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 2pz3_1_A DATA FIRST_RESID 5 DATA SEQUENCE LSAEDKAAVE RSKMIDRNLR EDGEKAAREV KLLLLGAGES GKSTIVKQMK DATA SEQUENCE IIHEAGYSEE ECKQYKAVVY SNTIQSIIAI IRAMGRLKID FGDSARADDA DATA SEQUENCE RQLFVLAGAA EXXFMTAELA GVIKRLWKDS GVQACFNRSR EYQLNDSAAY DATA SEQUENCE YLNDLDRIAQ PNYIPXQQDV LRTRVKTTGI VETHFTFKDL HFKMFDVAGQ DATA SEQUENCE RSERKKWIHC FEGVTAIIFC VALSDYDLVL AEDEEMNRMH ESMKLFDSIC DATA SEQUENCE NNKWFTDTSI ILFLNKKDLF EEKIKKSPLT ICYPEYAGSN TYEEAAAYIQ DATA SEQUENCE CQFEDLNKRK DTKEIYTHFT CATDTKNVQF VFDAVTDVII K 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.868 176.870 -0.003 0.000 1.165 5 L CA 0.000 54.841 54.840 0.002 0.000 0.813 5 L CB 0.000 42.068 42.059 0.014 0.000 0.961 6 S N -1.544 114.158 115.700 0.002 0.000 2.655 6 S HA 0.872 5.343 4.470 0.002 0.000 0.266 6 S C -1.662 172.946 174.600 0.013 0.000 1.149 6 S CA 0.125 58.331 58.200 0.010 0.000 0.818 6 S CB 1.683 64.894 63.200 0.017 0.000 1.130 6 S HN 0.361 nan 8.310 nan 0.000 0.476 7 A N 1.330 124.159 122.820 0.016 0.000 2.371 7 A HA 0.642 4.963 4.320 0.002 0.000 0.311 7 A C 0.258 177.850 177.584 0.013 0.000 1.068 7 A CA -0.431 51.615 52.037 0.016 0.000 0.744 7 A CB 1.066 20.079 19.000 0.021 0.000 1.239 7 A HN 0.799 nan 8.150 nan 0.000 0.435 8 E N 1.528 121.735 120.200 0.011 0.000 2.403 8 E HA 0.173 4.524 4.350 0.002 0.000 0.187 8 E C -0.804 175.800 176.600 0.005 0.000 1.073 8 E CA 0.590 56.996 56.400 0.010 0.000 0.888 8 E CB -0.086 29.621 29.700 0.010 0.000 1.035 8 E HN 0.581 nan 8.360 nan 0.000 0.471 9 D N 0.545 120.947 120.400 0.003 0.000 2.599 9 D HA 0.020 4.661 4.640 0.002 0.000 0.157 9 D C -1.794 174.504 176.300 -0.003 0.000 0.780 9 D CA 0.303 54.303 54.000 -0.000 0.000 1.151 9 D CB 0.093 40.891 40.800 -0.004 0.000 5.161 9 D HN 0.254 nan 8.370 nan 0.000 0.552 10 K N 2.718 123.116 120.400 -0.004 0.000 6.865 10 K HA 0.258 4.579 4.320 0.002 0.000 0.761 10 K C -0.202 176.394 176.600 -0.006 0.000 2.274 10 K CA 2.199 58.484 56.287 -0.002 0.000 1.700 10 K CB -1.332 31.170 32.500 0.003 0.000 1.937 10 K HN 2.120 nan 8.250 nan 0.000 0.307 11 A N 1.813 124.626 122.820 -0.011 0.000 5.721 11 A HA 0.323 4.644 4.320 0.002 0.000 0.232 11 A C 0.993 178.565 177.584 -0.019 0.000 2.375 11 A CA 0.926 52.950 52.037 -0.022 0.000 0.704 11 A CB -2.490 16.495 19.000 -0.025 0.000 0.895 11 A HN 2.590 nan 8.150 nan 0.000 0.331 12 