710 111.071 108.800 -0.732 0.000 2.509 46 G HA2 -0.132 3.830 3.960 0.002 0.000 0.218 46 G HA3 -0.132 3.830 3.960 0.002 0.000 0.218 46 G C 1.131 175.784 174.900 -0.412 0.000 1.124 46 G CA 0.623 45.112 45.100 -1.018 0.000 0.776 46 G HN 0.798 nan 8.290 nan 0.000 0.547 47 c N -0.236 118.188 118.600 -0.293 0.000 2.626 47 c HA 0.315 4.886 4.570 0.002 0.000 0.266 47 c C 1.759 175.753 174.090 -0.160 0.000 1.317 47 c CA 0.122 56.352 56.329 -0.165 0.000 1.716 47 c CB -0.389 42.015 42.510 -0.177 0.000 1.819 47 c HN 0.526 nan 8.230 nan 0.000 0.578 48 E N -0.280 119.826 120.200 -0.156 0.000 2.660 48 E HA 0.293 4.644 4.350 0.002 0.000 0.216 48 E C 1.368 177.919 176.600 -0.081 0.000 0.986 48 E CA 0.736 57.071 56.400 -0.108 0.000 1.037 48 E CB 0.121 29.773 29.700 -0.081 0.000 1.041 48 E HN 0.368 nan 8.360 nan 0.000 0.480 49 G N -0.619 108.125 108.800 -0.093 0.000 2.175 49 G HA2 -0.230 3.731 3.960 0.002 0.000 0.244 49 G HA3 -0.230 3.731 3.960 0.002 0.000 0.244 49 G C 0.648 175.505 174.900 -0.071 0.000 0.982 49 G CA 0.035 45.100 45.100 -0.058 0.000 0.641 49 G HN 0.557 nan 8.290 nan 0.000 0.527 50 G N -0.017 108.704 108.800 -0.131 0.000 2.510 50 G HA2 0.662 4.623 3.960 0.002 0.000 0.280 50 G HA3 0.662 4.623 3.960 0.002 0.000 0.280 50 G C -0.745 174.037 174.900 -0.196 0.000 1.386 50 G CA -0.019 45.000 45.100 -0.135 0.000 1.047 50 G HN 0.204 nan 8.290 nan 0.000 0.527 51 P HA 0.250 nan 4.420 nan 0.000 0.275 51 P C 0.088 177.316 177.300 -0.120 0.000 1.310 51 P CA 0.229 63.305 63.100 -0.040 0.000 0.904 51 P CB 0.742 32.447 31.700 0.009 0.000 1.381 52 A N 0.503 123.122 122.820 -0.336 0.000 2.279 52 A HA 0.576 4.897 4.320 0.002 0.000 0.306 52 A C -0.590 176.714 177.584 -0.467 0.000 1.300 52 A CA -0.185 51.679 52.037 -0.287 0.000 0.925 52 A CB -0.520 18.315 19.000 -0.275 0.000 1.152 52 A HN -0.025 nan 8.150 nan 0.000 0.544 53 F N 0.780 120.669 119.950 -0.101 0.000 2.613 53 F HA 0.574 5.102 4.527 0.002 0.000 0.342 53 F C 1.081 176.836 175.800 -0.074 0.000 1.066 53 F CA -0.624 57.324 58.000 -0.087 0.000 1.002 53 F CB 1.582 40.517 39.000 -0.108 0.000 1.319 53 F HN 0.428 nan 8.300 nan 0.000 0.495 54 S N 0.402 116.195 115.700 0.155 0.000 2.548 54 S HA 0.251 4.722 4.470 0.002 0.000 0.277 54 S C -0.560 174.107 174.600 0.112 0.000 1.315 54 S CA -0.690 57.523 58.200 0.023 0.000 1.050 54 S CB -0.081 62.996 63.200 -0.205 0.000 0.918 54 S HN 0.613 nan 8.310 nan 0.000 0.497 55 c N 4.755 123.289 118.600 -0.110 0.000 2.585 55 c HA 0.425 4.996 4.570 0.002 0.000 0.406 55 c C 1.989 176.151 174.090 0.120 0.000 1.312 55 c CA -0.202 56.044 56.329 -0.138 0.000 1.924 55 c CB -0.368 41.753 42.510 -0.649 0.000 2.578 55 c HN 1.048 nan 8.230 nan 0.000 0.580 56 A N 2.343 125.355 122.820 0.320 0.000 2.070 56 A HA -0.155 4.166 4.320 0.002 0.000 0.220 56 A C 1.672 179.309 177.584 0.089 0.000 1.159 56 A CA 1.947 54.118 52.037 0.223 0.000 0.656 56 A CB -0.532 18.411 19.000 -0.096 0.000 0.800 56 A HN 0.987 nan 8.150 nan 0.000 0.453 57 D N -2.032 118.373 120.400 0.008 0.000 2.347 57 D HA -0.101 4.540 4.640 0.002 0.000 0.215 57 D C 0.456 176.845 176.300 0.149 0.000 0.976 57 D CA 0.601 54.610 54.000 0.015 0.000 0.884 57 D CB -0.397 40.390 40.800 -0.021 0.000 0.915 57 D HN 0.437 nan 8.370 nan 0.000 0.526 58 H N 0.244 119.276 119.070 -0.065 0.000 2.794 58 H HA 0.443 5.000 4.556 0.002 0.000 0.256 58 H C -0.434 174.976 175.328 0.137 0.000 1.637 58 H CA -0.737 54.978 56.048 -0.555 0.000 1.222 58 H CB -0.544 28.818 29.762 -0.667 0.000 1.545 58 H HN 0.007 nan 8.280 nan 0.000 0.518 59 S N 2.205 118.197 115.700 0.487 0.000 2.578 59 S HA 0.397 4.868 4.470 0.002 0.000 0.301 59 S C -2.379 172.469 174.600 0.413 0.000 1.091 59 S CA -1.376 57.084 58.200 0.432 0.000 1.032 59 S CB 2.294 65.587 63.200 0.155 0.000 1.064 59 S HN 0.260 nan 8.310 nan 0.000 0.508 60 P HA 0.360 nan 4.420 nan 0.000 0.275 60 P C -1.260 175.734 177.300 -0.510 0.000 1.228 60 P CA -0.380 62.388 63.100 -0.552 0.000 0.786 60 P CB 0.409 31.191 31.700 -1.530 0.000 0.927 61 W N 0.676 121.533 121.300 -0.738 0.000 3.213 61 W HA 0.699 5.360 4.660 0.002 0.000 0.318 61 W C -1.885 174.489 176.519 -0.241 0.000 1.248 61 W CA -1.202 55.929 57.345 -0.356 0.000 1.187 61 W CB 0.683 30.063 29.460 -0.133 0.000 1.403 61 W HN 0.493 nan 8.180 nan 0.000 0.556 62 A N 3.832 126.691 122.820 0.065 0.000 2.366 62 A HA 0.510 4.831 4.320 0.002 0.000 0.272 62 A C 0.407 177.874 177.584 -0.195 0.000 1.135 62 A CA -0.400 51.520 52.037 -0.193 0.000 0.804 62 A CB 0.370 19.424 19.000 0.091 0.000 1.064 62 A HN 0.725 nan 8.150 nan 0.000 0.499 63 I N 1.129 121.472 120.570 -0.379 0.000 2.385 63 I HA 0.034 4.205 4.170 0.002 0.000 0.244 63 I C 0.869 176.938 176.117 -0.080 0.000 1.089 63 I CA 1.338 62.452 61.300 -0.311 0.000 1.410 63 I CB -1.321 36.347 38.000 -0.553 0.000 1.117 63 I HN 0.932 nan 8.210 nan 0.000 0.429 64 N N -1.204 117.493 118.700 -0.005 0.000 3.243 64 N HA 0.138 4.879 4.740 0.002 0.000 0.280 64 N C -0.161 175.513 175.510 0.274 0.000 1.545 64 N CA -0.536 52.577 53.050 0.106 0.000 0.854 64 N CB 0.246 38.772 38.487 0.066 0.000 1.612 64 N HN -0.284 nan 8.380 nan 0.000 0.577 65 D N -0.899 119.635 120.400 0.224 0.000 2.309 65 D HA -0.067 4.574 4.640 0.002 0.000 0.212 65 D C 0.149 176.591 176.300 0.237 0.000 0.968 65 D CA 1.022 55.154 54.000 0.219 0.000 0.882 65 D CB -0.237 40.608 40.800 0.076 0.000 0.918 65 D HN 0.480 nan 8.370 nan 0.000 0.503 66 N N -0.325 118.548 118.700 0.288 0.000 2.220 66 N HA 0.086 4.827 4.740 0.002 0.000 0.195 66 N C 0.015 175.815 175.510 0.484 0.000 1.123 66 N CA -0.107 53.108 53.050 0.275 0.000 0.874 66 N CB 1.625 40.199 38.487 0.146 0.000 