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 3cny_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSKAEKDIKW GIAPIGWRND DIPSIGKDNN LQQLLSDIVV AGFQGTEVGG DATA SEQUENCE FFPGPEKLNY ELKLRNLEIA GQWFSSYIIR DGIEKASEAF EKHCQYLKAI DATA SEQUENCE NAPVAVVSEQ TYTIQRSDTA NIFKDKPYFT DKEWDEVCKG LNHYGEIAAK DATA SEQUENCE YGLKVAYHHH XGTGIQTKEE TDRLXANTDP KLVGLLYDTG HIAVSDGDYX DATA SEQUENCE ALLNAHIDRV VHVHFKDVRR SKEEECRAKG LTFQGSFLNG XFTVPGDGDL DATA SEQUENCE DFKPVYDKLI ANNYKGWIVV EAEQDPSKAN PLEXAQIAHR YIKQHLIEN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.619 174.600 0.031 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 3 S N 1.661 117.380 115.700 0.032 0.000 2.419 3 S HA -0.120 4.351 4.470 0.001 0.000 0.233 3 S C 1.693 176.315 174.600 0.037 0.000 1.016 3 S CA 1.008 59.232 58.200 0.041 0.000 0.974 3 S CB -0.453 62.765 63.200 0.031 0.000 0.786 3 S HN 0.735 nan 8.310 nan 0.000 0.492 4 K N 2.179 122.592 120.400 0.021 0.000 2.026 4 K HA 0.001 4.321 4.320 0.001 0.000 0.208 4 K C 2.336 178.941 176.600 0.008 0.000 1.048 4 K CA 1.504 57.797 56.287 0.011 0.000 0.929 4 K CB -1.019 31.482 32.500 0.002 0.000 0.713 4 K HN 0.422 nan 8.250 nan 0.000 0.439 5 A N 1.792 124.617 122.820 0.008 0.000 1.892 5 A HA -0.214 4.106 4.320 0.001 0.000 0.218 5 A C 2.013 179.611 177.584 0.023 0.000 1.188 5 A CA 2.008 54.045 52.037 0.000 0.000 0.631 5 A CB -0.559 18.435 19.000 -0.010 0.000 0.822 5 A HN 0.549 nan 8.150 nan 0.000 0.447 6 E N -0.499 119.743 120.200 0.071 0.000 2.110 6 E HA -0.166 4.185 4.350 0.001 0.000 0.193 6 E C 1.718 178.405 176.600 0.146 0.000 0.988 6 E CA 1.008 57.510 56.400 0.170 0.000 0.804 6 E CB -0.134 29.696 29.700 0.217 0.000 0.745 6 E HN 0.365 nan 8.360 nan 0.000 0.458 7 K N 0.867 121.313 120.400 0.075 0.000 2.365 7 K HA -0.079 4.241 4.320 0.001 0.000 0.199 7 K C 1.100 177.688 176.600 -0.020 0.000 1.045 7 K CA 0.638 56.948 56.287 0.038 0.000 0.962 7 K CB 0.011 32.523 32.500 0.020 0.000 0.759 7 K HN 0.105 nan 8.250 nan 0.000 0.469 8 D N 0.397 120.776 120.400 -0.036 0.000 2.363 8 D HA 0.034 4.674 4.640 0.001 0.000 0.220 8 D C 0.360 176.555 176.300 -0.175 0.000 0.994 8 D CA 0.332 54.268 54.000 -0.106 0.000 0.890 8 D CB 0.268 41.008 40.800 -0.101 0.000 0.906 8 D HN 0.157 nan 8.370 nan 0.000 0.530 9 I N 1.329 121.830 120.570 -0.114 0.000 2.315 9 I HA 0.114 4.284 4.170 0.001 0.000 0.291 9 I C 0.275 176.187 176.117 -0.342 0.000 1.006 9 I CA -0.442 60.728 61.300 -0.217 0.000 1.265 9 I CB 1.133 39.076 38.000 -0.094 0.000 1.387 9 I HN -0.471 nan 8.210 nan 0.000 0.475 10 K N 5.636 125.682 120.400 -0.591 0.000 2.183 10 K HA 0.339 4.659 4.320 0.001 0.000 0.274 10 K C -1.527 174.744 176.600 -0.549 0.000 1.009 10 K CA -0.459 55.367 56.287 -0.767 0.000 0.888 10 K CB 1.271 32.763 32.500 -1.679 0.000 1.078 10 K HN 0.372 nan 8.250 nan 0.000 0.459 11 W N 1.310 122.599 121.300 -0.017 0.000 2.349 11 W HA 0.447 5.107 4.660 0.000 0.000 0.309 11 W C 0.475 177.389 176.519 0.659 0.000 1.083 11 W CA -0.327 57.213 57.345 0.325 0.000 1.224 11 W CB 1.801 31.435 29.460 0.290 0.000 1.256 11 W HN 0.678 nan 8.180 nan 0.000 0.461 12 G N 2.394 111.693 108.800 0.832 0.000 2.816 12 G HA2 0.825 4.786 3.960 0.001 0.000 0.288 12 G HA3 0.825 4.786 3.960 0.001 0.000 0.288 12 G C -1.983 172.926 174.900 0.015 0.000 1.334 12 G CA -0.942 44.475 45.100 0.528 0.000 0.978 12 G HN 0.483 nan 8.290 nan 0.000 0.493 13 I N -0.189 120.270 120.570 -0.186 0.000 2.607 13 I HA 0.651 4.821 4.170 0.001 0.000 0.290 13 I C 0.027 176.110 176.117 -0.058 0.000 1.129 13 I CA -0.939 60.185 61.300 -0.294 0.000 1.042 13 I CB 1.960 39.578 38.000 -0.637 0.000 1.242 13 I HN 0.751 nan 8.210 nan 0.000 0.421 14 A N 8.435 131.235 122.820 -0.034 0.000 2.340 14 A HA 0.604 4.924 4.320 0.001 0.000 0.268 14 A C -1.981 175.716 177.584 0.188 0.000 1.100 14 A CA -1.290 50.742 52.037 -0.010 0.000 0.803 14 A CB 0.076 19.003 19.000 -0.122 0.000 1.043 14 A HN 0.630 nan 8.150 nan 0.000 0.488 15 P HA -0.090 nan 4.420 nan 0.000 0.226 15 P C 1.243 178.792 177.300 0.416 0.000 1.153 15 P CA 0.653 63.953 63.100 0.333 0.000 0.777 15 P CB 0.061 31.897 31.700 0.226 0.000 0.794 16 I N 0.206 120.891 120.570 0.191 0.000 2.567 16 I HA -0.111 4.059 4.170 0.001 0.000 0.257 16 I C 2.076 178.225 176.117 0.054 0.000 1.184 16 I CA 1.236 62.587 61.300 0.084 0.000 1.451 16 I CB -0.499 37.463 38.000 -0.063 0.000 1.089 16 I HN -0.077 nan 8.210 nan 0.000 0.441 17 G N -0.272 108.573 108.800 0.076 0.000 2.534 17 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 17 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 17 G C 1.313 176.119 174.900 -0.157 0.000 1.128 17 G CA 0.076 45.105 45.100 -0.118 0.000 0.784 17 G HN 0.478 nan 8.290 nan 0.000 0.542 18 W N -0.280 121.029 121.300 0.014 0.000 2.588 18 W HA 0.343 5.003 4.660 0.000 0.000 0.277 18 W C 1.257 177.762 176.519 -0.024 0.000 1.221 18 W CA 0.030 57.387 57.345 0.019 0.000 1.355 18 W CB 0.427 29.933 29.460 0.077 0.000 1.083 18 W HN 0.041 nan 8.180 nan 0.000 0.581 19 R N 0.677 121.311 120.500 0.225 0.000 2.579 19 R HA 0.150 4.491 4.340 0.001 0.000 0.260 19 R C -1.193 175.151 176.300 0.074 0.000 1.103 19 R CA -0.380 55.737 56.100 0.029 0.000 0.942 19 R CB 1.213 31.336 30.300 -0.295 0.000 1.251 19 R HN -0.259 nan 8.270 nan 0.000 0.450 20 N N 2.179 120.896 118.700 0.028 0.000 2.399 20 N HA 0.146 4.886 4.740 0.001 0.000 0.295 20 N C -0.665 174.885 175.510 0.067 0.000 1.048 20 N CA -0.331 52.747 53.050 0.047 0.000 0.886 20 N CB 1.578 40.105 38.487 0.066 0.000 1.185 20 N HN 0.623 nan 8.380 nan 0.000 0.487 21 D N 1.394 121.839 120.400 0.075 0.000 2.277 21 D HA -0.046 4.594 4.640 0.001 0.000 0.209 21 D C 0.377 176.710 176.300 0.056 0.000 0.970 21 D CA 0.779 54.827 54.000 0.080 0.000 0.874 21 D CB 0.386 41.225 40.800 0.065 0.000 0.982 21 D HN 0.564 nan 8.370 nan 0.000 0.504 22 D N 0.614 121.047 120.400 0.055 0.000 2.183 22 D HA 0.024 4.664 4.640 0.001 0.000 0.203 22 D C 0.799 177.156 176.300 0.095 0.000 0.969 22 D CA 0.601 54.646 54.000 0.075 0.000 0.842 22 D CB 0.708 41.577 40.800 0.116 0.000 0.957 22 D HN 0.278 nan 8.370 nan 0.000 0.484 23 I N 1.190 121.829 120.570 0.115 0.000 2.621 23 I HA 0.135 4.305 4.170 0.001 0.000 0.276 23 I C -1.928 174.229 176.117 0.066 0.000 1.118 23 I CA -1.714 59.642 61.300 0.095 0.000 1.159 23 I CB 2.226 40.302 38.000 0.128 0.000 1.357 23 I HN -0.311 nan 8.210 nan 0.000 0.513 24 P HA -0.174 nan 4.420 nan 0.000 0.221 24 P C 1.649 178.953 177.300 0.006 0.000 1.145 24 P CA 1.167 64.281 63.100 0.025 0.000 0.795 24 P CB 0.162 31.877 31.700 0.024 0.000 0.775 25 S N -1.346 114.362 115.700 0.013 0.000 2.423 25 S HA -0.052 4.418 4.470 0.001 0.000 0.231 25 S C 1.100 175.702 174.600 0.004 0.000 1.014 25 S CA 0.452 58.655 58.200 0.004 0.000 0.965 25 S CB -0.940 62.264 63.200 0.007 0.000 0.785 25 S HN -0.049 nan 8.310 nan 0.000 0.495 26 I N 3.098 123.681 120.570 0.021 0.000 2.421 26 I HA 0.272 4.442 4.170 0.001 0.000 0.291 26 I C 1.588 177.704 176.117 -0.000 0.000 1.089 26 I CA 1.074 62.391 61.300 0.029 0.000 1.354 26 I CB -0.692 37.359 38.000 0.086 0.000 1.413 26 I HN 0.549 nan 8.210 nan 0.000 0.513 27 G N 5.913 114.706 108.800 -0.011 0.000 2.179 27 G HA2 -0.372 3.588 3.960 0.001 0.000 0.257 27 G HA3 -0.372 3.588 3.960 0.001 0.000 0.257 27 G C 1.283 176.136 174.900 -0.079 0.000 1.010 27 G CA 0.670 45.753 45.100 -0.029 0.000 0.736 27 G HN 0.632 nan 8.290 nan 0.000 0.513 28 K N 0.630 120.990 120.400 -0.067 0.000 2.113 28 K HA -0.103 4.218 4.320 0.001 0.000 0.208 28 K C 1.596 178.139 176.600 -0.095 0.000 1.047 28 K CA 2.149 58.383 56.287 -0.089 0.000 0.928 28 K CB -0.143 32.330 32.500 -0.046 0.000 0.716 28 K HN 0.376 nan 8.250 nan 0.000 0.446 29 D N 0.232 120.597 120.400 -0.057 0.000 2.328 29 D HA 0.006 4.646 4.640 0.001 0.000 0.226 29 D C -0.334 175.947 176.300 -0.032 0.000 1.066 29 D CA 0.096 54.072 54.000 -0.039 0.000 0.861 29 D CB -0.103 40.687 40.800 -0.016 0.000 0.912 29 D HN 0.168 nan 8.370 nan 0.000 0.521 30 N N 1.655 120.325 118.700 -0.050 0.000 2.493 30 N HA 0.198 4.938 4.740 0.001 0.000 0.275 30 N C 0.169 175.630 175.510 -0.081 0.000 1.186 30 N CA -0.209 52.836 53.050 -0.008 0.000 0.978 30 N CB 1.047 39.583 38.487 0.083 0.000 1.184 30 N HN 0.143 nan 8.380 nan 0.000 0.487 31 N N -0.925 117.771 118.700 -0.006 0.000 2.697 31 N HA 0.220 4.961 4.740 0.001 0.000 0.272 31 N C 0.325 175.891 175.510 0.093 0.000 1.381 31 N CA -0.777 52.294 53.050 0.036 0.000 0.797 31 N CB 0.535 39.037 38.487 0.025 0.000 1.523 31 N HN 0.257 nan 8.380 nan 0.000 0.518 32 L N -0.137 121.155 121.223 0.115 0.000 2.012 32 L HA -0.091 4.249 4.340 0.001 0.000 0.210 32 L C 1.875 178.627 176.870 -0.196 0.000 1.073 32 L CA 2.113 56.861 54.840 -0.152 0.000 0.748 32 L CB -0.906 40.924 42.059 -0.381 0.000 0.891 32 L HN 0.687 nan 8.230 nan 0.000 0.431 33 Q N -0.562 119.168 119.800 -0.117 0.000 2.084 33 Q HA -0.255 4.085 4.340 0.001 0.000 0.202 33 Q C 2.231 178.170 176.000 -0.101 0.000 0.978 33 Q CA 2.090 57.830 55.803 -0.104 0.000 0.844 33 Q CB -0.474 28.233 28.738 -0.052 0.000 0.898 33 Q HN 0.715 nan 8.270 nan 0.000 0.426 34 Q N 0.482 120.239 119.800 -0.072 0.000 2.030 34 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 34 Q C 2.039 177.944 176.000 -0.158 0.000 0.986 34 Q CA 1.888 57.666 55.803 -0.042 0.000 0.843 34 Q CB -0.232 28.526 28.738 0.033 0.000 0.904 34 Q HN 0.500 nan 8.270 nan 0.000 0.420 35 L N -1.098 119.880 121.223 -0.408 0.000 2.083 35 L HA -0.118 4.223 4.340 0.001 0.000 0.209 35 L C 2.204 178.706 176.870 -0.614 0.000 1.083 35 L CA 1.567 55.794 54.840 -1.023 0.000 0.752 35 L CB -0.707 40.553 42.059 -1.332 0.000 0.899 35 L HN 0.192 nan 8.230 nan 0.000 0.433 36 L N -0.357 120.652 121.223 -0.356 0.000 2.027 36 L HA -0.113 4.227 4.340 0.001 0.000 0.206 36 L C 2.658 179.454 176.870 -0.124 0.000 1.074 36 L CA 1.386 56.092 54.840 -0.223 0.000 0.745 36 L CB -0.674 41.268 42.059 -0.194 0.000 0.898 36 L HN 0.330 nan 8.230 nan 0.000 0.433 37 S N -0.579 115.063 115.700 -0.097 0.000 2.387 37 S HA -0.155 4.316 4.470 0.001 0.000 0.226 37 S C 1.492 176.103 174.600 0.019 0.000 1.026 37 S CA 0.960 59.141 58.200 -0.033 0.000 0.972 37 S CB -0.211 62.975 63.200 -0.024 0.000 0.814 37 S HN 0.392 nan 8.310 nan 0.000 0.477 38 D N 1.667 122.095 120.400 0.045 0.000 2.123 38 D HA -0.075 4.566 4.640 0.001 0.000 0.196 38 D C 1.759 178.184 176.300 0.210 0.000 0.992 38 D CA 0.887 55.000 54.000 0.188 0.000 0.833 38 D CB -0.347 40.715 40.800 0.435 0.000 0.954 38 D HN 0.343 nan 8.370 nan 0.000 0.455 39 I N 0.257 120.903 120.570 0.126 0.000 2.208 39 I HA -0.246 3.924 4.170 0.001 0.000 0.245 39 I C 2.332 178.548 176.117 0.164 0.000 1.097 39 I CA 0.613 62.026 61.300 0.187 0.000 1.363 39 I CB -0.089 37.951 38.000 0.065 0.000 1.051 39 I HN -0.080 nan 8.210 nan 0.000 0.413 40 V N 0.209 120.169 119.914 0.077 0.000 2.295 40 V HA -0.234 3.886 4.120 0.001 0.000 0.246 40 V C 2.417 178.522 176.094 0.017 0.000 1.049 40 V CA 1.488 63.812 62.300 0.040 0.000 1.024 40 V CB -0.458 31.373 31.823 0.013 0.000 0.648 40 V HN 0.232 nan 8.190 nan 0.000 0.447 41 V N 0.382 120.320 119.914 0.039 0.000 2.343 41 V HA -0.257 3.863 4.120 0.001 0.000 0.247 41 V C 2.636 178.730 176.094 0.000 0.000 1.051 41 V CA 2.129 64.445 62.300 0.027 0.000 1.036 41 V CB -1.004 30.853 31.823 0.056 0.000 0.654 41 V HN 0.571 nan 8.190 nan 0.000 0.451 42 A N -1.006 121.843 122.820 0.048 0.000 2.067 42 A HA 0.317 4.637 4.320 0.001 0.000 0.217 42 A C 1.990 179.319 177.584 -0.425 0.000 1.156 42 A CA 1.398 53.437 52.037 0.003 0.000 0.683 42 A CB -0.313 18.862 19.000 0.292 0.000 0.808 42 A HN 1.278 nan 8.150 nan 0.000 0.455 43 G N -2.748 105.818 108.800 -0.391 0.000 2.154 43 G HA2 -0.165 3.796 3.960 0.001 0.000 0.186 43 G HA3 -0.165 3.796 3.960 0.001 0.000 0.186 43 G C -0.052 174.532 174.900 -0.527 0.000 1.000 43 G CA -0.075 44.606 45.100 -0.698 0.000 0.664 43 G HN 0.271 nan 8.290 nan 0.000 0.513 44 F N -0.234 119.677 119.950 -0.066 0.000 2.380 44 F HA 0.640 5.168 4.527 0.001 0.000 0.321 44 F C 1.445 177.347 175.800 0.170 0.000 1.103 44 F CA -0.414 57.683 58.000 0.160 0.000 1.067 44 F CB 1.184 40.324 39.000 0.234 0.000 1.265 44 F HN -0.092 nan 8.300 nan 0.000 0.517 45 Q N 0.405 120.497 119.800 0.486 0.000 2.247 45 Q HA 0.386 4.726 4.340 0.001 0.000 0.211 45 Q C 0.253 176.534 176.000 0.467 0.000 0.861 45 Q CA 0.014 56.039 55.803 0.371 0.000 0.949 45 Q CB 1.202 30.109 28.738 0.281 0.000 1.115 45 Q HN 0.816 nan 8.270 nan 0.000 0.507 46 G N -1.926 107.164 108.800 0.484 0.000 2.340 46 G HA2 0.473 4.433 3.960 0.001 0.000 0.299 46 G HA3 0.473 4.433 3.960 0.001 0.000 0.299 46 G C -1.297 173.650 174.900 0.078 0.000 1.291 46 G CA 0.016 45.281 45.100 0.275 0.000 0.841 46 G HN -0.127 nan 8.290 nan 0.000 0.500 47 T N -1.359 113.133 114.554 -0.104 0.000 2.665 47 T HA 0.631 4.981 4.350 0.001 0.000 0.303 47 T C -1.392 173.200 174.700 -0.180 0.000 1.334 47 T CA -0.367 61.671 62.100 -0.104 0.000 1.011 47 T CB 1.735 70.586 68.868 -0.029 0.000 1.573 47 T HN 0.547 nan 8.240 nan 0.000 0.492 48 E N 0.120 120.232 120.200 -0.146 0.000 2.281 48 E HA 0.597 4.947 4.350 0.001 0.000 0.257 48 E C -0.891 175.519 176.600 -0.317 0.000 0.971 48 E CA -0.994 55.301 56.400 -0.175 0.000 0.839 48 E CB 1.855 31.496 29.700 -0.099 0.000 1.238 48 E HN 0.362 nan 8.360 nan 0.000 0.412 49 V N 1.713 121.407 119.914 -0.367 0.000 2.427 49 V HA 0.241 4.361 4.120 0.001 0.000 0.268 49 V C 0.609 176.118 176.094 -0.975 0.000 1.046 49 V CA -0.240 61.605 62.300 -0.758 0.000 0.970 49 V CB 0.555 32.211 31.823 -0.277 0.000 1.001 49 V HN 0.702 nan 8.190 nan 0.000 0.476 50 G N 3.302 110.941 108.800 -1.936 0.000 2.507 50 G HA2 0.435 4.396 3.960 0.001 0.000 0.271 50 G HA3 0.435 4.396 3.960 0.001 0.000 0.271 50 G C 1.065 175.551 174.900 -0.690 0.000 1.189 50 G CA 0.030 44.475 45.100 -1.092 0.000 0.859 50 G HN 0.914 nan 8.290 nan 0.000 0.542 51 G N 0.165 108.828 108.800 -0.230 0.000 2.471 51 G HA2 -0.108 3.853 3.960 0.001 0.000 0.219 51 G HA3 -0.108 3.853 3.960 0.001 0.000 0.219 51 G C 1.262 176.186 174.900 0.038 0.000 1.125 51 G CA 1.170 46.228 45.100 -0.071 0.000 0.775 51 G HN 0.701 nan 8.290 nan 0.000 0.548 52 F N -1.074 118.939 119.950 0.104 0.000 2.797 52 F HA 0.515 5.043 4.527 0.001 0.000 0.302 52 F C 0.418 176.374 175.800 0.260 0.000 1.130 52 F CA -2.008 56.084 58.000 0.155 0.000 1.387 52 F CB -0.441 38.644 39.000 0.141 0.000 1.107 52 F HN -0.195 nan 8.300 nan 0.000 0.577 53 F N 3.961 123.591 119.950 -0.532 0.000 2.545 53 F HA 0.255 4.783 4.527 0.000 0.000 0.348 53 F C -1.104 174.631 175.800 -0.108 0.000 1.163 53 F CA -3.020 54.764 58.000 -0.360 0.000 1.331 53 F CB -0.387 38.417 39.000 -0.325 0.000 1.138 53 F HN -0.029 nan 8.300 nan 0.000 0.602 54 P HA 0.276 nan 4.420 nan 0.000 0.302 54 P C -0.171 177.225 177.300 0.160 0.000 1.307 54 P CA -0.427 62.721 63.100 0.080 0.000 0.754 54 P CB 0.445 32.157 31.700 0.021 0.000 1.298 55 G N -0.522 108.354 108.800 0.128 0.000 2.651 55 G HA2 0.229 4.189 3.960 0.001 0.000 0.260 55 G HA3 0.229 4.189 3.960 0.001 0.000 0.260 55 G C -1.733 173.225 174.900 0.097 0.000 1.216 55 G CA -0.860 44.346 45.100 0.176 0.000 0.913 55 G HN 0.297 nan 8.290 nan 0.000 0.535 56 P HA -0.070 nan 4.420 nan 0.000 0.217 56 P C 1.500 178.758 177.300 -0.070 0.000 1.150 56 P CA 1.248 64.258 63.100 -0.150 0.000 0.832 56 P CB 0.270 31.839 31.700 -0.218 0.000 0.787 57 E N -0.043 120.140 120.200 -0.029 0.000 2.047 57 E HA -0.208 4.142 4.350 0.001 0.000 0.191 57 E C 2.207 178.820 176.600 0.022 0.000 0.987 57 E CA 1.372 57.766 56.400 -0.010 0.000 0.799 57 E CB -0.109 29.581 29.700 -0.017 0.000 0.752 57 E HN -0.106 nan 8.360 nan 0.000 0.449 58 K N 0.296 120.706 120.400 0.017 0.000 2.025 58 K HA -0.124 4.196 4.320 0.001 0.000 0.207 58 K C 2.202 178.838 176.600 0.059 0.000 1.049 58 K CA 1.123 57.437 56.287 0.045 0.000 0.933 58 K CB -0.862 31.646 32.500 0.014 0.000 0.714 58 K HN 0.272 nan 8.250 nan 0.000 0.438 59 L N 1.989 123.213 121.223 0.001 0.000 2.017 59 L HA -0.086 4.254 4.340 0.001 0.000 0.208 59 L C 2.021 178.868 176.870 -0.039 0.000 1.073 59 L CA 2.161 56.973 54.840 -0.046 0.000 0.745 59 L CB -1.000 41.044 42.059 -0.025 0.000 0.894 59 L HN 0.331 nan 8.230 nan 0.000 0.432 60 N N -1.151 117.534 118.700 -0.026 0.000 2.104 60 N HA -0.283 4.458 4.740 0.001 0.000 0.190 60 N C 1.868 177.381 175.510 0.005 0.000 1.024 60 N CA 1.842 54.880 53.050 -0.022 0.000 0.853 60 N CB -0.661 37.812 38.487 -0.022 0.000 1.008 60 N HN 0.594 nan 8.380 nan 0.000 0.424 61 Y N 2.130 122.395 120.300 -0.058 0.000 2.128 61 Y HA -0.162 4.388 4.550 0.001 0.000 0.284 61 Y C 2.082 177.950 175.900 -0.053 0.000 1.154 61 Y CA 1.604 59.675 58.100 -0.048 0.000 1.149 61 Y CB -0.159 38.274 38.460 -0.044 0.000 0.976 61 Y HN -0.014 nan 8.280 nan 0.000 0.505 62 E N 0.413 120.516 120.200 -0.161 0.000 2.106 62 E HA -0.152 4.198 4.350 0.001 0.000 0.192 62 E C 2.336 178.801 176.600 -0.224 0.000 0.984 62 E CA 1.252 57.504 56.400 -0.248 0.000 0.806 62 E CB -0.423 29.206 29.700 -0.119 0.000 0.750 62 E HN 0.561 nan 8.360 nan 0.000 0.458 63 L N 0.765 121.895 121.223 -0.155 0.000 2.056 63 L HA -0.172 4.169 4.340 0.001 0.000 0.207 63 L C 2.717 179.519 176.870 -0.115 0.000 1.078 63 L CA 1.380 56.154 54.840 -0.111 0.000 0.749 63 L CB -0.446 41.575 42.059 -0.065 0.000 0.901 63 L HN 0.011 nan 8.230 nan 0.000 0.433 64 K N 0.522 120.837 120.400 -0.142 0.000 2.097 64 K HA -0.070 4.250 4.320 0.001 0.000 0.205 64 K C 1.945 178.449 176.600 -0.161 0.000 1.050 64 K CA 0.877 57.090 56.287 -0.123 0.000 0.938 64 K CB -0.562 31.878 32.500 -0.101 0.000 0.718 64 K HN 0.375 nan 8.250 nan 0.000 0.442 65 L N -0.157 120.901 121.223 -0.275 0.000 2.187 65 L HA -0.074 4.267 4.340 0.001 0.000 0.213 65 L C 2.432 179.218 176.870 -0.139 0.000 1.100 65 L CA 1.680 56.374 54.840 -0.243 0.000 0.765 65 L CB -0.290 41.560 42.059 -0.348 0.000 0.904 65 L HN 0.244 nan 8.230 nan 0.000 0.437 66 R N -1.007 119.422 120.500 -0.118 0.000 2.437 66 R HA 0.093 4.433 4.340 0.001 0.000 0.257 66 R C 0.217 176.497 176.300 -0.034 0.000 0.927 66 R CA -0.174 55.884 56.100 -0.070 0.000 1.078 66 R CB 0.202 30.459 30.300 -0.073 0.000 1.161 66 R HN 0.109 nan 8.270 nan 0.000 0.529 67 N N 1.389 120.068 118.700 -0.034 0.000 2.714 67 N HA -0.185 4.555 4.740 0.001 0.000 0.253 67 N C -1.336 174.193 175.510 0.031 0.000 1.024 67 N CA 0.722 53.771 53.050 -0.002 0.000 0.726 67 N CB -0.885 37.604 38.487 0.004 0.000 0.908 67 N HN 0.248 nan 8.380 nan 0.000 0.542 68 L N -0.186 121.054 121.223 0.029 0.000 2.323 68 L HA 0.574 4.914 4.340 0.001 0.000 0.265 68 L C 0.595 177.520 176.870 0.090 0.000 1.012 68 L CA -0.884 54.001 54.840 0.075 0.000 0.820 68 L CB 1.878 43.963 42.059 0.043 0.000 1.334 68 L HN 0.139 nan 8.230 nan 0.000 0.427 69 E N 1.036 121.336 120.200 0.167 0.000 2.339 69 E HA 0.536 4.886 4.350 0.001 0.000 0.262 69 E C -1.315 175.309 176.600 0.041 0.000 0.934 69 E CA -0.962 55.537 56.400 0.165 0.000 0.802 69 E CB 2.861 32.781 29.700 0.368 0.000 1.275 69 E HN 0.221 nan 8.360 nan 0.000 0.427 70 I N 1.694 122.244 120.570 -0.033 0.000 2.354 70 I HA 0.180 4.350 4.170 0.001 0.000 0.292 70 I C 0.782 176.682 176.117 -0.360 0.000 0.989 70 I CA 0.014 61.212 61.300 -0.169 0.000 1.188 70 I CB 1.055 39.001 38.000 -0.089 0.000 1.342 70 I HN 0.702 nan 8.210 nan 0.000 0.457 71 A N 4.890 127.275 122.820 -0.725 0.000 1.975 71 A HA 0.512 4.833 4.320 0.001 0.000 0.215 71 A C 1.019 178.360 177.584 -0.405 0.000 1.170 71 A CA 1.079 52.439 52.037 -1.128 0.000 0.656 71 A CB -0.015 18.168 19.000 -1.362 0.000 0.821 71 A HN 0.905 nan 8.150 nan 0.000 0.449 72 G N -2.129 106.518 108.800 -0.255 0.000 2.315 72 G HA2 0.464 4.424 3.960 0.001 0.000 0.294 72 G HA3 0.464 4.424 3.960 0.001 0.000 0.294 72 G C -1.634 173.216 174.900 -0.084 0.000 1.300 72 G CA -0.013 44.980 45.100 -0.178 0.000 0.843 72 G HN 0.489 nan 8.290 nan 0.000 0.527 73 Q N -0.404 119.377 119.800 -0.030 0.000 2.309 73 Q HA 0.367 4.707 4.340 0.001 0.000 0.273 73 Q C -1.112 174.986 