A N -1.835 120.971 122.820 -0.024 0.000 2.769 12 A HA 0.287 4.608 4.320 0.002 0.000 0.362 12 A C 1.906 179.482 177.584 -0.014 0.000 1.569 12 A CA 1.899 53.924 52.037 -0.020 0.000 1.608 12 A CB -1.085 17.904 19.000 -0.019 0.000 1.208 12 A HN 2.382 nan 8.150 nan 0.000 0.579 13 V N -0.591 119.316 119.914 -0.010 0.000 2.410 13 V HA -0.377 3.744 4.120 0.002 0.000 0.270 13 V C 2.411 178.499 176.094 -0.011 0.000 1.248 13 V CA 2.874 65.168 62.300 -0.009 0.000 1.109 13 V CB -1.034 30.786 31.823 -0.005 0.000 0.878 13 V HN 0.929 nan 8.190 nan 0.000 0.453 14 E N -0.589 119.604 120.200 -0.012 0.000 2.072 14 E HA -0.162 4.189 4.350 0.002 0.000 0.191 14 E C 2.322 178.911 176.600 -0.018 0.000 0.985 14 E CA 1.388 57.780 56.400 -0.013 0.000 0.801 14 E CB -0.316 29.376 29.700 -0.013 0.000 0.750 14 E HN 0.657 nan 8.360 nan 0.000 0.452 15 R N -0.096 120.390 120.500 -0.023 0.000 2.297 15 R HA 0.138 4.479 4.340 0.002 0.000 0.197 15 R C 1.414 177.700 176.300 -0.024 0.000 0.943 15 R CA 0.395 56.478 56.100 -0.028 0.000 1.038 15 R CB 0.117 30.396 30.300 -0.037 0.000 0.957 15 R HN -0.093 nan 8.270 nan 0.000 0.484 16 S N 0.385 116.074 115.700 -0.019 0.000 2.593 16 S HA 0.118 4.589 4.470 0.002 0.000 0.217 16 S C 1.003 175.595 174.600 -0.014 0.000 0.966 16 S CA 0.302 58.493 58.200 -0.016 0.000 0.914 16 S CB 0.251 63.443 63.200 -0.013 0.000 0.776 16 S HN 0.352 nan 8.310 nan 0.000 0.523 17 K N 0.392 120.783 120.400 -0.014 0.000 2.356 17 K HA 0.218 4.539 4.320 0.002 0.000 0.195 17 K C 0.286 176.878 176.600 -0.014 0.000 1.037 17 K CA 0.280 56.559 56.287 -0.012 0.000 1.014 17 K CB 0.109 32.603 32.500 -0.010 0.000 0.815 17 K HN 0.293 nan 8.250 nan 0.000 0.507 18 M N 1.425 121.015 119.600 -0.017 0.000 2.245 18 M HA 0.058 4.539 4.480 0.002 0.000 0.344 18 M C 1.029 177.318 176.300 -0.018 0.000 1.170 18 M CA 0.771 56.060 55.300 -0.019 0.000 1.135 18 M CB 0.172 32.758 32.600 -0.024 0.000 1.574 18 M HN 0.124 nan 8.290 nan 0.000 0.452 19 I N -1.305 119.255 120.570 -0.017 0.000 4.147 19 I HA 0.151 4.322 4.170 0.002 0.000 0.329 19 I C 0.795 176.902 176.117 -0.017 0.000 1.424 19 I CA -0.229 61.062 61.300 -0.015 0.000 1.127 19 I CB -0.027 37.966 38.000 -0.012 0.000 1.128 19 I HN 0.528 nan 8.210 nan 0.000 0.417 20 D N 1.528 121.916 120.400 -0.020 0.000 2.350 20 D HA -0.032 4.609 4.640 0.002 0.000 0.213 20 D C 1.762 178.047 176.300 -0.025 0.000 1.031 20 D CA 