0.995 66 N HN 0.129 nan 8.380 nan 0.000 0.498 67 L N 0.342 121.862 121.223 0.495 0.000 2.455 67 L HA 0.493 4.834 4.340 0.002 0.000 0.264 67 L C -1.198 175.514 176.870 -0.262 0.000 0.968 67 L CA -0.241 54.724 54.840 0.210 0.000 0.827 67 L CB 2.360 44.423 42.059 0.007 0.000 1.317 67 L HN -0.267 nan 8.230 nan 0.000 0.407 68 S N 2.293 117.657 115.700 -0.559 0.000 2.599 68 S HA 0.756 5.228 4.470 0.002 0.000 0.287 68 S C -1.644 172.597 174.600 -0.598 0.000 1.105 68 S CA -0.391 57.279 58.200 -0.883 0.000 0.899 68 S CB 1.426 63.919 63.200 -1.178 0.000 1.100 68 S HN 0.430 nan 8.310 nan 0.000 0.482 69 Y N 0.415 120.073 120.300 -1.071 0.000 2.487 69 Y HA 0.846 5.397 4.550 0.002 0.000 0.337 69 Y C 0.790 176.081 175.900 -1.016 0.000 1.076 69 Y CA -0.963 56.482 58.100 -1.092 0.000 1.115 69 Y CB 1.691 39.211 38.460 -1.568 0.000 1.235 69 Y HN 0.926 nan 8.280 nan 0.000 0.468 70 G N 0.623 108.984 108.800 -0.732 0.000 2.570 70 G HA2 0.610 4.572 3.960 0.002 0.000 0.310 70 G HA3 0.610 4.572 3.960 0.002 0.000 0.310 70 G C -2.230 172.005 174.900 -1.109 0.000 1.266 70 G CA -0.719 43.938 45.100 -0.738 0.000 0.825 70 G HN 0.248 nan 8.290 nan 0.000 0.483 71 F N -0.423 119.517 119.950 -0.017 0.000 2.643 71 F HA 0.891 5.419 4.527 0.002 0.000 0.314 71 F C 0.380 176.232 175.800 0.087 0.000 1.096 71 F CA -0.275 57.749 58.000 0.041 0.000 0.953 71 F CB 2.549 41.588 39.000 0.064 0.000 1.345 71 F HN 0.961 nan 8.300 nan 0.000 0.468 72 A N 0.501 123.495 122.820 0.290 0.000 2.597 72 A HA 0.822 5.144 4.320 0.002 0.000 0.292 72 A C -1.877 175.801 177.584 0.157 0.000 1.057 72 A CA -0.549 51.642 52.037 0.257 0.000 0.674 72 A CB 0.826 19.974 19.000 0.246 0.000 1.278 72 A HN 1.314 nan 8.150 nan 0.000 0.416 73 A N 0.985 123.867 122.820 0.103 0.000 2.289 73 A HA 0.735 5.056 4.320 0.002 0.000 0.298 73 A C 0.461 177.866 177.584 -0.299 0.000 1.208 73 A CA 0.434 52.431 52.037 -0.066 0.000 0.845 73 A CB -0.204 18.679 19.000 -0.195 0.000 1.125 73 A HN 1.996 nan 8.150 nan 0.000 0.517 74 T N -0.903 113.333 114.554 -0.530 0.000 2.932 74 T HA 0.811 5.162 4.350 0.002 0.000 0.289 74 T C -0.469 173.488 174.700 -1.238 0.000 1.039 74 T CA -0.200 61.255 62.100 -1.075 0.000 1.024 74 T CB 1.890 69.847 68.868 -1.518 0.000 1.090 74 T HN 1.788 nan 8.240 nan 0.000 0.496 75 A N 2.626 124.744 122.820 -1.170 0.000 2.476 75 A HA 0.665 4.987 4.320 0.002 0.000 0.280 75 A C -0.951 176.221 177.584 -0.686 0.000 1.081 75 A CA -0.831 50.665 52.037 -0.901 0.000 0.753 75 A CB 0.723 19.497 19.000 -0.376 0.000 1.248 75 A HN 0.876 nan 8.150 nan 0.000 0.424 76 L N 1.471 122.345 121.223 -0.583 0.000 2.329 76 L HA 0.470 4.812 4.340 0.002 0.000 0.279 76 L C 0.789 177.714 176.870 0.091 0.000 1.014 76 L CA -0.881 53.880 54.840 -0.132 0.000 0.814 76 L CB 2.027 44.095 42.059 0.014 0.000 1.257 76 L HN 0.664 nan 8.230 nan 0.000 0.424 77 S N 1.629 117.389 115.700 0.101 0.000 2.673 77 S HA 0.091 4.563 4.470 0.002 0.000 0.308 77 S C 1.185 175.863 174.600 0.130 0.000 1.246 77 S CA 1.066 59.331 58.200 0.107 0.000 1.077 77 S CB 0.019 63.279 63.200 0.100 0.000 0.814 77 S HN 1.048 nan 8.310 nan 0.000 0.503 78 G N 3.468 112.338 108.800 0.116 0.000 2.200 78 G HA2 -0.266 3.695 3.960 0.002 0.000 0.267 78 G HA3 -0.266 3.695 3.960 0.002 0.000 0.267 78 G C 0.052 175.031 174.900 0.132 0.000 0.993 78 G CA 0.770 45.934 45.100 0.107 0.000 0.701 78 G HN 0.691 nan 8.290 nan 0.000 0.524 79 Q N -0.651 119.276 119.800 0.211 0.000 2.252 79 Q HA 0.700 5.041 4.340 0.002 0.000 0.256 79 Q C 0.556 176.664 176.000 0.179 0.000 1.020 79 Q CA -0.093 55.847 55.803 0.229 0.000 0.913 79 Q CB 1.537 30.496 28.738 0.369 0.000 1.286 79 Q HN 0.465 nan 8.270 nan 0.000 0.480 80 T N -3.690 110.800 114.554 -0.106 0.000 2.910 80 T HA 0.236 4.587 4.350 0.002 0.000 0.287 80 T C 0.708 174.649 174.700 -1.265 0.000 1.050 80 T CA -0.699 61.137 62.100 -0.439 0.000 1.011 80 T CB 1.475 70.182 68.868 -0.268 0.000 1.195 80 T HN 0.704 nan 8.240 nan 0.000 0.540 81 E N 0.104 119.539 120.200 -1.275 0.000 2.160 81 E HA -0.134 4.217 4.350 0.002 0.000 0.195 81 E C 2.389 178.407 176.600 -0.969 0.000 0.991 81 E CA 1.681 57.170 56.400 -1.518 0.000 0.810 81 E CB -0.373 28.949 29.700 -0.630 0.000 0.742 81 E HN 0.877 nan 8.360 nan 0.000 0.466 82 E N 0.050 119.921 120.200 -0.548 0.000 2.265 82 E HA -0.169 4.183 4.350 0.002 0.000 0.196 82 E C 1.783 178.244 176.600 -0.232 0.000 0.996 82 E CA 1.446 57.663 56.400 -0.305 0.000 0.832 82 E CB -0.717 28.868 29.700 -0.192 0.000 0.756 82 E HN 0.432 nan 8.360 nan 0.000 0.491 83 S N -1.577 113.967 115.700 -0.261 0.000 2.524 83 S HA 0.128 4.600 4.470 0.002 0.000 0.216 83 S C 1.657 176.342 174.600 0.141 0.000 0.987 83 S CA 0.597 58.777 58.200 -0.033 0.000 0.909 83 S CB -0.570 62.661 63.200 0.053 0.000 0.781 83 S HN 0.938 nan 8.310 nan 0.000 0.521 84 W N -0.541 120.801 121.300 0.070 0.000 2.773 84 W HA 0.577 5.238 4.660 0.002 0.000 0.297 84 W C -0.168 176.401 176.519 0.083 0.000 1.050 84 W CA -1.744 55.678 57.345 0.128 0.000 1.467 84 W CB -0.617 28.905 29.460 0.104 0.000 0.977 84 W HN 0.018 nan 8.180 nan 0.000 0.573 85 c N 2.989 121.687 118.600 0.162 0.000 2.592 85 c HA 0.108 4.679 4.570 0.002 0.000 0.408 85 c C 1.631 175.776 174.090 0.092 0.000 1.436 85 c CA 1.140 57.566 56.329 0.162 0.000 1.595 85 c CB -1.606 40.904 42.510 -0.001 0.000 2.487 85 c HN 0.728 nan 8.230 nan 0.000 0.610 86 c N 2.161 120.830 118.600 0.114 0.000 4.784 86 c HA -0.188 4.383 4.570 0.002 0.000 0.261 86 c C 1.149 175.236 174.090 -0.005 0.000 1.492 86 c CA 0.462 56.813 56.329 0.038 0.000 1.622 86 c CB -2.760 39.728 42.510 -0.037 0.000 1.855 86 c HN 1.159 nan 8.230 nan 0.000 0.662 87 