176.000 0.164 0.000 1.040 73 Q CA -0.970 54.868 55.803 0.057 0.000 0.834 73 Q CB 2.206 30.978 28.738 0.057 0.000 1.345 73 Q HN 0.843 nan 8.270 nan 0.000 0.414 74 W N 5.709 127.026 121.300 0.028 0.000 2.223 74 W HA 0.183 4.843 4.660 0.000 0.000 0.334 74 W C -1.845 174.743 176.519 0.114 0.000 1.334 74 W CA 0.284 57.652 57.345 0.039 0.000 1.246 74 W CB 0.413 29.864 29.460 -0.015 0.000 1.184 74 W HN 0.628 nan 8.180 nan 0.000 0.563 75 F N 5.354 124.897 119.950 -0.678 0.000 2.477 75 F HA 0.330 4.858 4.527 0.001 0.000 0.335 75 F C -0.448 174.763 175.800 -0.981 0.000 1.130 75 F CA -0.854 56.708 58.000 -0.731 0.000 0.948 75 F CB 1.271 39.925 39.000 -0.576 0.000 1.154 75 F HN 0.060 nan 8.300 nan 0.000 0.439 76 S N 4.258 119.207 115.700 -1.252 0.000 2.405 76 S HA 0.193 4.663 4.470 0.001 0.000 0.291 76 S C -0.025 173.648 174.600 -1.544 0.000 1.137 76 S CA -0.229 57.344 58.200 -1.044 0.000 1.061 76 S CB 0.295 63.300 63.200 -0.324 0.000 1.001 76 S HN 0.656 nan 8.310 nan 0.000 0.507 77 S N 3.134 118.091 115.700 -1.238 0.000 2.537 77 S HA 0.451 4.922 4.470 0.001 0.000 0.275 77 S C -0.903 173.248 174.600 -0.748 0.000 1.272 77 S CA -0.405 57.359 58.200 -0.727 0.000 1.050 77 S CB 0.170 63.282 63.200 -0.147 0.000 0.961 77 S HN 0.638 nan 8.310 nan 0.000 0.496 78 Y N 4.564 124.758 120.300 -0.177 0.000 2.577 78 Y HA 0.397 4.948 4.550 0.001 0.000 0.307 78 Y C 0.922 176.741 175.900 -0.136 0.000 0.940 78 Y CA -0.496 57.495 58.100 -0.182 0.000 1.132 78 Y CB -0.299 38.061 38.460 -0.168 0.000 1.184 78 Y HN 0.600 nan 8.280 nan 0.000 0.611 79 I N -0.258 120.278 120.570 -0.057 0.000 2.151 79 I HA -0.362 3.808 4.170 0.001 0.000 0.243 79 I C 1.979 178.009 176.117 -0.145 0.000 1.080 79 I CA 1.993 63.235 61.300 -0.097 0.000 1.339 79 I CB -0.116 37.762 38.000 -0.203 0.000 1.039 79 I HN 0.395 nan 8.210 nan 0.000 0.409 80 I N -0.126 120.294 120.570 -0.250 0.000 2.163 80 I HA -0.264 3.906 4.170 0.001 0.000 0.240 80 I C 2.800 178.811 176.117 -0.177 0.000 1.081 80 I CA 1.264 62.402 61.300 -0.270 0.000 1.353 80 I CB -0.410 37.313 38.000 -0.462 0.000 1.054 80 I HN 0.151 nan 8.210 nan 0.000 0.407 81 R N 0.727 121.134 120.500 -0.155 0.000 2.066 81 R HA -0.165 4.175 4.340 0.001 0.000 0.232 81 R C 1.217 177.478 176.300 -0.065 0.000 1.131 81 R CA 1.915 57.948 56.100 -0.112 0.000 0.955 81 R CB 0.038 30.282 30.300 -0.094 0.000 0.851 81 R HN 0.310 nan 8.270 nan 0.000 0.432 82 D N -1.372 119.012 120.400 -0.027 0.000 2.417 82 D HA 0.189 4.829 4.640 0.001 0.000 0.207 82 D C 0.306 176.606 176.300 -0.000 0.000 1.075 82 D CA 0.937 54.931 54.000 -0.011 0.000 0.851 82 D CB 1.030 41.841 40.800 0.019 0.000 0.976 82 D HN 0.436 nan 8.370 nan 0.000 0.505 83 G N 1.339 110.131 108.800 -0.013 0.000 2.716 83 G HA2 -0.256 3.704 3.960 0.001 0.000 0.686 83 G HA3 -0.256 3.704 3.960 0.001 0.000 0.686 83 G C 0.547 175.455 174.900 0.014 0.000 1.337 83 G CA -0.340 44.751 45.100 -0.014 0.000 0.829 83 G HN 0.103 nan 8.290 nan 0.000 0.599 84 I N 0.726 121.292 120.570 -0.007 0.000 2.335 84 I HA -0.065 4.105 4.170 0.001 0.000 0.251 84 I C 2.256 178.427 176.117 0.089 0.000 1.129 84 I CA 2.614 63.926 61.300 0.022 0.000 1.402 84 I CB -0.351 37.621 38.000 -0.047 0.000 1.069 84 I HN 0.829 nan 8.210 nan 0.000 0.424 85 E N -0.146 120.087 120.200 0.054 0.000 2.031 85 E HA -0.275 4.075 4.350 0.001 0.000 0.193 85 E C 2.424 179.087 176.600 0.104 0.000 0.994 85 E CA 1.784 58.229 56.400 0.074 0.000 0.800 85 E CB -0.080 29.642 29.700 0.038 0.000 0.752 85 E HN 0.253 nan 8.360 nan 0.000 0.447 86 K N -0.175 120.277 120.400 0.086 0.000 2.057 86 K HA -0.062 4.259 4.320 0.001 0.000 0.207 86 K C 2.015 178.706 176.600 0.151 0.000 1.049 86 K CA 1.179 57.522 56.287 0.094 0.000 0.931 86 K CB -0.650 31.888 32.500 0.062 0.000 0.714 86 K HN 0.392 nan 8.250 nan 0.000 0.440 87 A N 0.183 123.117 122.820 0.190 0.000 1.933 87 A HA -0.096 4.224 4.320 0.001 0.000 0.218 87 A C 2.386 180.187 177.584 0.362 0.000 1.175 87 A CA 2.267 54.489 52.037 0.309 0.000 0.628 87 A CB -0.789 18.408 19.000 0.329 0.000 0.814 87 A HN 0.514 nan 8.150 nan 0.000 0.444 88 S N -0.732 115.175 115.700 0.345 0.000 2.402 88 S HA -0.119 4.352 4.470 0.001 0.000 0.229 88 S C 1.970 176.682 174.600 0.187 0.000 1.021 88 S CA 1.272 59.676 58.200 0.340 0.000 0.974 88 S CB -0.246 63.196 63.200 0.404 0.000 0.800 88 S HN 0.744 nan 8.310 nan 0.000 0.484 89 E N 1.599 121.892 120.200 0.154 0.000 2.051 89 E HA -0.090 4.260 4.350 0.001 0.000 0.192 89 E C 2.275 178.911 176.600 0.060 0.000 0.991 89 E CA 1.117 57.574 56.400 0.095 0.000 0.799 89 E CB -0.750 29.004 29.700 0.090 0.000 0.748 89 E HN 0.625 nan 8.360 nan 0.000 0.449 90 A N -0.342 122.547 122.820 0.116 0.000 1.908 90 A HA -0.064 4.256 4.320 0.001 0.000 0.218 90 A C 2.110 179.633 177.584 -0.102 0.000 1.181 90 A CA 1.763 53.888 52.037 0.147 0.000 0.627 90 A CB -0.921 18.294 19.000 0.358 0.000 0.818 90 A HN 0.597 nan 8.150 nan 0.000 0.445 91 F N 0.630 120.249 119.950 -0.551 0.000 2.146 91 F HA -0.098 4.430 4.527 0.000 0.000 0.298 91 F C 2.129 177.529 175.800 -0.667 0.000 1.096 91 F CA 1.988 59.244 58.000 -1.239 0.000 1.275 91 F CB -0.322 37.789 39.000 -1.481 0.000 1.008 91 F HN 0.387 nan 8.300 nan 0.000 0.480 92 E N 0.180 120.139 120.200 -0.402 0.000 2.153 92 E HA -0.220 4.131 4.350 0.001 0.000 0.194 92 E C 2.063 178.416 176.600 -0.411 0.000 0.988 92 E CA 1.450 57.622 56.400 -0.381 0.000 0.811 92 E CB -0.043 29.616 29.700 -0.068 0.000 0.746 92 E HN 0.397 nan 8.360 nan 0.000 0.466 93 K N -0.699 119.547 120.400 -0.257 0.000 2.097 93 K HA -0.129 4.191 4.320 0.001 0.000 0.206 93 K C 2.200 178.658 176.600 -0.236 0.000 1.049 93 K CA 1.360 57.541 56.287 -0.176 0.000 0.933 93 K CB -0.209 32.259 32.500 -0.053 0.000 0.717 93 K HN 0.320 nan 8.250 nan 0.000 0.442 94 H N -0.282 118.500 119.070 -0.480 0.000 2.353 94 H HA -0.124 4.432 4.556 0.001 0.000 0.300 94 H C 2.276 177.269 175.328 -0.558 0.000 1.090 94 H CA 1.240 57.004 56.048 -0.474 0.000 1.327 94 H CB -0.033 29.382 29.762 -0.578 0.000 1.383 94 H HN 0.272 nan 8.280 nan 0.000 0.508 95 C N 0.829 119.653 119.300 -0.792 0.000 2.413 95 C HA -0.163 4.297 4.460 0.001 0.000 0.276 95 C C 2.788 177.258 174.990 -0.867 0.000 1.248 95 C CA 1.042 59.468 59.018 -0.986 0.000 1.742 95 C CB -0.824 26.042 27.740 -1.456 0.000 2.017 95 C HN 0.620 nan 8.230 nan 0.000 0.481 96 Q N -1.165 118.210 119.800 -0.708 0.000 2.084 96 Q HA -0.239 4.101 4.340 0.001 0.000 0.202 96 Q C 2.011 177.909 176.000 -0.170 0.000 0.978 96 Q CA 2.069 57.674 55.803 -0.329 0.000 0.844 96 Q CB -0.362 28.287 28.738 -0.147 0.000 0.898 96 Q HN 0.855 nan 8.270 nan 0.000 0.426 97 Y N 0.994 121.122 120.300 -0.287 0.000 2.163 97 Y HA -0.211 4.340 4.550 0.001 0.000 0.288 97 Y C 1.821 177.603 175.900 -0.197 0.000 1.136 97 Y CA 1.334 59.299 58.100 -0.225 0.000 1.147 97 Y CB -0.131 38.162 38.460 -0.279 0.000 0.987 97 Y HN 0.005 nan 8.280 nan 0.000 0.509 98 L N 0.454 121.603 121.223 -0.123 0.000 2.013 98 L HA -0.294 4.046 4.340 0.001 0.000 0.212 98 L C 2.641 179.410 176.870 -0.167 0.000 1.073 98 L CA 2.101 56.846 54.840 -0.159 0.000 0.753 98 L CB -0.596 41.369 42.059 -0.157 0.000 0.890 98 L HN 0.184 nan 8.230 nan 0.000 0.432 99 K N 0.089 120.400 120.400 -0.148 0.000 2.057 99 K HA -0.190 4.131 4.320 0.001 0.000 0.207 99 K C 2.130 178.676 176.600 -0.090 0.000 1.049 99 K CA 1.277 57.527 56.287 -0.061 0.000 0.931 99 K CB -0.104 32.430 32.500 0.057 0.000 0.714 99 K HN 0.285 nan 8.250 nan 0.000 0.440 100 A N 1.601 124.332 122.820 -0.148 0.000 1.978 100 A HA -0.128 4.192 4.320 0.001 0.000 0.220 100 A C 1.921 179.383 177.584 -0.202 0.000 1.170 100 A CA 1.678 53.614 52.037 -0.168 0.000 0.636 100 A CB -0.666 18.204 19.000 -0.217 0.000 0.810 100 A HN 0.591 nan 8.150 nan 0.000 0.448 101 I N -5.227 115.177 120.570 -0.277 0.000 3.904 101 I HA 0.307 4.477 4.170 0.001 0.000 0.333 101 I C 0.431 176.476 176.117 -0.120 0.000 1.361 101 I CA 0.292 61.455 61.300 -0.228 0.000 1.116 101 I CB -0.389 37.406 38.000 -0.343 0.000 1.028 101 I HN 0.192 nan 8.210 nan 0.000 0.398 102 N N 1.920 120.568 118.700 -0.087 0.000 2.740 102 N HA -0.203 4.537 4.740 0.001 0.000 0.248 102 N C -0.167 175.341 175.510 -0.004 0.000 1.062 102 N CA 0.778 53.811 53.050 -0.028 0.000 0.704 102 N CB -0.858 37.627 38.487 -0.003 0.000 0.968 102 N HN 0.755 nan 8.380 nan 0.000 0.547 103 A N 0.241 123.037 122.820 -0.040 0.000 2.309 103 A HA 0.612 4.932 4.320 0.001 0.000 0.298 103 A C -1.004 176.575 177.584 -0.007 0.000 1.165 103 A CA -0.914 51.102 52.037 -0.034 0.000 0.821 103 A CB 0.921 19.869 19.000 -0.087 0.000 1.102 103 A HN 0.233 nan 8.150 nan 0.000 0.500 104 P HA 0.087 nan 4.420 nan 0.000 0.230 104 P C -0.101 177.205 177.300 0.011 0.000 1.168 104 P CA 0.605 63.743 63.100 0.063 0.000 0.793 104 P CB 0.274 32.076 31.700 0.169 0.000 0.851 105 V N 0.403 120.275 119.914 -0.070 0.000 2.577 105 V HA 0.588 4.709 4.120 0.001 0.000 0.303 105 V C -0.290 175.709 176.094 -0.158 0.000 1.042 105 V CA -1.203 61.009 62.300 -0.146 0.000 0.872 105 V CB 1.820 33.415 31.823 -0.381 0.000 0.998 105 V HN 0.022 nan 8.190 nan 0.000 0.423 106 A N 4.722 127.492 122.820 -0.083 0.000 2.269 106 A HA 0.691 5.012 4.320 0.001 0.000 0.302 106 A C -0.378 177.179 177.584 -0.044 0.000 1.266 106 A CA -0.344 51.671 52.037 -0.037 0.000 0.894 106 A CB 0.614 19.649 19.000 0.058 0.000 1.147 106 A HN 0.712 nan 8.150 nan 0.000 0.537 107 V N 4.704 124.572 119.914 -0.078 0.000 2.368 107 V HA 0.257 4.377 4.120 0.001 0.000 0.266 107 V C -0.027 175.908 176.094 -0.265 0.000 1.045 107 V CA -0.166 62.061 62.300 -0.122 0.000 0.899 107 V CB 0.835 32.653 31.823 -0.010 0.000 1.006 107 V HN 0.598 nan 8.190 nan 0.000 0.470 108 V N 4.324 124.043 119.914 -0.325 0.000 2.513 108 V HA 0.648 4.768 4.120 0.001 0.000 0.299 108 V C 0.085 175.635 176.094 -0.906 0.000 1.035 108 V CA -0.264 61.759 62.300 -0.461 0.000 0.889 108 V CB 2.016 33.781 31.823 -0.097 0.000 0.988 108 V HN 0.817 nan 8.190 nan 0.000 0.440 109 S N 2.593 117.656 115.700 -1.061 0.000 2.557 109 S HA 0.459 4.929 4.470 0.001 0.000 0.291 109 S C -0.709 173.563 174.600 -0.546 0.000 1.116 109 S CA -0.651 56.966 58.200 -0.971 0.000 0.992 109 S CB 1.571 64.182 63.200 -0.982 0.000 1.028 109 S HN 0.859 nan 8.310 nan 0.000 0.484 110 E N 2.883 123.011 120.200 -0.119 0.000 2.220 110 E HA 0.168 4.518 4.350 0.001 0.000 0.272 110 E C 0.622 177.098 176.600 -0.207 0.000 1.099 110 E CA 0.309 56.607 56.400 -0.170 0.000 0.907 110 E CB 0.557 30.210 29.700 -0.077 0.000 1.022 110 E HN 0.576 nan 8.360 nan 0.000 0.428 111 Q N 2.727 122.212 119.800 -0.525 0.000 2.319 111 Q HA 0.064 4.405 4.340 0.001 0.000 0.202 111 Q C -0.156 175.691 176.000 -0.255 0.000 0.896 111 Q CA 0.205 55.724 55.803 -0.474 0.000 0.942 111 Q CB 0.452 28.732 28.738 -0.763 0.000 1.083 111 Q HN 0.500 nan 8.270 nan 0.000 0.510 112 T N 1.654 116.050 114.554 -0.264 0.000 2.908 112 T HA -0.045 4.305 4.350 0.001 0.000 0.301 112 T C -0.118 174.517 174.700 -0.108 0.000 1.019 112 T CA 0.272 62.249 62.100 -0.205 0.000 1.152 112 T CB 0.043 68.587 68.868 -0.539 0.000 0.966 112 T HN 0.264 nan 8.240 nan 0.000 0.540 113 Y N -0.842 119.550 120.300 0.152 0.000 4.929 113 Y HA -0.257 4.293 4.550 0.001 0.000 0.253 113 Y C 1.400 177.331 175.900 0.052 0.000 0.946 113 Y CA 0.627 58.791 58.100 0.106 0.000 1.905 113 Y CB -2.928 35.612 38.460 0.133 0.000 1.400 113 Y HN 0.728 nan 8.280 nan 0.000 0.531 114 T N 1.446 116.089 114.554 0.149 0.000 2.937 114 T HA 0.346 4.696 4.350 0.001 0.000 0.316 114 T C 1.395 176.119 174.700 0.041 0.000 1.079 114 T CA 0.397 62.523 62.100 0.045 0.000 1.131 114 T CB 0.284 69.128 68.868 -0.041 0.000 1.000 114 T HN 0.454 nan 8.240 nan 0.000 0.549 115 I N 2.436 123.009 120.570 0.005 0.000 3.928 115 I HA 0.199 4.369 4.170 0.001 0.000 0.335 115 I C 1.928 178.053 176.117 0.012 0.000 1.325 115 I CA -0.237 61.072 61.300 0.015 0.000 1.107 115 I CB -0.205 37.800 38.000 0.008 0.000 1.014 115 I HN 0.706 nan 8.210 nan 0.000 0.400 116 Q N 2.051 121.828 119.800 -0.039 0.000 2.364 116 Q HA -0.041 4.299 4.340 0.001 0.000 0.207 116 Q C 1.361 177.417 176.000 0.094 0.000 0.970 116 Q CA 0.974 56.731 55.803 -0.076 0.000 0.888 116 Q CB -0.172 28.373 28.738 -0.321 0.000 0.951 116 Q HN 0.592 nan 8.270 nan 0.000 0.469 117 R N 0.682 121.221 120.500 0.065 0.000 2.509 117 R HA 0.251 4.591 4.340 0.001 0.000 0.300 117 R C 0.006 176.348 176.300 0.069 0.000 0.985 117 R CA -0.129 56.025 56.100 0.091 0.000 1.092 117 R CB 0.971 31.308 30.300 0.061 0.000 1.237 117 R HN 0.043 nan 8.270 nan 0.000 0.546 118 S N 0.798 116.535 115.700 0.062 0.000 2.562 118 S HA -0.019 4.451 4.470 0.001 0.000 0.281 118 S C 0.671 175.291 174.600 0.033 0.000 1.333 118 S CA -0.343 57.883 58.200 0.045 0.000 1.052 118 S CB 0.634 63.859 63.200 0.041 0.000 0.884 118 S HN 0.156 nan 8.310 nan 0.000 0.506 119 D N 2.051 122.465 120.400 0.022 0.000 2.347 119 D HA 0.038 4.679 4.640 0.001 0.000 0.213 119 D C 1.665 177.969 176.300 0.008 0.000 0.985 119 D CA 1.224 55.229 54.000 0.008 0.000 0.879 119 D CB 0.277 41.081 40.800 0.006 0.000 0.919 119 D HN 0.769 nan 8.370 nan 0.000 0.526 120 T N -3.081 111.483 114.554 0.017 0.000 3.010 120 T HA 0.356 4.706 4.350 0.001 0.000 0.252 120 T C 0.996 175.712 174.700 0.026 0.000 0.963 120 T CA -0.102 62.009 62.100 0.018 0.000 0.952 120 T CB 0.242 69.122 68.868 0.019 0.000 1.182 120 T HN 0.024 nan 8.240 nan 0.000 0.495 121 A N 2.814 125.652 122.820 0.029 0.000 2.488 121 A HA 0.458 4.778 4.320 0.001 0.000 0.249 121 A C 0.392 177.997 177.584 0.035 0.000 1.083 121 A CA -0.381 51.675 52.037 0.033 0.000 0.768 121 A CB -0.301 18.716 19.000 0.029 0.000 1.017 121 A HN 0.430 nan 8.150 nan 0.000 0.496 122 N N 2.139 120.870 118.700 0.051 0.000 2.438 122 N HA -0.013 4.727 4.740 0.001 0.000 0.267 122 N C 0.560 176.086 175.510 0.026 0.000 1.222 122 N CA -0.277 52.823 53.050 0.083 0.000 0.930 122 N CB 0.396 38.960 38.487 0.128 0.000 1.083 122 N HN 0.554 nan 8.380 nan 0.000 0.476 123 I N 4.127 124.634 120.570 -0.105 0.000 2.830 123 I HA -0.010 4.160 4.170 0.001 0.000 0.263 123 I C 0.769 176.683 176.117 -0.339 0.000 1.230 123 I CA 0.996 62.146 61.300 -0.249 0.000 1.480 123 I CB -0.291 37.520 38.000 -0.315 0.000 1.095 123 I HN 0.490 nan 8.210 nan 0.000 0.455 124 F N -0.019 119.977 119.950 0.076 0.000 2.754 124 F HA 0.171 4.698 4.527 0.000 0.000 0.297 124 F C 2.037 177.878 175.800 0.069 0.000 1.122 124 F CA 0.464 58.506 58.000 0.071 0.000 1.400 124 F CB -0.202 38.827 39.000 0.049 0.000 1.117 124 F HN -0.048 nan 8.300 nan 0.000 0.587 125 K N -1.201 119.312 120.400 0.188 0.000 2.544 125 K HA 0.096 4.417 4.320 0.001 0.000 0.213 125 K C -0.019 176.645 176.600 0.106 0.000 1.392 125 K CA 0.162 56.540 56.287 0.151 0.000 0.980 125 K CB 0.616 33.202 32.500 0.144 0.000 1.177 125 K HN -0.096 nan 8.250 nan 0.000 0.570 126 D N 2.466 122.904 120.400 0.062 0.000 2.463 126 D HA 0.004 4.645 4.640 0.001 0.000 0.224 126 D C -0.256 176.025 176.300 -0.032 0.000 1.174 126 D CA 0.147 54.168 54.000 0.036 0.000 0.829 126 D CB 0.258 41.081 40.800 0.038 0.000 0.993 126 D HN 0.230 nan 8.370 nan 0.000 0.497 127 K N 1.283 121.626 120.400 -0.095 0.000 2.276 127 K HA 0.277 4.597 4.320 0.001 0.000 0.259 127 K C -2.424 173.912 176.600 -0.440 0.000 1.001 127 K CA -1.013 55.140 56.287 -0.224 0.000 0.927 127 K CB 0.515 32.867 32.500 -0.246 0.000 0.969 127 K HN -0.163 nan 8.250 nan 0.000 0.490 128 P HA 0.117 nan 4.420 nan 0.000 0.278 128 P C -1.417 175.435 177.300 -0.747 0.000 1.266 128 P CA -0.350 62.504 63.100 -0.410 0.000 0.807 128 P CB 0.312 31.946 31.700 -0.110 0.000 1.094 129 Y N -0.701 119.563 120.300 -0.060 0.000 2.361 129 Y HA 0.373 4.923 4.550 0.000 0.000 0.337 129 Y C 0.255 176.235 175.900 0.134 0.000 0.965 129 Y CA -0.845 57.247 58.100 -0.014 0.000 1.091 129 Y CB 0.971 39.462 38.460 0.052 0.000 1.182 129 Y HN 0.118 nan 8.280 nan 0.000 0.450 130 F N 1.280 121.391 119.950 0.268 0.000 2.471 130 F HA 0.249 4.776 4.527 0.001 0.000 0.353 130 F C 1.208 177.231 175.800 0.373 0.000 1.113 130 F CA -1.386 56.727 58.000 0.189 0.000 1.262 130 F CB 0.328 39.170 39.000 -0.263 0.000 1.146 130 F HN 0.460 nan 8.300 nan 0.000 0.578 131 T N -1.491 113.339 114.554 0.460 0.000 2.766 131 T HA 0.078 4.428 4.350 0.001 0.000 0.295 131 T C 0.926 175.887 174.700 0.435 0.000 1.024 131 T CA -0.668 61.644 62.100 0.353 0.000 1.018 131 T CB 0.721 69.717 68.868 0.213 0.000 1.002 131 T HN 0.470 nan 8.240 nan 0.000 0.532 132 D N 0.396 120.963 120.400 0.278 0.000 2.123 132 D HA -0.079 4.562 4.640 0.001 0.000 0.196 132 D C 2.011 178.444 176.300 0.220 0.000 0.992 132 D CA 1.427 55.563 54.000 0.227 0.000 0.833 132 D CB -0.120 40.739 40.800 0.099 0.000 0.954 132 D HN 0.636 nan 8.370 nan 0.000 0.455 133 K N 0.464 120.958 120.400 0.156 0.000 2.097 133 K HA -0.090 4.231 4.320 0.001 0.000 0.205 133 K C 2.104 178.755 176.600 0.085 0.000 1.050 133 K CA 0.844 57.192 56.287 0.102 0.000 0.938 133 K CB 0.031 32.572 32.500 0.068 0.000 0.718 133 K HN 0.202 nan 8.250 nan 0.000 0.442 134 E N -0.386 119.871 120.200 0.095 0.000 2.106 134 E HA -0.190 4.160 4.350 0.001 0.000 0.192 134 E C 1.727 178.266 176.600 -0.102 0.000 0.984 134 E CA 1.053 57.424 56.400 -0.049 0.000 0.806 134 E CB -0.098 29.562 29.700 -0.068 0.000 0.750 134 E HN 0.365 nan 8.360 nan 0.000 0.458 135 W N 1.709 123.016 121.300 0.012 0.000 2.338 135 W HA -0.188 4.472 4.660 0.000 0.000 0.304 135 W C 1.946 178.443 176.519 -0.037 0.000 1.212 135 W CA 1.119 58.481 57.345 0.027 0.000 1.264 135 W CB -0.131 29.380 29.460 0.084 0.000 1.142 135 W HN 0.067 nan 8.180 nan 0.000 0.512 136 D N -0.137 120.382 120.400 0.198 0.000 2.097 136 D HA -0.178 4.462 4.640 0.001 0.000 0.195 136 D C 1.798 178.096 176.300 -0.004 0.000 0.989 136 D CA 1.620 55.670 54.000 0.085 0.000 0.827 136 D CB -0.602 40.234 40.800 0.060 0.000 0.966 136 D HN 0.267 nan 8.370 nan 0.000 0.456 137 E N 0.066 120.238 120.200 -0.048 0.000 2.070 137 E HA -0.151 4.200 4.350 0.001 0.000 0.197 137 E C 2.255 178.750 176.600 -0.176 0.000 1.004 137 E CA 0.926 57.258 56.400 -0.113 0.000 0.805 137 E CB 0.014 29.632 29.700 -0.138 0.000 0.744 137 E HN 0.062 nan 8.360 nan 0.000 0.451 138 V N 0.451 120.229 119.914 -0.227 0.000 2.307 138 V HA -0.290 3.830 4.120 0.001 0.000 0.245 138 V C 2.380 178.334 176.094 -0.233 0.000 1.045 138 V CA 1.537 63.653 62.300 -0.306 0.000 1.024 138 V CB -0.343 31.205 31.823 -0.458 0.000 0.651 138 V HN 0.493 nan 8.190 nan 0.000 0.449 139 C N -0.318 118.913 119.300 -0.115 0.000 2.446 139 C HA -0.128 4.332 4.460 0.001 0.000 0.277 139 C C 2.748 177.681 174.990 -0.096 0.000 1.275 139 C CA 0.822 59.798 59.018 -0.071 0.000 1.727 139 C CB -0.939 26.822 27.740 0.034 0.000 2.010 139 C HN 0.533 nan 8.230 nan 0.000 0.486 140 K N 0.622 120.968 120.400 -0.090 0.000 2.026 140 K HA -0.093 4.227 4.320 0.001 0.000 0.208 140 K C 2.268 178.785 176.600 -0.139 0.000 1.048 140 K CA 1.708 57.941 56.287 -0.090 0.000 0.929 140 K CB -0.586 31.867 32.500 -0.079 0.000 0.713 140 K HN 0.586 nan 8.250 nan 0.000 0.439 141 G N 1.432 110.097 108.800 -0.226 0.000 2.446 141 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 141 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 141 G C 1.493 176.005 174.900 -0.646 0.000 1.168 141 G CA 0.732 45.600 45.100 -0.386 0.000 0.771 141 G HN 0.101 nan 8.290 nan 0.000 0.551 142 L N 0.330 121.236 121.223 -0.529 0.000 2.093 142 L HA -0.048 4.292 4.340 0.001 0.000 0.208 142 L C 2.743 179.485 176.870 -0.214 0.000 1.085 142 L CA 0.705 55.275 54.840 -0.451 0.000 0.755 142 L CB -0.432 41.490 42.059 -0.229 0.000 0.904 142 L HN 0.106 nan 8.230 nan 0.000 0.435 143 N N -0.545 118.080 118.700 -0.124 0.000 2.104 143 N HA -0.249 4.492 4.740 0.001 0.000 0.190 143 N C 1.866 177.385 175.510 0.014 0.000 1.024 143 N CA 1.464 54.495 53.050 -0.032 0.000 0.853 143 N CB -0.439 38.042 38.487 -0.010 0.000 1.008 143 N HN 0.372 nan 8.380 nan 0.000 0.424 144 H N 0.136 119.141 119.070 -0.107 0.000 2.353 144 H HA -0.084 4.473 4.556 0.001 0.000 