0.104 54.091 54.000 -0.022 0.000 0.861 20 D CB -0.027 40.759 40.800 -0.024 0.000 0.926 20 D HN 0.380 nan 8.370 nan 0.000 0.520 21 R N 0.532 121.017 120.500 -0.026 0.000 2.090 21 R HA 0.049 4.390 4.340 0.002 0.000 0.228 21 R C 1.532 177.820 176.300 -0.022 0.000 1.110 21 R CA 0.701 56.785 56.100 -0.027 0.000 0.973 21 R CB -0.257 30.027 30.300 -0.028 0.000 0.869 21 R HN 0.122 nan 8.270 nan 0.000 0.440 22 N N 0.673 119.362 118.700 -0.018 0.000 2.588 22 N HA -0.114 4.627 4.740 0.002 0.000 0.190 22 N C 1.085 176.587 175.510 -0.014 0.000 1.094 22 N CA 0.805 53.846 53.050 -0.015 0.000 0.921 22 N CB 0.130 38.609 38.487 -0.013 0.000 0.959 22 N HN 0.181 nan 8.380 nan 0.000 0.448 23 L N 0.410 121.624 121.223 -0.016 0.000 2.567 23 L HA 0.131 4.472 4.340 0.002 0.000 0.225 23 L C 0.291 177.151 176.870 -0.016 0.000 1.119 23 L CA 0.455 55.286 54.840 -0.015 0.000 0.871 23 L CB -0.032 42.017 42.059 -0.016 0.000 1.036 23 L HN 0.047 nan 8.230 nan 0.000 0.459 24 R N -0.077 120.412 120.500 -0.019 0.000 2.460 24 R HA 0.171 4.512 4.340 0.002 0.000 0.303 24 R C 0.871 177.161 176.300 -0.017 0.000 0.968 24 R CA -0.420 55.668 56.100 -0.019 0.000 0.889 24 R CB 1.526 31.811 30.300 -0.024 0.000 1.123 24 R HN -0.040 nan 8.270 nan 0.000 0.455 25 E N 1.752 121.943 120.200 -0.015 0.000 2.108 25 E HA -0.250 4.101 4.350 0.002 0.000 0.203 25 E C -0.267 176.325 176.600 -0.014 0.000 1.022 25 E CA 1.497 57.890 56.400 -0.013 0.000 0.823 25 E CB 0.230 29.924 29.700 -0.011 0.000 0.744 25 E HN 0.491 nan 8.360 nan 0.000 0.456 26 D N -1.242 119.148 120.400 -0.016 0.000 2.434 26 D HA 0.152 4.793 4.640 0.002 0.000 0.275 26 D C 0.078 176.365 176.300 -0.022 0.000 1.172 26 D CA 0.019 54.010 54.000 -0.016 0.000 0.916 26 D CB 1.292 42.083 40.800 -0.015 0.000 1.041 26 D HN 0.275 nan 8.370 nan 0.000 0.501 27 G N 0.793 109.580 108.800 -0.021 0.000 2.510 27 G HA2 -0.120 3.841 3.960 0.002 0.000 0.212 27 G HA3 -0.120 3.841 3.960 0.002 0.000 0.212 27 G C 1.031 175.914 174.900 -0.029 0.000 1.151 27 G CA 0.030 45.114 45.100 -0.027 0.000 0.817 27 G HN 0.177 nan 8.290 nan 0.000 0.534 28 E N 0.784 120.971 120.200 -0.022 0.000 2.463 28 E HA 0.072 4.423 4.350 0.002 0.000 0.191 28 E C 0.771 177.361 176.600 -0.017 0.000 1.083 28 E CA 0.324 56.713 56.400 -0.019 0.000 0.872 28 E CB 0.236 29.928 29.700 -0.013 0.000 0.966 28 E HN 0.468 nan 8.360 nan 0.000 0.491 29 K N 0.234 120.621 