A N -0.865 121.974 122.820 0.032 0.000 2.322 87 A HA 0.586 4.907 4.320 0.002 0.000 0.269 87 A C 0.245 177.696 177.584 -0.221 0.000 1.094 87 A CA 0.369 52.316 52.037 -0.151 0.000 0.807 87 A CB 0.342 19.257 19.000 -0.142 0.000 1.047 87 A HN 0.843 nan 8.150 nan 0.000 0.487 88 c N 0.359 118.673 118.600 -0.477 0.000 2.435 88 c HA 0.765 5.336 4.570 0.002 0.000 0.333 88 c C -1.012 172.671 174.090 -0.679 0.000 1.202 88 c CA -0.324 55.766 56.329 -0.398 0.000 1.830 88 c CB -0.020 42.306 42.510 -0.307 0.000 2.326 88 c HN 0.719 nan 8.230 nan 0.000 0.507 89 Y N 0.591 120.826 120.300 -0.109 0.000 2.421 89 Y HA 0.568 5.120 4.550 0.003 0.000 0.339 89 Y C 0.233 176.010 175.900 -0.205 0.000 0.996 89 Y CA -0.573 57.471 58.100 -0.094 0.000 1.046 89 Y CB 1.151 39.575 38.460 -0.060 0.000 1.226 89 Y HN 0.773 nan 8.280 nan 0.000 0.445 90 A N 4.992 127.808 122.820 -0.007 0.000 2.302 90 A HA 0.701 5.023 4.320 0.002 0.000 0.295 90 A C -0.797 176.716 177.584 -0.118 0.000 1.235 90 A CA -0.476 51.513 52.037 -0.080 0.000 0.876 90 A CB -0.163 18.818 19.000 -0.033 0.000 1.133 90 A HN 0.758 nan 8.150 nan 0.000 0.533 91 L N 2.250 123.281 121.223 -0.320 0.000 2.317 91 L HA 0.550 4.891 4.340 0.002 0.000 0.281 91 L C -0.110 176.500 176.870 -0.433 0.000 1.024 91 L CA -0.448 54.085 54.840 -0.512 0.000 0.810 91 L CB 1.891 43.273 42.059 -1.129 0.000 1.240 91 L HN 0.569 nan 8.230 nan 0.000 0.427 92 T N 2.436 116.839 114.554 -0.251 0.000 2.833 92 T HA 0.456 4.807 4.350 0.002 0.000 0.297 92 T C -0.245 174.409 174.700 -0.076 0.000 1.015 92 T CA -0.381 61.630 62.100 -0.148 0.000 0.963 92 T CB 0.277 69.144 68.868 -0.002 0.000 0.955 92 T HN 0.121 nan 8.240 nan 0.000 0.449 93 F N 2.395 122.460 119.950 0.191 0.000 2.572 93 F HA 0.199 4.727 4.527 0.002 0.000 0.370 93 F C 2.054 177.921 175.800 0.111 0.000 1.103 93 F CA -0.176 57.939 58.000 0.192 0.000 1.286 93 F CB 0.658 39.739 39.000 0.136 0.000 1.105 93 F HN 0.558 nan 8.300 nan 0.000 0.583 94 T N -2.278 112.443 114.554 0.278 0.000 3.085 94 T HA 0.292 4.643 4.350 0.002 0.000 0.264 94 T C 0.043 174.800 174.700 0.096 0.000 1.019 94 T CA 0.188 62.372 62.100 0.140 0.000 0.910 94 T CB -0.243 68.679 68.868 0.090 0.000 1.059 94 T HN 0.567 nan 8.240 nan 0.000 0.542 95 S N -0.798 114.969 115.700 0.112 0.000 2.588 95 S HA 0.770 5.241 4.470 0.002 0.000 0.269 95 S C 0.083 174.667 174.600 -0.027 0.000 1.157 95 S CA -0.276 57.944 58.200 0.032 0.000 0.824 95 S CB 1.340 64.555 63.200 0.025 0.000 1.126 95 S HN 1.557 nan 8.310 nan 0.000 0.464 96 G N 1.475 110.226 108.800 -0.080 0.000 2.728 96 G HA2 -0.026 3.936 3.960 0.002 0.000 0.294 96 G HA3 -0.026 3.936 3.960 0.002 0.000 0.294 96 G C -1.857 172.924 174.900 -0.199 0.000 1.342 96 G CA -0.189 44.811 45.100 -0.167 0.000 0.866 96 G HN 0.840 nan 8.290 nan 0.000 0.534 97 P HA -0.003 nan 4.420 nan 0.000 0.226 97 P C 1.553 178.665 177.300 -0.314 0.000 1.153 97 P CA 2.126 65.066 63.100 -0.267 0.000 0.777 97 P CB -0.156 31.370 31.700 -0.291 0.000 0.794 98 V N -4.180 115.498 119.914 -0.393 0.000 3.542 98 V HA 0.527 4.649 4.120 0.002 0.000 0.296 98 V C 1.007 177.029 176.094 -0.120 0.000 1.364 98 V CA -0.522 61.545 62.300 -0.388 0.000 1.118 98 V CB -1.218 30.219 31.823 -0.644 0.000 0.972 98 V HN 0.028 nan 8.190 nan 0.000 0.430 99 A N 1.126 123.909 122.820 -0.062 0.000 2.584 99 A HA 0.426 4.747 4.320 0.002 0.000 0.239 99 A C 1.721 179.334 177.584 0.049 0.000 1.043 99 A CA 1.163 53.234 52.037 0.057 0.000 0.756 99 A CB -0.871 18.139 19.000 0.017 0.000 0.963 99 A HN 2.030 nan 8.150 nan 0.000 0.511 100 G N 1.936 110.800 108.800 0.106 0.000 2.258 100 G HA2 -0.213 3.748 3.960 0.002 0.000 0.233 100 G HA3 -0.213 3.748 3.960 0.002 0.000 0.233 100 G C 0.409 175.366 174.900 0.095 0.000 1.006 100 G CA 0.495 45.638 45.100 0.071 0.000 0.620 100 G HN 0.850 nan 8.290 nan 0.000 0.511 101 K N 0.987 121.473 120.400 0.143 0.000 2.126 101 K HA 0.565 4.886 4.320 0.002 0.000 0.257 101 K C -0.232 176.567 176.600 0.331 0.000 1.007 101 K CA 0.252 56.666 56.287 0.212 0.000 0.928 101 K CB 0.870 33.392 32.500 0.037 0.000 1.013 101 K HN 0.140 nan 8.250 nan 0.000 0.473 102 T N 1.901 116.676 114.554 0.370 0.000 2.885 102 T HA 0.484 4.835 4.350 0.002 0.000 0.285 102 T C -0.727 174.123 174.700 0.250 0.000 1.019 102 T CA -0.705 61.509 62.100 0.189 0.000 1.010 102 T CB 1.066 69.992 68.868 0.096 0.000 1.022 102 T HN 0.489 nan 8.240 nan 0.000 0.466 103 M N 3.133 122.736 119.600 0.005 0.000 2.149 103 M HA 0.430 4.911 4.480 0.002 0.000 0.273 103 M C -1.775 174.419 176.300 -0.177 0.000 0.972 103 M CA -0.665 54.603 55.300 -0.052 0.000 0.984 103 M CB 1.132 33.785 32.600 0.089 0.000 1.699 103 M HN 0.331 nan 8.290 nan 0.000 0.462 104 V N 5.862 125.695 119.914 -0.135 0.000 2.408 104 V HA 0.366 4.487 4.120 0.002 0.000 0.267 104 V C -0.035 175.854 176.094 -0.342 0.000 1.047 104 V CA -0.464 61.700 62.300 -0.227 0.000 0.937 104 V CB 0.845 32.505 31.823 -0.272 0.000 0.999 104 V HN 0.639 nan 8.190 nan 0.000 0.472 105 V N 3.108 122.848 119.914 -0.291 0.000 2.815 105 V HA 0.697 4.818 4.120 0.002 0.000 0.314 105 V C -0.513 175.489 176.094 -0.153 0.000 1.064 105 V CA -0.814 61.316 62.300 -0.283 0.000 0.952 105 V CB 1.790 33.510 31.823 -0.171 0.000 1.020 105 V HN 0.861 nan 8.190 nan 0.000 0.439 106 Q N 2.077 121.771 119.800 -0.177 0.000 2.316 106 Q HA 0.505 4.846 4.340 0.002 0.000 0.264 106 Q C -0.658 175.448 176.000 0.177 0.000 0.987 106 Q CA -0.453 55.353 55.803 0.006 0.000 0.852 106 Q CB 1.901 30.635 28.738 -0.006 0.000 1.287 106 Q HN 0.929 nan 8.270 nan 0.000 0.448 107 S N 2.660 118.507 115.700 0.245 0.000 2.455 107 S HA 0.083 4.554 4.470 0.002 0.000 0.278 