0.300 144 H C 1.442 176.804 175.328 0.056 0.000 1.090 144 H CA 1.528 57.554 56.048 -0.036 0.000 1.327 144 H CB -0.341 29.388 29.762 -0.056 0.000 1.383 144 H HN 0.185 nan 8.280 nan 0.000 0.508 145 Y N -0.037 120.091 120.300 -0.287 0.000 2.151 145 Y HA -0.129 4.421 4.550 0.000 0.000 0.284 145 Y C 2.876 178.653 175.900 -0.205 0.000 1.166 145 Y CA 1.195 58.962 58.100 -0.555 0.000 1.163 145 Y CB -1.215 36.594 38.460 -1.085 0.000 0.974 145 Y HN 0.391 nan 8.280 nan 0.000 0.511 146 G N -0.462 108.358 108.800 0.035 0.000 2.418 146 G HA2 -0.232 3.728 3.960 0.001 0.000 0.217 146 G HA3 -0.232 3.728 3.960 0.001 0.000 0.217 146 G C 1.582 176.526 174.900 0.074 0.000 1.158 146 G CA 0.909 46.052 45.100 0.071 0.000 0.771 146 G HN 0.428 nan 8.290 nan 0.000 0.545 147 E N 0.030 120.251 120.200 0.035 0.000 2.051 147 E HA -0.062 4.289 4.350 0.001 0.000 0.192 147 E C 2.498 179.116 176.600 0.031 0.000 0.991 147 E CA 0.643 57.061 56.400 0.031 0.000 0.799 147 E CB -0.158 29.571 29.700 0.048 0.000 0.748 147 E HN 0.473 nan 8.360 nan 0.000 0.449 148 I N 1.136 121.706 120.570 0.000 0.000 2.163 148 I HA -0.298 3.873 4.170 0.001 0.000 0.243 148 I C 2.524 178.796 176.117 0.258 0.000 1.085 148 I CA 1.098 62.462 61.300 0.106 0.000 1.347 148 I CB -0.297 37.796 38.000 0.156 0.000 1.044 148 I HN 0.104 nan 8.210 nan 0.000 0.408 149 A N 0.604 123.595 122.820 0.285 0.000 1.930 149 A HA -0.115 4.206 4.320 0.001 0.000 0.217 149 A C 2.558 180.265 177.584 0.204 0.000 1.175 149 A CA 1.583 53.775 52.037 0.259 0.000 0.627 149 A CB -0.807 18.346 19.000 0.256 0.000 0.815 149 A HN 0.427 nan 8.150 nan 0.000 0.443 150 A N 0.305 123.203 122.820 0.130 0.000 1.948 150 A HA -0.247 4.073 4.320 0.001 0.000 0.220 150 A C 2.067 179.669 177.584 0.031 0.000 1.177 150 A CA 1.999 54.079 52.037 0.072 0.000 0.636 150 A CB -0.523 18.506 19.000 0.048 0.000 0.815 150 A HN 0.586 nan 8.150 nan 0.000 0.449 151 K N -1.662 118.733 120.400 -0.009 0.000 2.103 151 K HA -0.177 4.143 4.320 0.001 0.000 0.207 151 K C 1.214 177.633 176.600 -0.301 0.000 1.048 151 K CA 1.823 57.991 56.287 -0.197 0.000 0.930 151 K CB -0.326 31.962 32.500 -0.352 0.000 0.716 151 K HN 0.724 nan 8.250 nan 0.000 0.444 152 Y N -0.290 119.988 120.300 -0.036 0.000 2.468 152 Y HA 0.180 4.731 4.550 0.000 0.000 0.268 152 Y C 1.283 177.162 175.900 -0.035 0.000 1.177 152 Y CA 0.152 58.223 58.100 -0.049 0.000 1.265 152 Y CB 0.687 39.096 38.460 -0.084 0.000 1.103 152 Y HN 0.215 nan 8.280 nan 0.000 0.522 153 G N 0.828 109.684 108.800 0.094 0.000 2.160 153 G HA2 -0.279 3.682 3.960 0.001 0.000 0.251 153 G HA3 -0.279 3.682 3.960 0.001 0.000 0.251 153 G C -0.195 174.749 174.900 0.072 0.000 1.008 153 G CA 0.046 45.185 45.100 0.064 0.000 0.724 153 G HN 0.287 nan 8.290 nan 0.000 0.514 154 L N -0.754 120.524 121.223 0.092 0.000 2.334 154 L HA 0.646 4.986 4.340 0.001 0.000 0.272 154 L C 0.522 177.438 176.870 0.076 0.000 1.020 154 L CA -0.985 53.894 54.840 0.065 0.000 0.812 154 L CB 1.564 43.640 42.059 0.028 0.000 1.264 154 L HN 0.011 nan 8.230 nan 0.000 0.439 155 K N 1.093 121.531 120.400 0.064 0.000 2.207 155 K HA 0.526 4.847 4.320 0.001 0.000 0.255 155 K C -1.170 175.476 176.600 0.077 0.000 0.941 155 K CA -0.768 55.565 56.287 0.077 0.000 0.825 155 K CB 2.511 35.058 32.500 0.078 0.000 1.119 155 K HN 0.193 nan 8.250 nan 0.000 0.430 156 V N 2.261 122.236 119.914 0.101 0.000 2.406 156 V HA 0.356 4.476 4.120 0.001 0.000 0.272 156 V C -0.254 175.889 176.094 0.082 0.000 1.043 156 V CA -0.550 61.810 62.300 0.101 0.000 0.915 156 V CB 1.045 32.931 31.823 0.105 0.000 0.988 156 V HN 0.882 nan 8.190 nan 0.000 0.466 157 A N 5.273 128.119 122.820 0.043 0.000 2.285 157 A HA 0.579 4.899 4.320 0.001 0.000 0.310 157 A C -0.970 176.624 177.584 0.017 0.000 1.266 157 A CA -0.509 51.559 52.037 0.052 0.000 0.832 157 A CB 0.268 19.279 19.000 0.019 0.000 1.163 157 A HN 0.778 nan 8.150 nan 0.000 0.499 158 Y N 3.262 123.576 120.300 0.024 0.000 2.436 158 Y HA 0.226 4.776 4.550 0.000 0.000 0.336 158 Y C 0.445 176.380 175.900 0.059 0.000 1.049 158 Y CA 0.393 58.505 58.100 0.020 0.000 1.294 158 Y CB 0.367 38.843 38.460 0.026 0.000 1.179 158 Y HN 0.711 nan 8.280 nan 0.000 0.520 159 H N 6.621 125.248 119.070 -0.737 0.000 2.818 159 H HA 0.153 4.710 4.556 0.001 0.000 0.269 159 H C -0.536 174.591 175.328 -0.334 0.000 1.277 159 H CA -0.800 54.967 56.048 -0.468 0.000 1.290 159 H CB -0.646 28.858 29.762 -0.429 0.000 1.479 159 H HN 0.902 nan 8.280 nan 0.000 0.507 160 H N 2.355 121.615 119.070 0.317 0.000 3.001 160 H HA 0.256 4.812 4.556 0.001 0.000 0.334 160 H C -0.202 175.290 175.328 0.273 0.000 1.034 160 H CA 0.412 56.665 56.048 0.342 0.000 1.420 160 H CB 0.561 30.495 29.762 0.287 0.000 1.405 160 H HN 0.583 nan 8.280 nan 0.000 0.593 164 T N -2.808 111.717 114.554 -0.049 0.000 2.938 164 T HA 0.589 4.939 4.350 0.001 0.000 0.285 164 T C 1.609 176.147 174.700 -0.271 0.000 1.028 164 T CA 0.477 62.515 62.100 -0.104 0.000 1.005 164 T CB 1.683 70.522 68.868 -0.048 0.000 1.157 164 T HN 0.538 nan 8.240 nan 0.000 0.550 165 G N -0.257 108.186 108.800 -0.594 0.000 2.559 165 G HA2 0.161 4.121 3.960 0.001 0.000 0.216 165 G HA3 0.161 4.121 3.960 0.001 0.000 0.216 165 G C 0.527 175.034 174.900 -0.655 0.000 1.126 165 G CA 0.162 44.510 45.100 -1.253 0.000 0.778 165 G HN 0.765 nan 8.290 nan 0.000 0.543 166 I N 0.200 120.627 120.570 -0.238 0.000 2.623 166 I HA 0.260 4.430 4.170 0.001 0.000 0.275 166 I C 0.565 176.804 176.117 0.204 0.000 1.108 166 I CA -0.220 61.123 61.300 0.071 0.000 1.120 166 I CB 1.592 39.647 38.000 0.092 0.000 1.249 166 I HN 0.091 nan 8.210 nan 0.000 0.500 167 Q N 2.754 122.660 119.800 0.177 0.000 2.619 167 Q HA 0.093 4.434 4.340 0.001 0.000 0.230 167 Q C 0.919 177.065 176.000 0.243 0.000 0.871 167 Q CA 0.378 56.318 55.803 0.228 0.000 0.934 167 Q CB 0.785 29.611 28.738 0.147 0.000 1.183 167 Q HN 0.657 nan 8.270 nan 0.000 0.631 168 T N -1.107 113.563 114.554 0.193 0.000 2.828 168 T HA 0.134 4.484 4.350 0.001 0.000 0.290 168 T C 0.840 175.628 174.700 0.147 0.000 1.019 168 T CA -0.169 62.032 62.100 0.168 0.000 1.031 168 T CB 1.296 70.256 68.868 0.153 0.000 1.001 168 T HN 0.299 nan 8.240 nan 0.000 0.531 169 K N 0.481 120.953 120.400 0.120 0.000 2.063 169 K HA -0.202 4.119 4.320 0.001 0.000 0.208 169 K C 1.984 178.658 176.600 0.124 0.000 1.048 169 K CA 1.889 58.244 56.287 0.113 0.000 0.928 169 K CB -0.230 32.331 32.500 0.101 0.000 0.713 169 K HN 0.731 nan 8.250 nan 0.000 0.442 170 E N 0.798 121.060 120.200 0.104 0.000 2.077 170 E HA -0.176 4.175 4.350 0.001 0.000 0.193 170 E C 1.846 178.489 176.600 0.072 0.000 0.989 170 E CA 1.684 58.130 56.400 0.076 0.000 0.800 170 E CB 0.011 29.744 29.700 0.054 0.000 0.746 170 E HN 0.424 nan 8.360 nan 0.000 0.452 171 E N -0.158 120.119 120.200 0.129 0.000 2.077 171 E HA -0.151 4.199 4.350 0.001 0.000 0.193 171 E C 2.019 178.766 176.600 0.245 0.000 0.989 171 E CA 1.592 58.124 56.400 0.220 0.000 0.800 171 E CB -0.119 29.773 29.700 0.320 0.000 0.746 171 E HN 0.213 nan 8.360 nan 0.000 0.452 172 T N 1.341 116.004 114.554 0.182 0.000 2.788 172 T HA -0.148 4.202 4.350 0.001 0.000 0.268 172 T C 1.234 175.945 174.700 0.018 0.000 1.044 172 T CA 1.385 63.553 62.100 0.113 0.000 1.139 172 T CB -0.292 68.634 68.868 0.096 0.000 0.867 172 T HN 0.108 nan 8.240 nan 0.000 0.454 173 D N 0.858 121.320 120.400 0.105 0.000 2.104 173 D HA -0.092 4.548 4.640 0.001 0.000 0.194 173 D C 2.219 178.541 176.300 0.036 0.000 0.994 173 D CA 0.967 55.062 54.000 0.158 0.000 0.830 173 D CB -0.312 40.595 40.800 0.178 0.000 0.959 173 D HN 0.324 nan 8.370 nan 0.000 0.452 174 R N -0.006 120.478 120.500 -0.026 0.000 2.081 174 R HA -0.105 4.236 4.340 0.001 0.000 0.235 174 R C 1.197 177.484 176.300 -0.021 0.000 1.131 174 R CA 0.315 56.328 56.100 -0.145 0.000 0.960 174 R CB -0.403 29.602 30.300 -0.491 0.000 0.856 174 R HN 0.089 nan 8.270 nan 0.000 0.436 178 N N 1.295 120.004 118.700 0.015 0.000 2.238 178 N HA 0.140 4.880 4.740 0.001 0.000 0.235 178 N C -0.188 175.335 175.510 0.021 0.000 1.209 178 N CA 1.015 54.079 53.050 0.022 0.000 0.879 178 N CB 1.470 39.979 38.487 0.037 0.000 1.136 178 N HN 0.668 nan 8.380 nan 0.000 0.517 179 T N -2.486 112.075 114.554 0.012 0.000 2.916 179 T HA 0.261 4.611 4.350 0.001 0.000 0.292 179 T C -0.674 174.034 174.700 0.012 0.000 1.055 179 T CA -0.782 61.320 62.100 0.003 0.000 1.009 179 T CB 2.724 71.585 68.868 -0.011 0.000 1.118 179 T HN -0.210 nan 8.240 nan 0.000 0.497 180 D N 1.603 122.011 120.400 0.013 0.000 2.343 180 D HA 0.278 4.918 4.640 0.001 0.000 0.255 180 D C -1.525 174.794 176.300 0.030 0.000 1.187 180 D CA -2.246 51.767 54.000 0.022 0.000 0.875 180 D CB 1.593 42.406 40.800 0.022 0.000 1.136 180 D HN 0.156 nan 8.370 nan 0.000 0.469 181 P HA -0.069 nan 4.420 nan 0.000 0.222 181 P C 0.776 178.106 177.300 0.049 0.000 1.147 181 P CA 1.028 64.156 63.100 0.047 0.000 0.790 181 P CB 0.293 32.023 31.700 0.050 0.000 0.780 182 K N -0.854 119.571 120.400 0.042 0.000 2.288 182 K HA 0.047 4.368 4.320 0.001 0.000 0.201 182 K C 1.691 178.319 176.600 0.047 0.000 1.048 182 K CA 0.881 57.193 56.287 0.043 0.000 0.956 182 K CB -0.186 32.336 32.500 0.036 0.000 0.746 182 K HN 0.233 nan 8.250 nan 0.000 0.461 183 L N -0.191 121.059 121.223 0.045 0.000 2.500 183 L HA 0.132 4.472 4.340 0.001 0.000 0.219 183 L C 0.162 177.064 176.870 0.052 0.000 1.057 183 L CA -0.042 54.826 54.840 0.047 0.000 0.854 183 L CB 0.793 42.873 42.059 0.035 0.000 1.078 183 L HN -0.193 nan 8.230 nan 0.000 0.480 184 V N 0.575 120.519 119.914 0.050 0.000 2.407 184 V HA 0.650 4.770 4.120 0.001 0.000 0.291 184 V C 0.300 176.441 176.094 0.079 0.000 1.018 184 V CA -0.608 61.729 62.300 0.061 0.000 0.842 184 V CB 1.116 32.960 31.823 0.036 0.000 0.996 184 V HN 0.173 nan 8.190 nan 0.000 0.426 185 G N 3.060 111.922 108.800 0.103 0.000 2.552 185 G HA2 0.691 4.652 3.960 0.001 0.000 0.318 185 G HA3 0.691 4.652 3.960 0.001 0.000 0.318 185 G C -1.412 173.577 174.900 0.148 0.000 1.240 185 G CA -0.676 