120.400 -0.022 0.000 2.469 29 K HA 0.318 4.639 4.320 0.002 0.000 0.204 29 K C 0.419 176.991 176.600 -0.046 0.000 1.047 29 K CA -0.215 56.057 56.287 -0.024 0.000 1.072 29 K CB 1.389 33.879 32.500 -0.016 0.000 0.863 29 K HN -0.062 nan 8.250 nan 0.000 0.530 30 A N 1.399 124.181 122.820 -0.064 0.000 2.366 30 A HA 0.583 4.904 4.320 0.002 0.000 0.249 30 A C 0.014 177.492 177.584 -0.176 0.000 1.084 30 A CA -0.368 51.608 52.037 -0.101 0.000 0.794 30 A CB 0.324 19.274 19.000 -0.083 0.000 1.034 30 A HN 0.297 nan 8.150 nan 0.000 0.491 31 A N 1.379 124.032 122.820 -0.279 0.000 2.279 31 A HA 0.519 4.840 4.320 0.002 0.000 0.306 31 A C 0.508 177.886 177.584 -0.343 0.000 1.300 31 A CA -0.630 51.072 52.037 -0.559 0.000 0.925 31 A CB -0.215 18.275 19.000 -0.850 0.000 1.152 31 A HN 0.804 nan 8.150 nan 0.000 0.544 32 R N 2.899 123.253 120.500 -0.243 0.000 2.723 32 R HA -0.017 4.324 4.340 0.002 0.000 0.358 32 R C -0.122 176.100 176.300 -0.130 0.000 0.966 32 R CA 0.405 56.412 56.100 -0.155 0.000 1.022 32 R CB -0.415 29.825 30.300 -0.101 0.000 0.945 32 R HN 0.733 nan 8.270 nan 0.000 0.420 33 E N 3.321 123.440 120.200 -0.136 0.000 2.188 33 E HA -0.060 4.291 4.350 0.002 0.000 0.243 33 E C -0.619 175.867 176.600 -0.190 0.000 1.269 33 E CA 0.173 56.492 56.400 -0.135 0.000 0.979 33 E CB 0.168 29.802 29.700 -0.110 0.000 1.076 33 E HN 0.185 nan 8.360 nan 0.000 0.452 34 V N 4.115 123.836 119.914 -0.321 0.000 2.313 34 V HA 0.075 4.196 4.120 0.002 0.000 0.278 34 V C 0.287 176.296 176.094 -0.142 0.000 1.017 34 V CA -0.777 61.324 62.300 -0.331 0.000 0.823 34 V CB 1.163 32.561 31.823 -0.708 0.000 1.010 34 V HN 0.440 nan 8.190 nan 0.000 0.443 35 K N 5.819 126.196 120.400 -0.038 0.000 2.378 35 K HA 0.450 4.771 4.320 0.002 0.000 0.288 35 K C -1.009 175.651 176.600 0.098 0.000 1.057 35 K CA 0.028 56.358 56.287 0.071 0.000 0.971 35 K CB 0.339 32.878 32.500 0.066 0.000 0.975 35 K HN 0.608 nan 8.250 nan 0.000 0.475 36 L N 5.459 126.789 121.223 0.178 0.000 2.401 36 L HA 0.445 4.786 4.340 0.002 0.000 0.266 36 L C -1.448 175.536 176.870 0.190 0.000 0.991 36 L CA -1.346 53.590 54.840 0.161 0.000 0.818 36 L CB 1.540 43.720 42.059 0.203 0.000 1.321 36 L HN 0.600 nan 8.230 nan 0.000 0.413 37 L N 3.993 125.272 121.223 0.094 0.000 2.322 37 L HA 0.500 4.841 4.340 0.002 0.000 0.279 37 L C -0.447 176.426 176.870 0.006 0.000 1.036 37 L CA 0.016 54.891 54.840 0.059 