107 S C 0.722 175.456 174.600 0.223 0.000 1.216 107 S CA 0.062 58.396 58.200 0.223 0.000 1.055 107 S CB 0.771 64.121 63.200 0.251 0.000 0.939 107 S HN 0.807 nan 8.310 nan 0.000 0.494 108 T N -0.710 113.970 114.554 0.209 0.000 2.985 108 T HA 0.311 4.662 4.350 0.002 0.000 0.254 108 T C 0.643 175.449 174.700 0.178 0.000 1.021 108 T CA -0.137 62.067 62.100 0.173 0.000 0.957 108 T CB 0.290 69.237 68.868 0.131 0.000 1.047 108 T HN 0.418 nan 8.240 nan 0.000 0.511 109 S N -0.324 115.488 115.700 0.187 0.000 2.705 109 S HA 0.639 5.110 4.470 0.002 0.000 0.280 109 S C -1.566 173.145 174.600 0.185 0.000 1.174 109 S CA -0.520 57.793 58.200 0.189 0.000 0.823 109 S CB 1.741 65.046 63.200 0.175 0.000 1.162 109 S HN 0.248 nan 8.310 nan 0.000 0.487 110 T N 1.546 116.211 114.554 0.186 0.000 2.792 110 T HA 0.637 4.988 4.350 0.002 0.000 0.280 110 T C 0.230 174.946 174.700 0.026 0.000 0.990 110 T CA -0.333 61.880 62.100 0.187 0.000 0.960 110 T CB 1.141 70.237 68.868 0.380 0.000 0.939 110 T HN 0.768 nan 8.240 nan 0.000 0.439 111 G N 0.827 109.558 108.800 -0.115 0.000 2.476 111 G HA2 0.493 4.454 3.960 0.002 0.000 0.269 111 G HA3 0.493 4.454 3.960 0.002 0.000 0.269 111 G C 0.632 175.483 174.900 -0.082 0.000 1.195 111 G CA -0.770 44.243 45.100 -0.145 0.000 0.843 111 G HN 0.853 nan 8.290 nan 0.000 0.545 112 G N 0.169 108.920 108.800 -0.082 0.000 3.741 112 G HA2 0.372 4.333 3.960 0.002 0.000 0.263 112 G HA3 0.372 4.333 3.960 0.002 0.000 0.263 112 G C -0.480 174.364 174.900 -0.092 0.000 1.175 112 G CA -0.165 44.907 45.100 -0.048 0.000 1.642 112 G HN 0.481 nan 8.290 nan 0.000 0.644 113 D N 0.485 120.814 120.400 -0.118 0.000 2.649 113 D HA 0.531 5.172 4.640 0.002 0.000 0.249 113 D C -0.299 175.959 176.300 -0.068 0.000 1.112 113 D CA -0.360 53.560 54.000 -0.134 0.000 0.850 113 D CB 1.873 42.528 40.800 -0.242 0.000 1.399 113 D HN 0.006 nan 8.370 nan 0.000 0.503 114 L N 1.358 122.557 121.223 -0.039 0.000 2.319 114 L HA 0.635 4.976 4.340 0.002 0.000 0.267 114 L C 1.333 178.204 176.870 0.003 0.000 1.011 114 L CA -1.013 53.825 54.840 -0.002 0.000 0.818 114 L CB 1.988 44.053 42.059 0.009 0.000 1.316 114 L HN 0.682 nan 8.230 nan 0.000 0.432 115 G N 1.071 109.885 108.800 0.024 0.000 2.249 115 G HA2 -0.243 3.719 3.960 0.002 0.000 0.273 115 G HA3 -0.243 3.719 3.960 0.002 0.000 0.273 115 G C -0.022 174.896 174.900 0.029 0.000 1.036 115 G CA 0.745 45.862 45.100 0.028 0.000 0.824 115 G HN 0.803 nan 8.290 nan 0.000 0.504 116 S N -1.204 114.513 115.700 0.030 0.000 2.588 116 S HA 0.628 5.100 4.470 0.002 0.000 0.269 116 S C -1.068 173.558 174.600 0.044 0.000 1.157 116 S CA -0.676 57.550 58.200 0.043 0.000 0.824 116 S CB 1.230 64.456 63.200 0.043 0.000 1.126 116 S HN 0.228 nan 8.310 nan 0.000 0.464 117 N N 2.613 121.362 118.700 0.081 0.000 2.589 117 N HA 0.317 5.058 4.740 0.002 0.000 0.232 117 N C -1.386 174.167 175.510 0.073 0.000 1.015 117 N CA -0.132 52.971 53.050 0.089 0.000 0.931 117 N CB 0.584 39.246 38.487 0.291 0.000 1.150 117 N HN 0.702 nan 8.380 nan 0.000 0.512 118 H N 1.125 120.114 119.070 -0.135 0.000 2.529 118 H HA 0.433 4.990 4.556 0.002 0.000 0.348 118 H C -1.325 173.869 175.328 -0.223 0.000 1.079 118 H CA -0.555 55.455 56.048 -0.064 0.000 1.198 118 H CB 0.696 30.396 29.762 -0.103 0.000 1.521 118 H HN 0.212 nan 8.280 nan 0.000 0.514 119 F N 3.112 122.894 119.950 -0.281 0.000 2.445 119 F HA 0.173 4.701 4.527 0.002 0.000 0.348 119 F C -0.237 175.515 175.800 -0.080 0.000 1.125 119 F CA -0.898 56.986 58.000 -0.194 0.000 0.983 119 F CB 1.321 40.149 39.000 -0.287 0.000 1.198 119 F HN 0.527 nan 8.300 nan 0.000 0.436 120 D N 5.150 125.637 120.400 0.146 0.000 2.441 120 D HA 0.241 4.882 4.640 0.002 0.000 0.221 120 D C -0.213 176.272 176.300 0.309 0.000 1.156 120 D CA -0.117 54.008 54.000 0.208 0.000 0.896 120 D CB 0.499 41.290 40.800 -0.015 0.000 1.028 120 D HN 0.395 nan 8.370 nan 0.000 0.509 121 L N 3.361 124.776 121.223 0.321 0.000 2.499 121 L HA 0.104 4.445 4.340 0.002 0.000 0.273 121 L C 1.068 178.157 176.870 0.366 0.000 1.195 121 L CA 0.053 55.062 54.840 0.282 0.000 0.882 121 L CB 0.231 42.395 42.059 0.175 0.000 1.133 121 L HN 0.220 nan 8.230 nan 0.000 0.483 122 N N 5.487 124.372 118.700 0.308 0.000 2.416 122 N HA 0.307 5.049 4.740 0.002 0.000 0.265 122 N C -0.747 174.968 175.510 0.342 0.000 1.195 122 N CA -0.040 53.156 53.050 0.244 0.000 0.943 122 N CB 0.708 39.335 38.487 0.233 0.000 1.115 122 N HN 0.413 nan 8.380 nan 0.000 0.481 123 I N 3.613 124.431 120.570 0.412 0.000 2.529 123 I HA 0.236 4.408 4.170 0.002 0.000 0.284 123 I C -2.536 173.796 176.117 0.358 0.000 1.088 123 I CA -2.194 59.310 61.300 0.341 0.000 1.062 123 I CB 2.338 40.493 38.000 0.259 0.000 1.218 123 I HN 0.149 nan 8.210 nan 0.000 0.442 124 P HA 0.058 nan 4.420 nan 0.000 0.258 124 P C 0.908 178.362 177.300 0.257 0.000 1.187 124 P CA 0.922 63.890 63.100 -0.220 0.000 0.767 124 P CB 0.460 31.863 31.700 -0.495 0.000 0.770 125 G N 3.055 112.116 108.800 0.436 0.000 2.175 125 G HA2 -0.225 3.736 3.960 0.002 0.000 0.244 125 G HA3 -0.225 3.736 3.960 0.002 0.000 0.244 125 G C 1.092 176.227 174.900 0.391 0.000 0.982 125 G CA 0.007 45.460 45.100 0.589 0.000 0.641 125 G HN 0.706 nan 8.290 nan 0.000 0.527 126 G N -0.118 108.887 108.800 0.341 0.000 2.813 126 G HA2 0.571 4.532 3.960 0.002 0.000 0.209 126 G HA3 0.571 4.532 3.960 0.002 0.000 0.209 126 G C 1.054 176.128 174.900 0.290 0.000 1.150 126 G CA 1.345 46.626 45.100 0.301 0.000 0.785 126 G HN 2.025 nan 8.290 nan 0.000 0.535 127 G N -1.498 107.469 108.800 0.279 0.000 3.101 127 G HA2 0.031 3.992 3.960 0.002 0.000 0.672 127 G HA3 0.031 3.992 3.960 0.002 0.000 0.672 