44.496 45.100 0.121 0.000 1.002 185 G HN 0.537 nan 8.290 nan 0.000 0.493 186 L N -0.268 121.054 121.223 0.165 0.000 2.329 186 L HA 0.634 4.974 4.340 0.001 0.000 0.279 186 L C -0.755 176.236 176.870 0.202 0.000 1.014 186 L CA -0.996 53.964 54.840 0.200 0.000 0.814 186 L CB 1.778 43.956 42.059 0.198 0.000 1.257 186 L HN 0.361 nan 8.230 nan 0.000 0.424 187 L N 5.675 126.991 121.223 0.155 0.000 2.268 187 L HA 0.327 4.668 4.340 0.001 0.000 0.289 187 L C -1.283 175.664 176.870 0.128 0.000 1.064 187 L CA 0.026 54.887 54.840 0.035 0.000 0.824 187 L CB 0.289 42.205 42.059 -0.237 0.000 1.202 187 L HN 0.628 nan 8.230 nan 0.000 0.433 188 Y N 5.073 125.429 120.300 0.093 0.000 2.404 188 Y HA 0.373 4.923 4.550 0.001 0.000 0.344 188 Y C -0.468 175.560 175.900 0.214 0.000 0.995 188 Y CA -0.358 57.887 58.100 0.240 0.000 1.201 188 Y CB 0.537 39.105 38.460 0.180 0.000 1.151 188 Y HN 0.666 nan 8.280 nan 0.000 0.517 189 D N 4.723 125.010 120.400 -0.188 0.000 2.471 189 D HA 0.088 4.729 4.640 0.001 0.000 0.245 189 D C 0.841 176.988 176.300 -0.256 0.000 1.116 189 D CA 0.030 53.903 54.000 -0.211 0.000 0.853 189 D CB 1.706 42.373 40.800 -0.222 0.000 1.123 189 D HN 0.794 nan 8.370 nan 0.000 0.540 190 T N 0.640 115.017 114.554 -0.296 0.000 2.759 190 T HA -0.090 4.261 4.350 0.001 0.000 0.269 190 T C 1.800 176.460 174.700 -0.067 0.000 1.042 190 T CA 1.275 63.226 62.100 -0.248 0.000 1.140 190 T CB -0.205 68.509 68.868 -0.257 0.000 0.864 190 T HN 0.375 nan 8.240 nan 0.000 0.455 191 G N 0.245 109.036 108.800 -0.015 0.000 2.408 191 G HA2 -0.097 3.863 3.960 0.001 0.000 0.215 191 G HA3 -0.097 3.863 3.960 0.001 0.000 0.215 191 G C 1.568 176.540 174.900 0.119 0.000 1.156 191 G CA 0.285 45.402 45.100 0.029 0.000 0.793 191 G HN 0.558 nan 8.290 nan 0.000 0.535 192 H N -0.301 118.819 119.070 0.083 0.000 2.387 192 H HA -0.026 4.530 4.556 0.000 0.000 0.299 192 H C 2.481 177.983 175.328 0.290 0.000 1.090 192 H CA 1.348 57.506 56.048 0.184 0.000 1.332 192 H CB 0.132 29.931 29.762 0.063 0.000 1.386 192 H HN 0.340 nan 8.280 nan 0.000 0.516 193 I N 0.924 121.744 120.570 0.417 0.000 2.333 193 I HA -0.094 4.076 4.170 0.001 0.000 0.246 193 I C 2.527 178.797 176.117 0.255 0.000 1.106 193 I CA 1.077 62.554 61.300 0.295 0.000 1.411 193 I CB -0.528 37.577 38.000 0.175 0.000 1.082 193 I HN 0.108 nan 8.210 nan 0.000 0.420 194 A N -0.328 122.640 122.820 0.247 0.000 1.908 194 A HA -0.167 4.153 4.320 0.001 0.000 0.218 194 A C 2.355 180.071 177.584 0.220 0.000 1.181 194 A CA 2.261 54.442 52.037 0.240 0.000 0.627 194 A CB -1.182 17.934 19.000 0.193 0.000 0.818 194 A HN 0.306 nan 8.150 nan 0.000 0.445 195 V N -0.671 119.391 119.914 0.247 0.000 2.488 195 V HA -0.147 3.973 4.120 0.001 0.000 0.246 195 V C 2.776 179.025 176.094 0.259 0.000 1.046 195 V CA 2.060 64.514 62.300 0.256 0.000 1.053 195 V CB -0.471 31.523 31.823 0.285 0.000 0.679 195 V HN 0.681 nan 8.190 nan 0.000 0.458 196 S N 0.104 115.956 115.700 0.252 0.000 2.348 196 S HA -0.199 4.271 4.470 0.001 0.000 0.221 196 S C 1.501 176.218 174.600 0.194 0.000 1.033 196 S CA 2.184 60.521 58.200 0.229 0.000 1.010 196 S CB -0.170 63.172 63.200 0.236 0.000 0.891 196 S HN 0.647 nan 8.310 nan 0.000 0.442 197 D N -1.072 119.435 120.400 0.178 0.000 2.474 197 D HA 0.321 4.961 4.640 0.001 0.000 0.213 197 D C 1.061 177.434 176.300 0.122 0.000 1.120 197 D CA 0.762 54.847 54.000 0.141 0.000 0.836 197 D CB 0.557 41.436 40.800 0.132 0.000 1.019 197 D HN 0.504 nan 8.370 nan 0.000 0.507 198 G N 1.367 110.250 108.800 0.138 0.000 2.153 198 G HA2 -0.230 3.731 3.960 0.001 0.000 0.252 198 G HA3 -0.230 3.731 3.960 0.001 0.000 0.252 198 G C -0.146 174.819 174.900 0.109 0.000 0.994 198 G CA 0.500 45.669 45.100 0.115 0.000 0.698 198 G HN 0.389 nan 8.290 nan 0.000 0.521 199 D N -1.081 119.400 120.400 0.135 0.000 2.836 199 D HA 0.471 5.111 4.640 0.001 0.000 0.215 199 D C -0.108 176.294 176.300 0.170 0.000 1.255 199 D CA -0.498 53.552 54.000 0.084 0.000 0.822 199 D CB 1.269 42.087 40.800 0.029 0.000 1.656 199 D HN 0.287 nan 8.370 nan 0.000 0.511 203 L N 0.432 121.706 121.223 0.085 0.000 2.042 203 L HA -0.034 4.307 4.340 0.001 0.000 0.210 203 L C 2.127 179.044 176.870 0.079 0.000 1.076 203 L CA 2.670 57.595 54.840 0.142 0.000 0.749 203 L CB -0.536 41.655 42.059 0.219 0.000 0.893 203 L HN 0.522 nan 8.230 nan 0.000 0.432 204 L N -0.079 121.128 121.223 -0.027 0.000 2.017 204 L HA -0.200 4.140 4.340 0.001 0.000 0.208 204 L C 2.263 179.036 176.870 -0.162 0.000 1.073 204 L CA 1.751 56.408 54.840 -0.304 0.000 0.745 204 L CB -1.032 40.723 42.059 -0.506 0.000 0.894 204 L HN 0.372 nan 8.230 nan 0.000 0.432 205 N N -0.062 118.569 118.700 -0.115 0.000 2.166 205 N HA -0.114 4.627 4.740 0.001 0.000 0.186 205 N C 1.780 177.209 175.510 -0.134 0.000 1.019 205 N CA 1.457 54.444 53.050 -0.104 0.000 0.856 205 N CB -0.335 38.102 38.487 -0.085 0.000 0.993 205 N HN 0.522 nan 8.380 nan 0.000 0.426 206 A N 0.167 122.872 122.820 -0.192 0.000 1.969 206 A HA -0.087 4.233 4.320 0.001 0.000 0.218 206 A C 0.902 178.141 177.584 -0.574 0.000 1.169 206 A CA 1.153 52.944 52.037 -0.410 0.000 0.635 206 A CB -0.204 18.483 19.000 -0.521 0.000 0.810 206 A HN 0.352 nan 8.150 nan 0.000 0.445 207 H N -2.180 116.884 119.070 -0.011 0.000 2.665 207 H HA 0.166 4.722 4.556 0.001 0.000 0.248 207 H C 1.067 176.391 175.328 -0.006 0.000 1.175 207 H CA -0.341 55.712 56.048 0.009 0.000 0.952 207 H CB 0.149 29.936 29.762 0.042 0.000 1.883 207 H HN 0.399 nan 8.280 nan 0.000 0.623 208 I N 2.621 123.205 120.570 0.024 0.000 2.248 208 I HA -0.288 3.883 4.170 0.001 0.000 0.248 208 I C 2.183 178.332 176.117 0.053 0.000 1.107 208 I CA 1.818 63.114 61.300 -0.006 0.000 1.373 208 I CB -0.086 37.887 38.000 -0.044 0.000 1.055 208 I HN 0.281 nan 8.210 nan 0.000 0.418 209 D N -0.158 120.283 120.400 0.068 0.000 2.263 209 D HA -0.227 4.413 4.640 0.001 0.000 0.208 209 D C 1.627 177.992 176.300 0.108 0.000 0.971 209 D CA 0.991 55.040 54.000 0.082 0.000 0.867 209 D CB -0.480 40.361 40.800 0.068 0.000 0.929 209 D HN 0.365 nan 8.370 nan 0.000 0.492 210 R N 0.318 120.897 120.500 0.131 0.000 2.362 210 R HA 0.209 4.550 4.340 0.001 0.000 0.227 210 R C 0.164 176.556 176.300 0.154 0.000 0.905 210 R CA -0.172 56.007 56.100 0.133 0.000 1.067 210 R CB 0.516 30.890 30.300 0.123 0.000 1.078 210 R HN 0.108 nan 8.270 nan 0.000 0.516 211 V N 2.767 122.778 119.914 0.161 0.000 2.446 211 V HA -0.004 4.116 4.120 0.001 0.000 0.276 211 V C 1.482 177.756 176.094 0.300 0.000 1.030 211 V CA 0.187 62.599 62.300 0.186 0.000 1.033 211 V CB 1.287 33.153 31.823 0.071 0.000 0.993 211 V HN 0.093 nan 8.190 nan 0.000 0.477 212 V N 1.506 121.612 119.914 0.320 0.000 3.556 212 V HA 0.473 4.593 4.120 0.001 0.000 0.287 212 V C 0.240 176.627 176.094 0.489 0.000 1.422 212 V CA 0.272 62.792 62.300 0.366 0.000 1.038 212 V CB -0.279 31.679 31.823 0.225 0.000 0.850 212 V HN 0.855 nan 8.190 nan 0.000 0.437 213 H N -0.909 118.340 119.070 0.300 0.000 3.085 213 H HA 0.766 5.323 4.556 0.001 0.000 0.356 213 H C -1.716 173.708 175.328 0.160 0.000 1.178 213 H CA -0.219 55.989 56.048 0.267 0.000 1.214 213 H CB 2.302 32.139 29.762 0.126 0.000 1.881 213 H HN 0.036 nan 8.280 nan 0.000 0.538 214 V N 4.416 124.308 119.914 -0.036 0.000 2.656 214 V HA 0.317 4.437 4.120 0.001 0.000 0.307 214 V C -0.531 175.638 176.094 0.126 0.000 1.051 214 V CA -0.652 61.670 62.300 0.036 0.000 0.893 214 V CB 1.791 33.580 31.823 -0.056 0.000 0.999 214 V HN 0.840 nan 8.190 nan 0.000 0.426 215 H N 4.278 123.383 119.070 0.058 0.000 2.511 215 H HA 0.441 4.997 4.556 0.000 0.000 0.328 215 H C -1.251 174.273 175.328 0.327 0.000 1.044 215 H CA -0.774 55.327 56.048 0.089 0.000 1.212 215 H CB 1.489 31.259 29.762 0.013 0.000 1.428 215 H HN 0.429 nan 8.280 nan 0.000 0.483 216 F N 3.393 123.436 119.950 0.155 0.000 2.368 216 F HA 0.210 4.737 4.527 0.000 0.000 0.362 216 F C 0.478 176.301 175.800 0.039 0.000 1.137 216 F CA -0.613 57.472 58.000 0.142 0.000 1.161 216 F CB 0.583 39.555 39.000 -0.047 0.000 1.265 216 F HN 0.326 nan 8.300 nan 0.000 0.530 217 K N 3.408 123.962 120.400 0.257 0.000 2.483 217 K HA 0.257 4.577 4.320 0.001 0.000 0.256 217 K C -0.914 175.797 176.600 0.186 0.000 0.961 217 K CA -0.561 55.770 56.287 0.073 0.000 0.873 217 K CB 1.092 33.500 32.500 -0.153 0.000 1.107 217 K HN 0.404 nan 8.250 nan 0.000 0.432 218 D N 2.163 122.691 120.400 0.212 0.000 2.348 218 D HA 0.334 4.974 4.640 0.001 0.000 0.249 218 D C -0.971 175.451 176.300 0.202 0.000 1.110 218 D CA -0.398 53.748 54.000 0.244 0.000 0.967 218 D CB 1.590 42.505 40.800 0.191 0.000 1.139 218 D HN 0.197 nan 8.370 nan 0.000 0.466 219 V N 2.477 122.470 119.914 0.132 0.000 2.656 219 V HA 0.411 4.531 4.120 0.001 0.000 0.307 219 V C 0.038 176.159 176.094 0.045 0.000 1.051 219 V CA -0.840 61.539 62.300 0.132 0.000 0.893 219 V CB 1.940 33.835 31.823 0.119 0.000 0.999 219 V HN 0.414 nan 8.190 nan 0.000 0.426 220 R N 3.033 123.542 120.500 0.014 0.000 2.235 220 R HA 0.333 4.673 4.340 0.001 0.000 0.338 220 R C 1.214 177.499 176.300 -0.025 0.000 1.087 220 R CA -0.417 55.675 56.100 -0.012 0.000 0.948 220 R CB 0.825 31.110 30.300 -0.026 0.000 1.099 220 R HN 0.620 nan 8.270 nan 0.000 0.483 221 R N 1.504 121.996 120.500 -0.013 0.000 2.091 221 R HA -0.179 4.162 4.340 0.001 0.000 0.238 221 R C 2.011 178.291 176.300 -0.034 0.000 1.136 221 R CA 2.371 58.462 56.100 -0.015 0.000 0.959 221 R CB 0.016 30.315 30.300 -0.001 0.000 0.856 221 R HN 0.617 nan 8.270 nan 0.000 0.437 222 S N 0.332 116.013 115.700 -0.033 0.000 2.382 222 S HA -0.113 4.358 4.470 0.001 0.000 0.228 222 S C 1.724 176.290 174.600 -0.055 0.000 1.027 222 S CA 0.860 59.036 58.200 -0.041 0.000 0.991 222 S CB -0.116 63.064 63.200 -0.032 0.000 0.823 222 S HN 0.224 nan 8.310 nan 0.000 0.469 223 K N 1.418 121.784 120.400 -0.058 0.000 2.057 223 K HA 0.012 4.332 4.320 0.001 0.000 0.206 223 K C 2.256 178.802 176.600 -0.091 0.000 1.050 223 K CA 1.434 57.677 56.287 -0.073 0.000 0.935 223 K CB -0.734 31.721 