0.000 0.807 37 L CB 1.678 43.726 42.059 -0.018 0.000 1.226 37 L HN 0.427 nan 8.230 nan 0.000 0.433 38 L N 4.573 125.788 121.223 -0.014 0.000 2.282 38 L HA 0.580 4.921 4.340 0.002 0.000 0.288 38 L C -0.866 175.916 176.870 -0.147 0.000 1.033 38 L CA -0.303 54.493 54.840 -0.073 0.000 0.807 38 L CB 1.030 43.055 42.059 -0.056 0.000 1.209 38 L HN 0.436 nan 8.230 nan 0.000 0.423 39 L N 2.989 124.110 121.223 -0.171 0.000 2.393 39 L HA 0.932 5.273 4.340 0.002 0.000 0.260 39 L C -0.013 176.621 176.870 -0.394 0.000 1.002 39 L CA -0.691 54.011 54.840 -0.230 0.000 0.818 39 L CB 2.246 44.275 42.059 -0.050 0.000 1.369 39 L HN 0.735 nan 8.230 nan 0.000 0.412 40 G N 0.689 109.263 108.800 -0.377 0.000 2.359 40 G HA2 0.411 4.372 3.960 0.002 0.000 0.314 40 G HA3 0.411 4.372 3.960 0.002 0.000 0.314 40 G C -1.625 173.255 174.900 -0.033 0.000 1.364 40 G CA -0.188 44.653 45.100 -0.432 0.000 0.978 40 G HN 0.830 nan 8.290 nan 0.000 0.615 41 A N -0.448 122.383 122.820 0.018 0.000 2.287 41 A HA 0.752 5.073 4.320 0.002 0.000 0.273 41 A C 1.976 179.612 177.584 0.087 0.000 1.091 41 A CA 1.027 53.137 52.037 0.121 0.000 0.817 41 A CB 0.315 19.388 19.000 0.121 0.000 1.069 41 A HN 2.475 nan 8.150 nan 0.000 0.492 42 G N 0.190 109.054 108.800 0.106 0.000 2.663 42 G HA2 -0.271 3.690 3.960 0.002 0.000 0.222 42 G HA3 -0.271 3.690 3.960 0.002 0.000 0.222 42 G C 0.676 175.608 174.900 0.053 0.000 1.146 42 G CA 1.379 46.529 45.100 0.083 0.000 0.764 42 G HN 0.939 nan 8.290 nan 0.000 0.608 43 E N 0.364 120.588 120.200 0.040 0.000 3.388 43 E HA 0.261 4.612 4.350 0.002 0.000 0.214 43 E C 0.954 177.564 176.600 0.017 0.000 1.040 43 E CA 0.404 56.821 56.400 0.028 0.000 1.327 43 E CB 0.474 30.191 29.700 0.028 0.000 1.243 43 E HN 0.439 nan 8.360 nan 0.000 0.444 44 S N -0.381 115.323 115.700 0.006 0.000 2.503 44 S HA 0.327 4.798 4.470 0.002 0.000 0.217 44 S C 1.560 176.154 174.600 -0.010 0.000 0.999 44 S CA 0.340 58.536 58.200 -0.007 0.000 0.914 44 S CB 0.432 63.613 63.200 -0.033 0.000 0.782 44 S HN 0.547 nan 8.310 nan 0.000 0.520 45 G N 1.548 110.341 108.800 -0.012 0.000 2.227 45 G HA2 -0.204 3.757 3.960 0.002 0.000 0.168 45 G HA3 -0.204 3.757 3.960 0.002 0.000 0.168 45 G C 0.707 175.597 174.900 -0.017 0.000 1.006 45 G CA 0.062 45.156 45.100 -0.011 0.000 0.684 45 G HN 0.391 nan 8.290 nan 0.000 0.489 46 K N 0.900 121.281 120.400 -0.031 0.000 2.044 46 K HA -0.235 