127 G C 0.348 175.359 174.900 0.185 0.000 1.331 127 G CA -0.179 45.043 45.100 0.203 0.000 0.925 127 G HN 0.470 nan 8.290 nan 0.000 0.596 128 V N 2.793 122.769 119.914 0.103 0.000 2.407 128 V HA 0.323 4.444 4.120 0.002 0.000 0.248 128 V C 2.403 178.516 176.094 0.032 0.000 1.055 128 V CA 3.837 66.197 62.300 0.100 0.000 1.049 128 V CB -0.770 31.083 31.823 0.050 0.000 0.662 128 V HN 2.936 nan 8.190 nan 0.000 0.455 129 G N -1.173 107.476 108.800 -0.250 0.000 2.498 129 G HA2 -0.306 3.655 3.960 0.002 0.000 0.245 129 G HA3 -0.306 3.655 3.960 0.002 0.000 0.245 129 G C 0.572 175.150 174.900 -0.536 0.000 1.204 129 G CA 0.231 45.002 45.100 -0.548 0.000 0.933 129 G HN 0.391 nan 8.290 nan 0.000 0.574 130 L N -0.316 120.699 121.223 -0.348 0.000 1.989 130 L HA 0.183 4.524 4.340 0.002 0.000 0.211 130 L C 1.472 178.022 176.870 -0.534 0.000 1.071 130 L CA 1.605 56.160 54.840 -0.476 0.000 0.749 130 L CB -0.354 41.227 42.059 -0.796 0.000 0.890 130 L HN 0.398 nan 8.230 nan 0.000 0.431 131 F N -1.363 118.594 119.950 0.010 0.000 2.509 131 F HA 0.306 4.835 4.527 0.003 0.000 0.334 131 F C -0.087 175.722 175.800 0.014 0.000 1.060 131 F CA -0.903 57.106 58.000 0.015 0.000 0.997 131 F CB 0.989 40.005 39.000 0.028 0.000 1.271 131 F HN -0.193 nan 8.300 nan 0.000 0.488 132 D N -0.034 120.497 120.400 0.220 0.000 2.330 132 D HA 0.262 4.903 4.640 0.002 0.000 0.249 132 D C 0.378 176.732 176.300 0.090 0.000 1.306 132 D CA -0.322 53.748 54.000 0.117 0.000 0.956 132 D CB 0.993 41.827 40.800 0.057 0.000 1.261 132 D HN 0.605 nan 8.370 nan 0.000 0.544 133 G N 1.048 109.909 108.800 0.102 0.000 2.939 133 G HA2 -0.038 3.923 3.960 0.002 0.000 0.210 133 G HA3 -0.038 3.923 3.960 0.002 0.000 0.210 133 G C 1.450 176.393 174.900 0.071 0.000 1.160 133 G CA 0.211 45.383 45.100 0.121 0.000 0.770 133 G HN 0.590 nan 8.290 nan 0.000 0.543 134 c N 0.379 118.934 118.600 -0.074 0.000 2.435 134 c HA 0.008 4.579 4.570 0.002 0.000 0.279 134 c C 3.102 176.805 174.090 -0.645 0.000 1.321 134 c CA 1.356 57.407 56.329 -0.463 0.000 1.752 134 c CB -0.780 41.595 42.510 -0.224 0.000 1.959 134 c HN 0.406 nan 8.230 nan 0.000 0.500 135 T N 1.749 116.138 114.554 -0.275 0.000 2.708 135 T HA -0.098 4.253 4.350 0.002 0.000 0.266 135 T C -0.311 174.269 174.700 -0.200 0.000 1.037 135 T CA 1.845 63.826 62.100 -0.198 0.000 1.146 135 T CB -1.197 67.626 68.868 -0.075 0.000 0.865 135 T HN 0.412 nan 8.240 nan 0.000 0.435 136 P HA -0.032 nan 4.420 nan 0.000 0.217 136 P C 1.654 178.858 177.300 -0.159 0.000 1.151 136 P CA 0.939 64.017 63.100 -0.037 0.000 0.828 136 P CB -0.024 31.741 31.700 0.108 0.000 0.788 137 Q N -0.926 118.628 119.800 -0.409 0.000 2.050 137 Q HA -0.139 4.202 4.340 0.002 0.000 0.202 137 Q C 0.493 176.166 176.000 -0.545 0.000 0.980 137 Q CA 1.561 56.806 55.803 -0.929 0.000 0.840 137 Q CB -0.015 27.947 28.738 -1.294 0.000 0.898 137 Q HN 0.346 nan 8.270 nan 0.000 0.424 138 F N -4.669 115.145 119.950 -0.226 0.000 2.895 138 F HA 0.550 5.078 4.527 0.002 0.000 0.334 138 F C 0.411 176.162 175.800 -0.082 0.000 1.252 138 F CA -0.072 57.840 58.000 -0.148 0.000 1.056 138 F CB 0.383 39.308 39.000 -0.124 0.000 1.311 138 F HN 0.072 nan 8.300 nan 0.000 0.506 139 G N -0.347 108.403 108.800 -0.085 0.000 2.195 139 G HA2 0.309 4.270 3.960 0.002 0.000 0.224 139 G HA3 0.309 4.270 3.960 0.002 0.000 0.224 139 G C 0.968 175.853 174.900 -0.025 0.000 0.990 139 G CA 0.157 45.255 45.100 -0.003 0.000 0.639 139 G HN 1.994 nan 8.290 nan 0.000 0.514 140 G N -1.311 107.391 108.800 -0.163 0.000 2.663 140 G HA2 0.236 4.197 3.960 0.002 0.000 0.686 140 G HA3 0.236 4.197 3.960 0.002 0.000 0.686 140 G C -0.521 174.437 174.900 0.097 0.000 1.288 140 G CA -0.258 44.780 45.100 -0.103 0.000 0.836 140 G HN 1.194 nan 8.290 nan 0.000 0.584 141 L N 1.737 122.975 121.223 0.025 0.000 2.334 141 L HA 0.645 4.987 4.340 0.002 0.000 0.273 141 L C -1.149 175.685 176.870 -0.059 0.000 1.013 141 L CA -1.833 52.942 54.840 -0.109 0.000 0.816 141 L CB 2.006 43.949 42.059 -0.194 0.000 1.278 141 L HN 0.674 nan 8.230 nan 0.000 0.431 142 P HA 0.518 nan 4.420 nan 0.000 0.277 142 P C -0.283 177.096 177.300 0.130 0.000 1.271 142 P CA -0.035 63.106 63.100 0.068 0.000 0.795 142 P CB 1.207 32.980 31.700 0.122 0.000 1.101 143 G N -1.321 107.561 108.800 0.137 0.000 2.570 143 G HA2 0.335 4.297 3.960 0.002 0.000 0.686 143 G HA3 0.335 4.297 3.960 0.002 0.000 0.686 143 G C -0.562 174.412 174.900 0.124 0.000 1.257 143 G CA -0.377 44.818 45.100 0.158 0.000 0.846 143 G HN 0.607 nan 8.290 nan 0.000 0.627 144 A N 0.434 123.334 122.820 0.132 0.000 2.425 144 A HA 0.648 4.969 4.320 0.002 0.000 0.242 144 A C 1.664 179.308 177.584 0.100 0.000 1.077 144 A CA 1.197 53.306 52.037 0.120 0.000 0.781 144 A CB 0.339 19.424 19.000 0.142 0.000 1.020 144 A HN 1.474 nan 8.150 nan 0.000 0.494 145 R N 0.081 120.619 120.500 0.063 0.000 2.096 145 R HA -0.155 4.186 4.340 0.002 0.000 0.240 145 R C -0.579 175.607 176.300 -0.190 0.000 1.139 145 R CA 1.617 57.673 56.100 -0.072 0.000 0.952 145 R CB -0.253 29.986 30.300 -0.101 0.000 0.854 145 R HN 0.722 nan 8.270 nan 0.000 0.436 146 Y N -1.154 119.206 120.300 0.099 0.000 2.331 146 Y HA 0.385 4.936 4.550 0.002 0.000 0.338 146 Y C 1.000 176.978 175.900 0.129 0.000 0.976 146 Y CA 0.170 58.337 58.100 0.112 0.000 1.137 146 Y CB 2.149 40.655 38.460 0.078 0.000 1.172 146 Y HN 0.379 nan 8.280 nan 0.000 0.478 147 G N 1.301 110.264 108.800 0.271 0.000 2.284 147 G HA2 -0.005 3.957 3.960 0.002 0.000 0.216 147 G HA3 -0.005 3.957 3.960 0.002 0.000 0.216 147 G C 0.736 175.769 174.900 0.221 0.000 1.009 147 G CA -0.079 45.161 45.100 0.234 0.000 0.625 147 G HN 1.637 nan 