32.500 -0.075 0.000 0.715 223 K HN 0.721 nan 8.250 nan 0.000 0.439 224 E N 1.480 121.625 120.200 -0.092 0.000 2.049 224 E HA -0.244 4.106 4.350 0.001 0.000 0.198 224 E C 1.718 178.223 176.600 -0.160 0.000 1.007 224 E CA 1.559 57.904 56.400 -0.092 0.000 0.809 224 E CB 0.087 29.756 29.700 -0.052 0.000 0.749 224 E HN 0.348 nan 8.360 nan 0.000 0.450 225 E N 0.163 120.285 120.200 -0.131 0.000 2.058 225 E HA -0.227 4.123 4.350 0.001 0.000 0.194 225 E C 2.147 178.645 176.600 -0.169 0.000 0.997 225 E CA 1.621 57.932 56.400 -0.149 0.000 0.801 225 E CB -0.061 29.584 29.700 -0.092 0.000 0.746 225 E HN 0.373 nan 8.360 nan 0.000 0.450 226 E N 0.027 120.152 120.200 -0.125 0.000 2.051 226 E HA -0.178 4.172 4.350 0.001 0.000 0.192 226 E C 2.268 178.795 176.600 -0.121 0.000 0.991 226 E CA 1.208 57.545 56.400 -0.106 0.000 0.799 226 E CB -0.154 29.501 29.700 -0.075 0.000 0.748 226 E HN 0.288 nan 8.360 nan 0.000 0.449 227 C N 0.656 119.884 119.300 -0.119 0.000 2.413 227 C HA -0.130 4.331 4.460 0.001 0.000 0.276 227 C C 2.655 177.510 174.990 -0.225 0.000 1.248 227 C CA 0.684 59.666 59.018 -0.060 0.000 1.742 227 C CB -0.877 26.913 27.740 0.083 0.000 2.017 227 C HN 0.388 nan 8.230 nan 0.000 0.481 228 R N 0.936 121.026 120.500 -0.683 0.000 2.066 228 R HA -0.087 4.253 4.340 0.001 0.000 0.232 228 R C 2.311 178.360 176.300 -0.418 0.000 1.131 228 R CA 1.574 57.013 56.100 -1.102 0.000 0.955 228 R CB -0.436 29.232 30.300 -1.054 0.000 0.851 228 R HN 0.475 nan 8.270 nan 0.000 0.432 229 A N 1.051 123.711 122.820 -0.267 0.000 1.978 229 A HA -0.177 4.144 4.320 0.001 0.000 0.220 229 A C 1.810 179.343 177.584 -0.085 0.000 1.170 229 A CA 1.576 53.529 52.037 -0.140 0.000 0.636 229 A CB -0.214 18.720 19.000 -0.110 0.000 0.810 229 A HN 0.324 nan 8.150 nan 0.000 0.448 230 K N -1.641 118.716 120.400 -0.071 0.000 2.393 230 K HA 0.239 4.559 4.320 0.001 0.000 0.193 230 K C 0.867 177.481 176.600 0.022 0.000 1.026 230 K CA 0.414 56.688 56.287 -0.021 0.000 1.064 230 K CB 0.045 32.535 32.500 -0.018 0.000 0.833 230 K HN 0.618 nan 8.250 nan 0.000 0.521 231 G N 2.505 111.335 108.800 0.051 0.000 2.314 231 G HA2 -0.260 3.700 3.960 0.001 0.000 0.292 231 G HA3 -0.260 3.700 3.960 0.001 0.000 0.292 231 G C -0.003 175.008 174.900 0.185 0.000 1.059 231 G CA -0.044 45.153 45.100 0.161 0.000 0.982 231 G HN 0.129 nan 8.290 nan 0.000 0.505 232 L N 0.133 121.493 121.223 0.230 0.000 2.476 232 L HA 0.458 4.799 4.340 0.001 0.000 0.255 232 L C 1.802 178.720 176.870 0.081 0.000 1.218 232 L CA -0.011 54.905 54.840 0.127 0.000 0.819 232 L CB 0.193 42.302 42.059 0.084 0.000 1.119 232 L HN 0.503 nan 8.230 nan 0.000 0.485 233 T N -2.743 111.815 114.554 0.005 0.000 2.754 233 T HA 0.055 4.405 4.350 0.001 0.000 0.286 233 T C 0.847 175.523 174.700 -0.039 0.000 0.997 233 T CA -0.279 61.816 62.100 -0.008 0.000 0.982 233 T CB 0.536 69.400 68.868 -0.008 0.000 1.027 233 T HN 0.438 nan 8.240 nan 0.000 0.529 234 F N 1.172 121.049 119.950 -0.121 0.000 2.095 234 F HA -0.061 4.466 4.527 0.000 0.000 0.298 234 F C 2.747 178.464 175.800 -0.138 0.000 1.104 234 F CA 1.704 59.662 58.000 -0.069 0.000 1.232 234 F CB -0.552 38.488 39.000 0.067 0.000 0.987 234 F HN 0.687 nan 8.300 nan 0.000 0.475 235 Q N -0.247 119.411 119.800 -0.238 0.000 2.046 235 Q HA -0.090 4.250 4.340 0.001 0.000 0.200 235 Q C 2.576 178.071 176.000 -0.842 0.000 0.975 235 Q CA 1.311 56.599 55.803 -0.858 0.000 0.836 235 Q CB -0.926 27.570 28.738 -0.403 0.000 0.896 235 Q HN 0.579 nan 8.270 nan 0.000 0.428 236 G N 0.468 109.026 108.800 -0.402 0.000 2.513 236 G HA2 -0.317 3.643 3.960 0.001 0.000 0.219 236 G HA3 -0.317 3.643 3.960 0.001 0.000 0.219 236 G C 1.505 176.234 174.900 -0.285 0.000 1.160 236 G CA 1.274 46.207 45.100 -0.279 0.000 0.767 236 G HN 0.277 nan 8.290 nan 0.000 0.571 237 S N 1.029 116.555 115.700 -0.289 0.000 2.355 237 S HA -0.089 4.381 4.470 0.001 0.000 0.222 237 S C 1.999 176.425 174.600 -0.289 0.000 1.031 237 S CA 1.530 59.588 58.200 -0.237 0.000 0.993 237 S CB -0.470 62.607 63.200 -0.204 0.000 0.859 237 S HN 0.635 nan 8.310 nan 0.000 0.453 238 F N 1.931 121.645 119.950 -0.393 0.000 2.234 238 F HA 0.150 4.677 4.527 0.001 0.000 0.299 238 F C 1.574 177.273 175.800 -0.169 0.000 1.087 238 F CA 0.694 58.512 58.000 -0.303 0.000 1.340 238 F CB -0.923 37.910 39.000 -0.278 0.000 1.031 238 F HN 0.047 nan 8.300 nan 0.000 0.500 239 L N 0.448 121.494 121.223 -0.296 0.000 2.465 239 L HA -0.056 4.284 4.340 0.001 0.000 0.224 239 L C 1.425 178.237 176.870 -0.096 0.000 1.145 239 L CA 0.945 55.700 54.840 -0.142 0.000 0.834 239 L CB -0.738 41.173 42.059 -0.247 0.000 0.944 239 L HN 0.242 nan 8.230 nan 0.000 0.451 240 N N 0.288 118.917 118.700 -0.118 0.000 2.268 240 N HA 0.172 4.912 4.740 0.001 0.000 0.204 240 N C 0.476 175.942 175.510 -0.073 0.000 1.124 240 N CA 0.684 53.682 53.050 -0.087 0.000 0.838 240 N CB 0.429 38.861 38.487 -0.092 0.000 0.994 240 N HN 0.273 nan 8.380 nan 0.000 0.489 244 T N 0.380 115.034 114.554 0.168 0.000 2.626 244 T HA 0.746 5.096 4.350 0.001 0.000 0.299 244 T C -1.631 173.074 174.700 0.009 0.000 1.181 244 T CA -0.239 61.890 62.100 0.048 0.000 1.053 244 T CB 1.279 70.155 68.868 0.013 0.000 1.566 244 T HN 0.926 nan 8.240 nan 0.000 0.486 245 V N 0.380 120.267 119.914 -0.044 0.000 2.863 245 V HA 0.747 4.867 4.120 0.001 0.000 0.307 245 V C -2.740 173.261 176.094 -0.154 0.000 1.061 245 V CA -2.457 59.793 62.300 -0.083 0.000 1.024 245 V CB 0.459 32.237 31.823 -0.075 0.000 1.049 245 V HN 0.677 nan 8.190 nan 0.000 0.471 246 P HA 0.243 nan 4.420 nan 0.000 0.263 246 P C 0.996 177.907 177.300 -0.648 0.000 1.175 246 P CA 2.063 64.778 63.100 -0.643 0.000 0.761 246 P CB 0.574 31.798 31.700 -0.792 0.000 0.794 247 G N 2.526 110.726 108.800 -0.999 0.000 2.217 247 G HA2 -0.267 3.693 3.960 0.001 0.000 0.246 247 G HA3 -0.267 3.693 3.960 0.001 0.000 0.246 247 G C 0.813 175.594 174.900 -0.199 0.000 0.990 247 G CA 0.563 45.331 45.100 -0.552 0.000 0.627 247 G HN 0.564 nan 8.290 nan 0.000 0.522 248 D N -0.335 119.964 120.400 -0.168 0.000 2.479 248 D HA 0.421 5.062 4.640 0.001 0.000 0.216 248 D C 1.534 177.801 176.300 -0.055 0.000 1.110 248 D CA 1.634 55.586 54.000 -0.080 0.000 0.841 248 D CB 0.210 40.972 40.800 -0.064 0.000 1.040 248 D HN 0.669 nan 8.370 nan 0.000 0.505 249 G N -0.962 107.805 108.800 -0.056 0.000 3.212 249 G HA2 0.220 4.180 3.960 0.001 0.000 0.188 249 G HA3 0.220 4.180 3.960 0.001 0.000 0.188 249 G C 0.033 174.921 174.900 -0.020 0.000 1.254 249 G CA -0.248 44.842 45.100 -0.018 0.000 0.957 249 G HN -0.025 nan 8.290 nan 0.000 0.596 250 D N -0.366 120.028 120.400 -0.009 0.000 2.407 250 D HA 0.156 4.796 4.640 0.001 0.000 0.208 250 D C 0.666 176.950 176.300 -0.028 0.000 1.083 250 D CA 0.093 54.087 54.000 -0.009 0.000 0.844 250 D CB 0.871 41.672 40.800 0.002 0.000 0.967 250 D HN 0.043 nan 8.370 nan 0.000 0.506 251 L N 1.471 122.627 121.223 -0.111 0.000 2.349 251 L HA 0.195 4.536 4.340 0.001 0.000 0.275 251 L C 0.433 177.161 176.870 -0.237 0.000 1.115 251 L CA -0.463 54.195 54.840 -0.304 0.000 0.820 251 L CB 0.916 42.469 42.059 -0.844 0.000 1.135 251 L HN -0.249 nan 8.230 nan 0.000 0.445 252 D N 1.973 122.339 120.400 -0.057 0.000 2.339 252 D HA 0.125 4.765 4.640 0.001 0.000 0.241 252 D C 0.384 176.731 176.300 0.079 0.000 1.183 252 D CA -0.093 54.010 54.000 0.172 0.000 0.859 252 D CB 0.777 41.733 40.800 0.260 0.000 1.067 252 D HN 0.240 nan 8.370 nan 0.000 0.484 253 F N 2.659 122.785 119.950 0.294 0.000 2.780 253 F HA 0.049 4.576 4.527 0.000 0.000 0.299 253 F C 2.203 178.160 175.800 0.261 0.000 1.146 253 F CA 0.058 58.131 58.000 0.122 0.000 1.428 253 F CB 0.145 39.126 39.000 -0.032 0.000 1.115 253 F HN 0.278 nan 8.300 nan 0.000 0.583 254 K N 1.586 122.220 120.400 0.391 0.000 2.057 254 K HA -0.082 4.238 4.320 0.001 0.000 0.207 254 K C -0.937 175.815 176.600 0.254 0.000 1.049 254 K CA 1.410 57.834 56.287 0.227 0.000 0.931 254 K CB -1.551 30.902 32.500 -0.077 0.000 0.714 254 K HN 0.039 nan 8.250 nan 0.000 0.440 255 P HA -0.109 nan 4.420 nan 0.000 0.218 255 P C 1.265 178.685 177.300 0.199 0.000 1.149 255 P CA 0.876 64.077 63.100 0.168 0.000 0.817 255 P CB 0.040 31.814 31.700 0.123 0.000 0.785 256 V N -1.186 118.908 119.914 0.299 0.000 2.270 256 V HA -0.250 3.871 4.120 0.001 0.000 0.245 256 V C 2.398 178.725 176.094 0.390 0.000 1.043 256 V CA 1.636 64.140 62.300 0.341 0.000 1.014 256 V CB -1.445 30.652 31.823 0.456 0.000 0.645 256 V HN -0.008 nan 8.190 nan 0.000 0.447 257 Y N 1.725 122.264 120.300 0.398 0.000 2.128 257 Y HA -0.275 4.275 4.550 0.001 0.000 0.284 257 Y C 2.369 178.397 175.900 0.214 0.000 1.154 257 Y CA 2.085 60.412 58.100 0.379 0.000 1.149 257 Y CB -0.527 38.200 38.460 0.445 0.000 0.976 257 Y HN 0.337 nan 8.280 nan 0.000 0.505 258 D N -0.080 120.416 120.400 0.160 0.000 2.149 258 D HA -0.174 4.467 4.640 0.001 0.000 0.198 258 D C 2.105 178.388 176.300 -0.029 0.000 0.990 258 D CA 1.567 55.571 54.000 0.008 0.000 0.839 258 D CB -0.285 40.559 40.800 0.072 0.000 0.948 258 D HN 0.230 nan 8.370 nan 0.000 0.460 259 K N 0.655 121.065 120.400 0.017 0.000 2.026 259 K HA -0.049 4.271 4.320 0.001 0.000 0.208 259 K C 2.133 178.710 176.600 -0.039 0.000 1.048 259 K CA 0.797 57.076 56.287 -0.013 0.000 0.929 259 K CB -0.449 32.044 32.500 -0.013 0.000 0.713 259 K HN 0.099 nan 8.250 nan 0.000 0.439 260 L N 0.345 121.540 121.223 -0.048 0.000 2.017 260 L HA -0.192 4.149 4.340 0.001 0.000 0.208 260 L C 2.286 179.132 176.870 -0.040 0.000 1.073 260 L CA 0.836 55.642 54.840 -0.058 0.000 0.745 260 L CB -0.514 41.481 42.059 -0.107 0.000 0.894 260 L HN 0.198 nan 8.230 nan 0.000 0.432 261 I N 0.370 120.839 120.570 -0.169 0.000 2.179 261 I HA -0.273 3.898 4.170 0.001 0.000 0.242 261 I C 2.841 178.914 176.117 -0.074 0.000 1.088 261 I CA 1.702 62.900 61.300 -0.170 0.000 1.357 261 I CB -1.423 36.379 38.000 -0.329 0.000 1.051 261 I HN 0.208 nan 8.210 nan 0.000 0.409 262 A N 0.644 123.426 122.820 -0.063 0.000 2.024 262 A HA -0.181 4.140 4.320 0.001 