4.086 4.320 0.002 0.000 0.224 46 K C 2.538 179.120 176.600 -0.030 0.000 1.056 46 K CA 2.190 58.454 56.287 -0.038 0.000 0.962 46 K CB -0.523 31.946 32.500 -0.053 0.000 0.730 46 K HN 0.319 nan 8.250 nan 0.000 0.453 47 S N 0.454 116.141 115.700 -0.021 0.000 2.383 47 S HA -0.137 4.334 4.470 0.002 0.000 0.229 47 S C 2.069 176.648 174.600 -0.035 0.000 1.030 47 S CA 1.819 60.006 58.200 -0.022 0.000 1.002 47 S CB -0.492 62.701 63.200 -0.013 0.000 0.829 47 S HN 0.384 nan 8.310 nan 0.000 0.467 48 T N 3.076 117.604 114.554 -0.042 0.000 2.635 48 T HA -0.099 4.252 4.350 0.002 0.000 0.267 48 T C 1.705 176.363 174.700 -0.069 0.000 1.040 48 T CA 1.242 63.305 62.100 -0.062 0.000 1.156 48 T CB -0.472 68.360 68.868 -0.060 0.000 0.863 48 T HN 0.197 nan 8.240 nan 0.000 0.430 49 I N 1.235 121.774 120.570 -0.052 0.000 2.181 49 I HA -0.166 4.005 4.170 0.002 0.000 0.247 49 I C 2.579 178.626 176.117 -0.116 0.000 1.081 49 I CA 0.796 62.055 61.300 -0.067 0.000 1.340 49 I CB -1.663 36.323 38.000 -0.023 0.000 1.036 49 I HN 0.118 nan 8.210 nan 0.000 0.417 50 V N 0.519 120.381 119.914 -0.086 0.000 2.392 50 V HA -0.284 3.837 4.120 0.002 0.000 0.249 50 V C 2.544 178.584 176.094 -0.090 0.000 1.059 50 V CA 1.693 63.939 62.300 -0.089 0.000 1.051 50 V CB -0.668 31.126 31.823 -0.049 0.000 0.658 50 V HN 0.424 nan 8.190 nan 0.000 0.455 51 K N 0.053 120.418 120.400 -0.059 0.000 1.984 51 K HA -0.092 4.229 4.320 0.002 0.000 0.209 51 K C 0.788 177.355 176.600 -0.056 0.000 1.046 51 K CA 0.518 56.799 56.287 -0.011 0.000 0.934 51 K CB -0.296 32.185 32.500 -0.032 0.000 0.717 51 K HN 0.637 nan 8.250 nan 0.000 0.438 52 Q N 0.779 120.504 119.800 -0.126 0.000 2.943 52 Q HA -0.233 4.108 4.340 0.002 0.000 0.398 52 Q C 0.248 176.060 176.000 -0.314 0.000 1.173 52 Q CA 0.807 56.481 55.803 -0.215 0.000 1.154 52 Q CB -0.082 28.534 28.738 -0.203 0.000 1.158 52 Q HN 0.266 nan 8.270 nan 0.000 0.479 53 M N -0.655 118.651 119.600 -0.491 0.000 2.954 53 M HA -0.231 4.250 4.480 0.002 0.000 0.195 53 M C 0.468 176.477 176.300 -0.485 0.000 0.617 53 M CA 2.288 57.208 55.300 -0.635 0.000 0.746 53 M CB -1.783 30.314 32.600 -0.839 0.000 2.677 53 M HN 0.850 nan 8.290 nan 0.000 0.286 54 K N -0.412 119.800 120.400 -0.312 0.000 2.424 54 K HA 0.389 4.710 4.320 0.002 0.000 0.198 54 K C 1.809 178.285 176.600 -0.206 0.000 1.190 54 K CA 0.548 56.693 56.287 -0.237 0.000 0.935 54 K CB 0.731 