8.290 nan 0.000 0.501 148 G N 0.617 109.542 108.800 0.209 0.000 2.552 148 G HA2 -0.007 3.955 3.960 0.002 0.000 0.265 148 G HA3 -0.007 3.955 3.960 0.002 0.000 0.265 148 G C 0.647 175.688 174.900 0.234 0.000 1.234 148 G CA 1.130 46.365 45.100 0.226 0.000 0.944 148 G HN 2.111 nan 8.290 nan 0.000 0.568 149 I N -1.163 119.582 120.570 0.292 0.000 3.060 149 I HA 0.549 4.720 4.170 0.002 0.000 0.285 149 I C 1.413 177.711 176.117 0.302 0.000 1.190 149 I CA 0.595 62.067 61.300 0.287 0.000 1.363 149 I CB 1.286 39.483 38.000 0.330 0.000 1.396 149 I HN 1.005 nan 8.210 nan 0.000 0.607 150 S N 0.788 116.645 115.700 0.261 0.000 2.559 150 S HA 0.318 4.790 4.470 0.002 0.000 0.226 150 S C 0.418 175.210 174.600 0.319 0.000 1.030 150 S CA -0.339 58.025 58.200 0.274 0.000 0.956 150 S CB -0.017 63.285 63.200 0.170 0.000 0.900 150 S HN 0.698 nan 8.310 nan 0.000 0.510 151 S N 0.928 116.707 115.700 0.132 0.000 2.548 151 S HA 0.507 4.978 4.470 0.002 0.000 0.286 151 S C 0.329 174.432 174.600 -0.829 0.000 1.098 151 S CA -0.904 57.152 58.200 -0.241 0.000 0.930 151 S CB 2.309 65.426 63.200 -0.139 0.000 1.070 151 S HN 0.298 nan 8.310 nan 0.000 0.480 152 R N 1.250 120.842 120.500 -1.514 0.000 2.105 152 R HA -0.134 4.207 4.340 0.002 0.000 0.239 152 R C 2.129 178.086 176.300 -0.572 0.000 1.135 152 R CA 1.335 56.622 56.100 -1.355 0.000 0.967 152 R CB -0.132 29.629 30.300 -0.898 0.000 0.861 152 R HN 0.693 nan 8.270 nan 0.000 0.442 153 Q N 1.073 120.641 119.800 -0.388 0.000 2.152 153 Q HA -0.227 4.114 4.340 0.002 0.000 0.206 153 Q C 1.327 177.223 176.000 -0.174 0.000 0.985 153 Q CA 1.848 57.520 55.803 -0.219 0.000 0.863 153 Q CB -0.016 28.635 28.738 -0.145 0.000 0.904 153 Q HN 0.525 nan 8.270 nan 0.000 0.422 154 E N -0.728 119.372 120.200 -0.167 0.000 2.267 154 E HA -0.170 4.181 4.350 0.002 0.000 0.197 154 E C 2.100 178.638 176.600 -0.103 0.000 0.998 154 E CA 0.977 57.348 56.400 -0.048 0.000 0.830 154 E CB -0.116 29.612 29.700 0.048 0.000 0.751 154 E HN 0.446 nan 8.360 nan 0.000 0.491 155 c N 1.335 119.711 118.600 -0.373 0.000 2.419 155 c HA -0.095 4.477 4.570 0.002 0.000 0.281 155 c C 1.917 175.824 174.090 -0.306 0.000 1.336 155 c CA 0.132 56.017 56.329 -0.740 0.000 1.770 155 c CB -0.724 41.430 42.510 -0.594 0.000 1.929 155 c HN 0.423 nan 8.230 nan 0.000 0.509 156 D N 1.370 121.682 120.400 -0.147 0.000 2.271 156 D HA -0.112 4.530 4.640 0.002 0.000 0.207 156 D C 2.144 178.455 176.300 0.019 0.000 0.983 156 D CA 1.947 55.909 54.000 -0.062 0.000 0.878 156 D CB -0.279 40.487 40.800 -0.056 0.000 0.920 156 D HN 0.679 nan 8.370 nan 0.000 0.479 157 S N -0.920 114.851 115.700 0.119 0.000 2.535 157 S HA 0.048 4.520 4.470 0.002 0.000 0.214 157 S C 0.649 175.363 174.600 0.190 0.000 0.980 157 S CA -0.545 57.738 58.200 0.138 0.000 0.907 157 S CB -0.105 63.175 63.200 0.134 0.000 0.790 157 S HN -0.122 nan 8.310 nan 0.000 0.510 158 F N 3.962 123.851 119.950 -0.102 0.000 2.490 158 F HA 0.404 4.932 4.527 0.002 0.000 0.336 158 F C -1.920 173.730 175.800 -0.249 0.000 1.178 158 F CA -2.573 55.325 58.000 -0.171 0.000 1.301 158 F CB -0.161 38.735 39.000 -0.174 0.000 1.175 158 F HN 0.022 nan 8.300 nan 0.000 0.593 159 P HA 0.016 nan 4.420 nan 0.000 0.271 159 P C 0.304 177.420 177.300 -0.307 0.000 1.216 159 P CA -0.013 62.892 63.100 -0.325 0.000 0.771 159 P CB 0.960 32.350 31.700 -0.517 0.000 0.864 160 E N 4.512 124.555 120.200 -0.262 0.000 2.113 160 E HA -0.211 4.140 4.350 0.002 0.000 0.210 160 E C -0.805 175.601 176.600 -0.323 0.000 1.040 160 E CA 2.600 58.855 56.400 -0.241 0.000 0.847 160 E CB -2.017 27.566 29.700 -0.194 0.000 0.755 160 E HN 0.473 nan 8.360 nan 0.000 0.459 161 P HA -0.136 nan 4.420 nan 0.000 0.218 161 P C 0.901 177.926 177.300 -0.459 0.000 1.146 161 P CA 1.147 63.916 63.100 -0.551 0.000 0.813 161 P CB 0.022 31.140 31.700 -0.971 0.000 0.778 162 L N -1.594 119.352 121.223 -0.462 0.000 2.529 162 L HA 0.087 4.429 4.340 0.002 0.000 0.223 162 L C 2.102 178.852 176.870 -0.200 0.000 1.113 162 L CA 0.431 55.064 54.840 -0.345 0.000 0.861 162 L CB -0.362 41.509 42.059 -0.313 0.000 1.012 162 L HN -0.076 nan 8.230 nan 0.000 0.461 163 K N 0.807 121.100 120.400 -0.178 0.000 2.057 163 K HA -0.121 4.200 4.320 0.002 0.000 0.207 163 K C -0.503 176.025 176.600 -0.120 0.000 1.049 163 K CA 1.351 57.536 56.287 -0.171 0.000 0.931 163 K CB -0.966 31.447 32.500 -0.146 0.000 0.714 163 K HN 0.278 nan 8.250 nan 0.000 0.440 164 P HA -0.151 nan 4.420 nan 0.000 0.217 164 P C 1.484 178.827 177.300 0.072 0.000 1.150 164 P CA 1.746 64.845 63.100 -0.000 0.000 0.832 164 P CB -0.169 31.519 31.700 -0.020 0.000 0.787 165 G N -0.198 108.604 108.800 0.004 0.000 2.408 165 G HA2 -0.280 3.682 3.960 0.002 0.000 0.217 165 G HA3 -0.280 3.682 3.960 0.002 0.000 0.217 165 G C 1.946 176.924 174.900 0.130 0.000 1.150 165 G CA 0.870 45.999 45.100 0.048 0.000 0.776 165 G HN 0.340 nan 8.290 nan 0.000 0.542 166 c N 0.163 118.770 118.600 0.011 0.000 2.429 166 c HA -0.012 4.559 4.570 0.002 0.000 0.277 166 c C 2.884 177.088 174.090 0.189 0.000 1.262 166 c CA 1.556 57.893 56.329 0.012 0.000 1.733 166 c CB -0.869 41.419 42.510 -0.371 0.000 2.010 166 c HN 0.555 nan 8.230 nan 0.000 0.483 167 Q N -1.467 118.425 119.800 0.153 0.000 2.172 167 Q HA -0.157 4.184 4.340 0.002 0.000 0.200 167 Q C 1.865 178.074 176.000 0.349 0.000 0.964 167 Q CA 1.698 57.645 55.803 0.240 0.000 0.855 167 Q CB -0.348 28.451 28.738 0.102 0.000 0.918 167 Q HN 0.913 nan 8.270 nan 0.000 0.444 168 W N 2.032 123.419 121.300 0.145 0.000 2.321 168 W HA -0.269 4.392 4.660 0.002 0.000 0.306 168 W C 2.117 178.764 176.519 0.213 0.000 1.217 168 W CA 1.771 59.221 57.345 0.174 