0.000 0.220 262 A C 1.793 179.369 177.584 -0.014 0.000 1.164 262 A CA 1.535 53.553 52.037 -0.031 0.000 0.643 262 A CB -0.635 18.350 19.000 -0.026 0.000 0.806 262 A HN 0.524 nan 8.150 nan 0.000 0.451 263 N N -0.123 118.575 118.700 -0.003 0.000 2.251 263 N HA 0.028 4.768 4.740 0.001 0.000 0.217 263 N C -0.675 174.860 175.510 0.041 0.000 1.124 263 N CA 0.305 53.367 53.050 0.019 0.000 0.843 263 N CB -0.070 38.429 38.487 0.020 0.000 1.024 263 N HN 0.561 nan 8.380 nan 0.000 0.501 264 N N 0.385 119.101 118.700 0.026 0.000 2.721 264 N HA -0.270 4.470 4.740 0.001 0.000 0.249 264 N C -0.587 174.948 175.510 0.041 0.000 1.072 264 N CA 0.273 53.334 53.050 0.019 0.000 0.710 264 N CB -1.854 36.635 38.487 0.003 0.000 0.993 264 N HN 0.427 nan 8.380 nan 0.000 0.547 265 Y N 1.672 121.944 120.300 -0.047 0.000 2.721 265 Y HA 0.050 4.600 4.550 0.000 0.000 0.329 265 Y C 0.243 176.112 175.900 -0.052 0.000 1.211 265 Y CA 0.206 58.282 58.100 -0.039 0.000 1.512 265 Y CB 0.482 38.917 38.460 -0.042 0.000 1.249 265 Y HN 0.004 nan 8.280 nan 0.000 0.549 266 K N 5.520 125.533 120.400 -0.645 0.000 2.450 266 K HA 0.705 5.025 4.320 0.001 0.000 0.257 266 K C -0.138 175.961 176.600 -0.835 0.000 0.953 266 K CA -0.184 55.754 56.287 -0.582 0.000 0.844 266 K CB 1.477 33.809 32.500 -0.279 0.000 1.103 266 K HN 0.956 nan 8.250 nan 0.000 0.429 267 G N 2.097 110.437 108.800 -0.767 0.000 2.356 267 G HA2 0.052 4.012 3.960 0.001 0.000 0.266 267 G HA3 0.052 4.012 3.960 0.001 0.000 0.266 267 G C -2.085 172.648 174.900 -0.277 0.000 1.312 267 G CA -1.087 43.746 45.100 -0.446 0.000 0.922 267 G HN 0.392 nan 8.290 nan 0.000 0.480 268 W N 0.117 121.392 121.300 -0.042 0.000 2.496 268 W HA 0.765 5.426 4.660 0.001 0.000 0.327 268 W C 0.254 176.647 176.519 -0.210 0.000 1.086 268 W CA -0.513 56.753 57.345 -0.131 0.000 1.222 268 W CB 1.434 30.819 29.460 -0.126 0.000 1.304 268 W HN 0.302 nan 8.180 nan 0.000 0.547 269 I N 3.708 124.177 120.570 -0.168 0.000 2.355 269 I HA 0.295 4.466 4.170 0.001 0.000 0.288 269 I C -0.693 175.347 176.117 -0.127 0.000 0.999 269 I CA -0.992 60.065 61.300 -0.406 0.000 1.163 269 I CB 0.928 38.275 38.000 -1.090 0.000 1.316 269 I HN -0.078 nan 8.210 nan 0.000 0.454 270 V N 7.306 127.188 119.914 -0.054 0.000 2.378 270 V HA 0.266 4.387 4.120 0.001 0.000 0.288 270 V C 0.242 176.302 176.094 -0.057 0.000 1.016 270 V CA -0.787 61.507 62.300 -0.011 0.000 0.840 270 V CB 1.819 33.595 31.823 -0.078 0.000 0.994 270 V HN 0.379 nan 8.190 nan 0.000 0.431 271 V N 4.746 124.649 119.914 -0.018 0.000 2.585 271 V HA 0.222 4.342 4.120 0.001 0.000 0.296 271 V C 0.322 176.336 176.094 -0.134 0.000 1.035 271 V CA 0.330 62.615 62.300 -0.024 0.000 1.084 271 V CB 1.008 32.795 31.823 -0.060 0.000 0.953 271 V HN 0.978 nan 8.190 nan 0.000 0.483 272 E N 3.633 123.759 120.200 -0.123 0.000 2.287 272 E HA 0.671 5.021 4.350 0.001 0.000 0.274 272 E C -1.210 175.307 176.600 -0.139 0.000 0.896 272 E CA -0.592 55.706 56.400 -0.171 0.000 0.788 272 E CB 1.798 31.318 29.700 -0.299 0.000 1.244 272 E HN 0.794 nan 8.360 nan 0.000 0.408 273 A N 4.610 127.350 122.820 -0.134 0.000 2.547 273 A HA 0.258 4.579 4.320 0.001 0.000 0.279 273 A C -0.860 176.639 177.584 -0.142 0.000 1.088 273 A CA -0.892 51.071 52.037 -0.123 0.000 0.796 273 A CB 0.942 19.899 19.000 -0.071 0.000 1.308 273 A HN 0.566 nan 8.150 nan 0.000 0.415 274 E N 3.200 123.274 120.200 -0.211 0.000 2.265 274 E HA 0.332 4.682 4.350 0.001 0.000 0.272 274 E C -0.545 175.935 176.600 -0.200 0.000 1.067 274 E CA 0.233 56.404 56.400 -0.383 0.000 0.900 274 E CB 0.630 29.763 29.700 -0.946 0.000 1.017 274 E HN 0.649 nan 8.360 nan 0.000 0.431 275 Q N 1.423 121.164 119.800 -0.098 0.000 2.565 275 Q HA 0.241 4.581 4.340 0.001 0.000 0.294 275 Q C -1.298 174.726 176.000 0.041 0.000 1.005 275 Q CA -0.979 54.842 55.803 0.029 0.000 0.771 275 Q CB 1.685 30.410 28.738 -0.023 0.000 1.486 275 Q HN 0.486 nan 8.270 nan 0.000 0.422 276 D N 2.055 122.490 120.400 0.058 0.000 2.339 276 D HA 0.126 4.766 4.640 0.001 0.000 0.241 276 D C -1.653 174.635 176.300 -0.018 0.000 1.183 276 D CA -1.969 52.051 54.000 0.033 0.000 0.859 276 D CB 1.188 42.006 40.800 0.030 0.000 1.067 276 D HN 0.164 nan 8.370 nan 0.000 0.484 277 P HA -0.116 nan 4.420 nan 0.000 0.226 277 P C 1.114 178.379 177.300 -0.059 0.000 1.153 277 P CA 0.533 63.584 63.100 -0.082 0.000 0.777 277 P CB 0.120 31.768 31.700 -0.086 0.000 0.794 278 S N -0.419 115.262 115.700 -0.032 0.000 2.474 278 S HA -0.054 4.417 4.470 0.001 0.000 0.235 278 S C 1.756 176.340 174.600 -0.027 0.000 0.997 278 S CA 0.755 58.940 58.200 -0.024 0.000 0.949 278 S CB -0.624 62.568 63.200 -0.014 0.000 0.766 278 S HN 0.219 nan 8.310 nan 0.000 0.517 279 K N 0.740 121.121 120.400 -0.031 0.000 2.306 279 K HA 0.411 4.732 4.320 0.001 0.000 0.200 279 K C 0.421 176.996 176.600 -0.041 0.000 1.083 279 K CA 0.637 56.906 56.287 -0.030 0.000 0.959 279 K CB 0.358 32.845 32.500 -0.022 0.000 0.994 279 K HN 0.309 nan 8.250 nan 0.000 0.492 280 A N 2.684 125.469 122.820 -0.057 0.000 2.399 280 A HA 0.188 4.508 4.320 0.001 0.000 0.327 280 A C -0.722 176.788 177.584 -0.122 0.000 1.367 280 A CA -0.636 51.354 52.037 -0.079 0.000 0.842 280 A CB 0.012 18.966 19.000 -0.077 0.000 1.142 280 A HN 0.169 nan 8.150 nan 0.000 0.495 281 N N 4.189 122.824 118.700 -0.108 0.000 2.447 281 N HA 0.037 4.777 4.740 0.001 0.000 0.263 281 N C -1.415 173.962 175.510 -0.222 0.000 1.226 281 N CA -0.988 51.986 53.050 -0.127 0.000 0.906 281 N CB 1.279 39.722 38.487 -0.074 0.000 1.060 281 N HN 0.319 nan 8.380 nan 0.000 0.468 282 P HA -0.140 nan 4.420 nan 0.000 0.217 282 P C 1.628 178.574 177.300 -0.590 0.000 1.151 282 P CA 0.535 63.174 63.100 -0.768 0.000 0.828 282 P CB 0.319 31.166 31.700 -1.421 0.000 0.788 283 L N 0.376 121.481 121.223 -0.197 0.000 2.027 283 L HA 0.005 4.345 4.340 0.001 0.000 0.206 283 L C 1.473 178.342 176.870 -0.002 0.000 1.074 283 L CA 1.462 56.318 54.840 0.027 0.000 0.745 283 L CB -1.395 40.732 42.059 0.114 0.000 0.898 283 L HN -0.047 nan 8.230 nan 0.000 0.433 287 Q N 0.338 120.253 119.800 0.191 0.000 2.079 287 Q HA 0.012 4.352 4.340 0.001 0.000 0.200 287 Q C 1.820 177.908 176.000 0.148 0.000 0.974 287 Q CA 1.777 57.678 55.803 0.163 0.000 0.840 287 Q CB -0.180 28.615 28.738 0.094 0.000 0.898 287 Q HN 0.783 nan 8.270 nan 0.000 0.430 288 I N 0.758 121.390 120.570 0.103 0.000 2.163 288 I HA -0.318 3.853 4.170 0.001 0.000 0.243 288 I C 2.449 178.636 176.117 0.116 0.000 1.085 288 I CA 1.088 62.435 61.300 0.078 0.000 1.347 288 I CB -0.420 37.595 38.000 0.025 0.000 1.044 288 I HN 0.185 nan 8.210 nan 0.000 0.408 289 A N -0.217 122.695 122.820 0.153 0.000 1.883 289 A HA -0.301 4.019 4.320 0.001 0.000 0.217 289 A C 2.354 180.091 177.584 0.255 0.000 1.186 289 A CA 1.860 54.026 52.037 0.215 0.000 0.624 289 A CB -1.125 18.043 19.000 0.281 0.000 0.822 289 A HN 0.514 nan 8.150 nan 0.000 0.444 290 H N -0.260 118.901 119.070 0.152 0.000 2.353 290 H HA -0.052 4.505 4.556 0.001 0.000 0.300 290 H C 2.336 177.571 175.328 -0.154 0.000 1.090 290 H CA 1.759 57.696 56.048 -0.185 0.000 1.327 290 H CB 0.013 29.558 29.762 -0.361 0.000 1.383 290 H HN 0.461 nan 8.280 nan 0.000 0.508 291 R N -0.604 119.899 120.500 0.004 0.000 2.096 291 R HA -0.181 4.160 4.340 0.001 0.000 0.235 291 R C 2.300 178.577 176.300 -0.038 0.000 1.127 291 R CA 1.488 57.569 56.100 -0.031 0.000 0.968 291 R CB -0.538 29.787 30.300 0.041 0.000 0.861 291 R HN 0.401 nan 8.270 nan 0.000 0.440 292 Y N 1.397 121.640 120.300 -0.094 0.000 2.242 292 Y HA -0.146 4.405 4.550 0.001 0.000 0.291 292 Y C 1.979 177.811 175.900 -0.113 0.000 1.137 292 Y CA 1.338 59.401 58.100 -0.061 0.000 1.181 292 Y CB -0.094 38.353 38.460 -0.022 0.000 0.989 292 Y HN -0.095 nan 8.280 nan 0.000 0.527 293 I N 0.118 120.599 120.570 -0.149 0.000 2.226 293 I HA -0.296 3.874 4.170 0.001 0.000 0.245 293 I C 2.261 178.040 176.117 -0.564 0.000 1.100 293 I CA 1.180 62.210 61.300 -0.451 0.000 1.374 293 I CB -0.331 37.206 38.000 -0.772 0.000 1.057 293 I HN 0.099 nan 8.210 nan 0.000 0.413 294 K N 0.086 120.161 120.400 -0.542 0.000 2.025 294 K HA -0.179 4.141 4.320 0.001 0.000 0.207 294 K C 2.160 178.595 176.600 -0.275 0.000 1.049 294 K CA 1.244 57.274 56.287 -0.429 0.000 0.933 294 K CB -0.685 31.579 32.500 -0.392 0.000 0.714 294 K HN 0.258 nan 8.250 nan 0.000 0.438 295 Q N -0.300 119.369 119.800 -0.219 0.000 2.137 295 Q HA -0.121 4.219 4.340 0.001 0.000 0.198 295 Q C 1.876 177.795 176.000 -0.135 0.000 0.960 295 Q CA 1.717 57.438 55.803 -0.138 0.000 0.847 295 Q CB -0.177 28.513 28.738 -0.080 0.000 0.915 295 Q HN 0.628 nan 8.270 nan 0.000 0.448 296 H N -1.325 117.513 119.070 -0.386 0.000 2.639 296 H HA 0.424 4.980 4.556 0.001 0.000 0.267 296 H C 1.558 176.704 175.328 -0.303 0.000 0.958 296 H CA 1.093 56.892 56.048 -0.415 0.000 1.221 296 H CB 0.442 29.714 29.762 -0.816 0.000 1.446 296 H HN 0.354 nan 8.280 nan 0.000 0.512 297 L N -0.461 120.529 121.223 -0.389 0.000 2.519 297 L HA 0.228 4.568 4.340 0.001 0.000 0.194 297 L C 0.202 176.894 176.870 -0.298 0.000 1.072 297 L CA -0.064 54.548 54.840 -0.380 0.000 0.845 297 L CB 0.374 42.116 42.059 -0.529 0.000 1.138 297 L HN 0.027 nan 8.230 nan 0.000 0.487 298 I N 1.250 121.622 120.570 -0.331 0.000 2.529 298 I HA 0.008 4.178 4.170 0.001 0.000 0.284 298 I C 1.008 177.107 176.117 -0.030 0.000 1.082 298 I CA 0.687 61.904 61.300 -0.139 0.000 1.406 298 I CB 1.223 39.092 38.000 -0.218 0.000 1.405 298 I HN 0.374 nan 8.210 nan 0.000 0.548 299 E N 3.536 123.778 120.200 0.071 0.000 2.330 299 E HA 0.098 4.448 4.350 0.001 0.000 0.200 299 E C 0.228 176.844 176.600 0.027 0.000 0.922 299 E CA 0.033 56.460 56.400 0.045 0.000 0.935 299 E CB 0.477 30.223 29.700 0.077 0.000 0.917 299 E HN 0.610 nan 8.360 nan 0.000 0.491 300 N N 0.000 118.725 118.700 0.041 0.000 1.763 300 N HA 0.000 4.740 4.740 0.001 0.000 0.220 300 N CA 0.000 53.066 53.050 0.027 0.000 0.885 300 N CB 0.000 38.511 38.487 0.040 0.000 1.341 300 N HN 0.000 nan 8.380 nan 0.000 0.667