0.000 1.257 168 W CB -0.070 29.464 29.460 0.123 0.000 1.145 168 W HN -0.016 nan 8.180 nan 0.000 0.509 169 R N -0.502 120.193 120.500 0.325 0.000 2.117 169 R HA -0.219 4.122 4.340 0.002 0.000 0.243 169 R C 1.684 177.840 176.300 -0.240 0.000 1.143 169 R CA 2.071 58.167 56.100 -0.007 0.000 0.968 169 R CB -0.834 29.424 30.300 -0.071 0.000 0.863 169 R HN 0.306 nan 8.270 nan 0.000 0.444 170 F N -0.155 119.818 119.950 0.038 0.000 2.727 170 F HA 0.163 4.691 4.527 0.002 0.000 0.302 170 F C 1.065 176.835 175.800 -0.052 0.000 1.097 170 F CA -0.200 57.794 58.000 -0.010 0.000 1.330 170 F CB 0.305 39.301 39.000 -0.005 0.000 1.084 170 F HN -0.011 nan 8.300 nan 0.000 0.578 171 D N -1.131 119.310 120.400 0.069 0.000 2.818 171 D HA -0.069 4.572 4.640 0.002 0.000 0.250 171 D C 1.680 177.940 176.300 -0.067 0.000 1.496 171 D CA 0.039 54.056 54.000 0.029 0.000 1.192 171 D CB -1.090 39.768 40.800 0.097 0.000 0.963 171 D HN 0.123 nan 8.370 nan 0.000 0.259 172 W N 0.608 121.725 121.300 -0.304 0.000 2.325 172 W HA -0.215 4.446 4.660 0.002 0.000 0.299 172 W C 1.877 178.156 176.519 -0.401 0.000 1.215 172 W CA 1.331 58.481 57.345 -0.325 0.000 1.244 172 W CB -0.213 29.049 29.460 -0.329 0.000 1.140 172 W HN -0.015 nan 8.180 nan 0.000 0.523 173 F N 1.178 120.777 119.950 -0.585 0.000 2.615 173 F HA 0.001 4.529 4.527 0.002 0.000 0.297 173 F C 1.339 176.852 175.800 -0.478 0.000 1.124 173 F CA 1.283 58.908 58.000 -0.625 0.000 1.451 173 F CB -0.478 37.941 39.000 -0.969 0.000 1.103 173 F HN -0.082 nan 8.300 nan 0.000 0.569 174 Q N 1.202 120.802 119.800 -0.333 0.000 2.435 174 Q HA -0.348 3.993 4.340 0.002 0.000 0.286 174 Q C 0.243 176.063 176.000 -0.301 0.000 1.229 174 Q CA 1.026 56.658 55.803 -0.284 0.000 0.884 174 Q CB -2.605 25.939 28.738 -0.324 0.000 1.245 174 Q HN 0.680 nan 8.270 nan 0.000 0.488 175 N N -1.949 116.569 118.700 -0.302 0.000 2.721 175 N HA -0.224 4.518 4.740 0.002 0.000 0.249 175 N C -0.358 174.959 175.510 -0.321 0.000 1.072 175 N CA 1.118 53.983 53.050 -0.308 0.000 0.710 175 N CB -0.767 37.612 38.487 -0.180 0.000 0.993 175 N HN 0.622 nan 8.380 nan 0.000 0.547 176 A N 0.344 122.779 122.820 -0.641 0.000 2.524 176 A HA 0.204 4.525 4.320 0.002 0.000 0.250 176 A C 0.217 177.605 177.584 -0.326 0.000 1.078 176 A CA 0.292 51.922 52.037 -0.678 0.000 0.761 176 A CB 0.198 18.431 19.000 -1.278 0.000 1.012 176 A HN 0.443 nan 8.150 nan 0.000 0.500 177 D N 2.487 122.785 120.400 -0.169 0.000 2.411 177 D HA 0.217 4.858 4.640 0.002 0.000 0.225 177 D C -0.207 176.105 176.300 0.020 0.000 1.156 177 D CA 0.227 54.215 54.000 -0.021 0.000 0.874 177 D CB -0.212 40.584 40.800 -0.006 0.000 1.034 177 D HN 0.471 nan 8.370 nan 0.000 0.502 178 N N 2.824 121.592 118.700 0.113 0.000 2.705 178 N HA -0.124 4.617 4.740 0.002 0.000 0.255 178 N C -2.323 173.258 175.510 0.119 0.000 1.008 178 N CA 0.395 53.538 53.050 0.154 0.000 0.742 178 N CB -1.054 37.517 38.487 0.139 0.000 0.906 178 N HN 0.484 nan 8.380 nan 0.000 0.541 179 P HA 0.102 nan 4.420 nan 0.000 0.271 179 P C 0.361 177.849 177.300 0.314 0.000 1.218 179 P CA -0.115 63.048 63.100 0.105 0.000 0.780 179 P CB 0.939 32.572 31.700 -0.113 0.000 0.901 180 S N 2.179 117.999 115.700 0.201 0.000 2.686 180 S HA 0.825 5.296 4.470 0.002 0.000 0.270 180 S C -0.280 174.451 174.600 0.219 0.000 1.194 180 S CA -0.326 57.893 58.200 0.031 0.000 0.990 180 S CB 0.214 63.363 63.200 -0.085 0.000 1.029 180 S HN 0.551 nan 8.310 nan 0.000 0.560 181 F N -2.995 117.028 119.950 0.121 0.000 2.799 181 F HA 0.602 5.130 4.527 0.002 0.000 0.316 181 F C -0.798 175.051 175.800 0.082 0.000 1.155 181 F CA -0.757 57.276 58.000 0.056 0.000 0.916 181 F CB 0.670 39.604 39.000 -0.111 0.000 1.294 181 F HN 0.801 nan 8.300 nan 0.000 0.447 182 T N 0.098 114.853 114.554 0.335 0.000 2.929 182 T HA 0.866 5.217 4.350 0.002 0.000 0.284 182 T C -0.965 173.991 174.700 0.426 0.000 1.014 182 T CA -0.528 61.738 62.100 0.276 0.000 1.051 182 T CB 1.888 70.820 68.868 0.107 0.000 1.028 182 T HN 1.385 nan 8.240 nan 0.000 0.485 183 F N -1.398 118.636 119.950 0.139 0.000 2.678 183 F HA 0.844 5.372 4.527 0.002 0.000 0.308 183 F C -1.393 174.468 175.800 0.102 0.000 1.118 183 F CA -1.051 56.988 58.000 0.065 0.000 0.959 183 F CB 1.641 40.629 39.000 -0.019 0.000 1.305 183 F HN 0.489 nan 8.300 nan 0.000 0.443 184 E N 1.719 121.994 120.200 0.126 0.000 2.356 184 E HA 0.297 4.649 4.350 0.002 0.000 0.275 184 E C -1.472 175.258 176.600 0.217 0.000 0.904 184 E CA -1.009 55.441 56.400 0.084 0.000 0.757 184 E CB 3.038 32.763 29.700 0.042 0.000 1.232 184 E HN 0.840 nan 8.360 nan 0.000 0.442 185 R N 1.269 121.877 120.500 0.181 0.000 2.490 185 R HA 0.402 4.743 4.340 0.002 0.000 0.280 185 R C -0.082 176.142 176.300 -0.126 0.000 1.077 185 R CA -0.251 55.746 56.100 -0.172 0.000 1.065 185 R CB 0.557 30.599 30.300 -0.430 0.000 1.003 185 R HN 0.370 nan 8.270 nan 0.000 0.470 186 V N 0.508 120.265 119.914 -0.261 0.000 3.160 186 V HA 0.370 4.491 4.120 0.002 0.000 0.310 186 V C -0.808 175.189 176.094 -0.161 0.000 1.181 186 V CA -1.190 61.056 62.300 -0.090 0.000 1.047 186 V CB 1.636 33.423 31.823 -0.060 0.000 1.068 186 V HN 0.908 nan 8.190 nan 0.000 0.441 187 Q N 0.540 120.332 119.800 -0.015 0.000 2.337 187 Q HA 0.238 4.579 4.340 0.002 0.000 0.270 187 Q C -0.486 175.445 176.000 -0.115 0.000 1.002 187 Q CA -0.334 55.452 55.803 -0.029 0.000 0.888 187 Q CB 0.815 29.577 28.738 0.041 0.000 1.222 187 Q HN 0.955 nan 8.270 nan 0.000 0.400 188 c N 7.660 126.176 118.600 -0.140 0.000 2.651 188 c HA 0.225 4.796 4.570 0.002 0.000 0.410 188 c C -1.811 172.184 174.090 -0.157 0.000 1.372 188 c CA -1.155 55.067 56.329 -0.179 0.000 1.707 188 c CB -0.708 41.715 42.510 -0.145 0.000 2.501 188 c HN 0.700 nan 8.230 nan 0.000 0.598 189 P HA 0.063 nan 4.420 nan 0.000 0.269 189 P C 0.447 177.696 177.300 -0.085 0.000 1.215 189 P CA 0.319 63.312 63.100 -0.178 0.000 0.780 189 P CB 0.642 32.114 31.700 -0.380 0.000 0.898 190 E N 1.805 122.012 120.200 0.012 0.000 2.267 190 E HA -0.182 4.169 4.350 0.002 0.000 0.197 190 E C 1.407 178.070 176.600 0.105 0.000 0.998 190 E CA 1.387 57.819 56.400 0.054 0.000 0.830 190 E CB -0.491 29.251 29.700 0.070 0.000 0.751 190 E HN 0.503 nan 8.360 nan 0.000 0.491 191 E N 0.472 120.771 120.200 0.165 0.000 2.150 191 E HA -0.054 4.297 4.350 0.002 0.000 0.193 191 E C 2.160 178.959 176.600 0.331 0.000 0.985 191 E CA 0.453 57.039 56.400 0.309 0.000 0.814 191 E CB -0.257 29.797 29.700 0.590 0.000 0.752 191 E HN 0.264 nan 8.360 nan 0.000 0.466 192 L N -0.405 120.920 121.223 0.170 0.000 2.049 192 L HA -0.093 4.248 4.340 0.002 0.000 0.203 192 L C 2.198 179.188 176.870 0.200 0.000 1.074 192 L CA 0.636 55.590 54.840 0.189 0.000 0.749 192 L CB -0.503 41.489 42.059 -0.112 0.000 0.907 192 L HN 0.019 nan 8.230 nan 0.000 0.439 193 V N 0.502 120.472 119.914 0.093 0.000 2.469 193 V HA -0.308 3.814 4.120 0.002 0.000 0.251 193 V C 2.702 178.871 176.094 0.126 0.000 1.064 193 V CA 1.749 64.096 62.300 0.079 0.000 1.066 193 V CB -0.974 30.868 31.823 0.032 0.000 0.667 193 V HN 0.491 nan 8.190 nan 0.000 0.461 194 A N -0.367 122.541 122.820 0.147 0.000 2.015 194 A HA -0.133 4.188 4.320 0.002 0.000 0.219 194 A C 2.354 180.052 177.584 0.189 0.000 1.163 194 A CA 1.144 53.274 52.037 0.155 0.000 0.646 194 A CB -0.282 18.798 19.000 0.133 0.000 0.806 194 A HN 0.435 nan 8.150 nan 0.000 0.448 195 R N -0.578 120.056 120.500 0.223 0.000 2.090 195 R HA -0.023 4.318 4.340 0.002 0.000 0.219 195 R C 2.209 178.681 176.300 0.285 0.000 1.100 195 R CA 1.842 58.083 56.100 0.235 0.000 0.991 195 R CB -1.206 29.270 30.300 0.293 0.000 0.893 195 R HN 0.696 nan 8.270 nan 0.000 0.443 196 T N -3.346 111.297 114.554 0.149 0.000 3.037 196 T HA 0.165 4.516 4.350 0.002 0.000 0.252 196 T C 1.463 176.233 174.700 0.117 0.000 1.073 196 T CA 0.793 62.933 62.100 0.068 0.000 1.091 196 T CB 0.361 69.138 68.868 -0.153 0.000 0.935 196 T HN 0.366 nan 8.240 nan 0.000 0.488 197 G N 0.534 109.413 108.800 0.132 0.000 2.168 197 G HA2 -0.275 3.687 3.960 0.002 0.000 0.263 197 G HA3 -0.275 3.687 3.960 0.002 0.000 0.263 197 G C 0.259 175.057 174.900 -0.169 0.000 0.977 197 G CA 0.084 45.171 45.100 -0.022 0.000 0.659 197 G HN 0.895 nan 8.290 nan 0.000 0.533 198 c N 0.808 119.335 118.600 -0.123 0.000 2.281 198 c HA 0.861 5.432 4.570 0.002 0.000 0.323 198 c C 0.361 174.392 174.090 -0.098 0.000 1.270 198 c CA -1.040 55.200 56.329 -0.147 0.000 1.559 198 c CB 0.477 42.899 42.510 -0.147 0.000 2.239 198 c HN 0.677 nan 8.230 nan 0.000 0.488 199 R N 4.824 125.254 120.500 -0.117 0.000 2.513 199 R HA 0.562 4.903 4.340 0.002 0.000 0.301 199 R C -0.426 175.782 176.300 -0.154 0.000 0.968 199 R CA -0.280 55.762 56.100 -0.097 0.000 0.872 199 R CB 0.586 30.855 30.300 -0.052 0.000 1.177 199 R HN 0.828 nan 8.270 nan 0.000 0.444 200 R N 2.552 122.968 120.500 -0.141 0.000 2.641 200 R HA 0.142 4.483 4.340 0.002 0.000 0.269 200 R C 0.558 176.794 176.300 -0.107 0.000 1.074 200 R CA -0.497 55.493 56.100 -0.183 0.000 1.133 200 R CB 0.389 30.622 30.300 -0.113 0.000 1.029 200 R HN 0.685 nan 8.270 nan 0.000 0.488 201 H N 1.292 120.360 119.070 -0.003 0.000 2.389 201 H HA -0.108 4.449 4.556 0.002 0.000 0.299 201 H C 1.022 176.374 175.328 0.040 0.000 1.081 201 H CA 1.461 57.515 56.048 0.010 0.000 1.345 201 H CB 0.027 29.791 29.762 0.003 0.000 1.393 201 H HN 0.646 nan 8.280 nan 0.000 0.520 202 D N 0.155 120.664 120.400 0.181 0.000 2.319 202 D HA -0.068 4.573 4.640 0.002 0.000 0.230 202 D C 1.101 177.576 176.300 0.291 0.000 1.094 202 D CA 0.045 54.171 54.000 0.210 0.000 0.856 202 D CB -0.106 40.839 40.800 0.243 0.000 0.915 202 D HN 0.081 nan 8.370 nan 0.000 0.517 203 D N 1.035 121.540 120.400 0.175 0.000 2.117 203 D HA -0.053 4.588 4.640 0.002 0.000 0.198 203 D C 2.329 178.764 176.300 0.225 0.000 0.982 203 D CA 1.698 55.797 54.000 0.164 0.000 0.828 203 D CB -0.483 40.332 40.800 0.025 0.000 0.967 203 D HN 0.339 nan 8.370 nan 0.000 0.464 204 G N -0.218 108.665 108.800 0.138 0.000 2.485 204 G HA2 -0.207 3.755 3.960 0.002 0.000 0.221 204 G HA3 -0.207 3.755 3.960 0.002 0.000 0.221 204 G C 1.593 176.538 174.900 0.075 0.000 1.115 204 G CA 0.982 46.137 45.100 0.092 0.000 0.751 204 G HN 0.404 nan 8.290 nan 0.000 0.567 205 G N -0.309 108.539 108.800 0.079 0.000 2.534 205 G HA2 0.151 4.112 3.960 0.002 0.000 0.217 205 G HA3 0.151 4.112 3.960 0.002 0.000 0.217 205 G C 0.164 174.896 174.900 -0.280 0.000 1.128 205 G CA -0.211 44.819 45.100 -0.118 0.000 0.784 205 G HN 0.273 nan 8.290 nan 0.000 0.542 206 F N 0.638 120.575 119.950 -0.022 0.000 2.421 206 F HA 0.704 5.233 4.527 0.002 0.000 0.337 206 F C 0.685 176.467 175.800 -0.030 0.000 1.105 206 F CA -1.184 56.798 58.000 -0.030 0.000 1.049 206 F CB 1.598 40.567 39.000 -0.052 0.000 1.139 206 F HN 0.098 nan 8.300 nan 0.000 0.479 207 A N 2.081 124.964 122.820 0.105 0.000 2.450 207 A HA 0.995 5.316 4.320 0.002 0.000 0.281 207 A C -0.141 177.479 177.584 0.059 0.000 1.372 207 A CA 0.193 52.266 52.037 0.060 0.000 0.886 207 A CB 0.492 19.507 19.000 0.024 0.000 1.462 207 A HN 1.459 nan 8.150 nan 0.000 0.514 208 V N 0.000 119.937 119.914 0.038 0.000 2.409 208 V HA 0.000 4.121 4.120 0.002 0.000 0.244 208 V CA 0.000 nan 62.300 nan 0.000 1.235 208 V CB 0.000 nan 31.823 nan 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556