33.101 32.500 -0.217 0.000 1.087 54 K HN 0.278 nan 8.250 nan 0.000 0.524 55 I N 1.953 122.422 120.570 -0.168 0.000 2.091 55 I HA -0.364 3.807 4.170 0.002 0.000 0.240 55 I C 2.237 178.215 176.117 -0.232 0.000 1.046 55 I CA 1.892 63.096 61.300 -0.159 0.000 1.306 55 I CB -0.348 37.582 38.000 -0.116 0.000 1.018 55 I HN 0.081 nan 8.210 nan 0.000 0.404 56 I N -1.303 119.032 120.570 -0.392 0.000 2.584 56 I HA -0.184 3.987 4.170 0.002 0.000 0.255 56 I C 1.933 177.797 176.117 -0.420 0.000 1.145 56 I CA 1.344 62.351 61.300 -0.488 0.000 1.462 56 I CB -0.284 37.269 38.000 -0.745 0.000 1.102 56 I HN 0.268 nan 8.210 nan 0.000 0.433 57 H N -1.398 117.541 119.070 -0.219 0.000 2.927 57 H HA 0.263 4.820 4.556 0.002 0.000 0.255 57 H C 0.914 176.189 175.328 -0.089 0.000 0.974 57 H CA -0.198 55.753 56.048 -0.161 0.000 1.199 57 H CB 1.058 30.684 29.762 -0.226 0.000 1.447 57 H HN 0.069 nan 8.280 nan 0.000 0.467 58 E N 0.096 120.294 120.200 -0.004 0.000 2.678 58 E HA 0.425 4.776 4.350 0.002 0.000 0.204 58 E C 1.194 177.767 176.600 -0.044 0.000 0.743 58 E CA -0.002 56.396 56.400 -0.002 0.000 1.082 58 E CB 0.560 30.242 29.700 -0.029 0.000 1.721 58 E HN 0.156 nan 8.360 nan 0.000 0.390 59 A N 0.258 123.045 122.820 -0.055 0.000 1.873 59 A HA 0.138 4.459 4.320 0.002 0.000 0.211 59 A C 1.029 178.566 177.584 -0.078 0.000 1.218 59 A CA 2.459 54.460 52.037 -0.060 0.000 0.659 59 A CB -0.866 18.093 19.000 -0.067 0.000 0.853 59 A HN 0.590 nan 8.150 nan 0.000 0.466 60 G N -4.112 104.622 108.800 -0.109 0.000 2.393 60 G HA2 0.428 4.389 3.960 0.002 0.000 0.264 60 G HA3 0.428 4.389 3.960 0.002 0.000 0.264 60 G C -1.759 173.059 174.900 -0.136 0.000 1.221 60 G CA -0.241 44.803 45.100 -0.094 0.000 0.912 60 G HN 0.422 nan 8.290 nan 0.000 0.483 61 Y N 1.688 121.942 120.300 -0.076 0.000 2.349 61 Y HA 0.583 5.133 4.550 0.001 0.000 0.324 61 Y C 0.772 176.638 175.900 -0.058 0.000 1.005 61 Y CA -0.153 57.906 58.100 -0.068 0.000 1.240 61 Y CB 1.899 40.301 38.460 -0.097 0.000 1.117 61 Y HN 0.790 nan 8.280 nan 0.000 0.463 62 S N 0.891 116.622 115.700 0.052 0.000 2.690 62 S HA 0.288 4.759 4.470 0.002 0.000 0.285 62 S C 0.920 175.542 174.600 0.037 0.000 1.135 62 S CA -0.665 57.554 58.200 0.031 0.000 1.020 62 S CB 1.370 64.570 63.200 0.001 0.000 1.159 62 S HN 0.758 nan 8.310 nan 0.000 0.534 63 E N -0.238 119.967 120.200 0.007 0.000 2.435 63 E HA -0.049 4.302 4.350 0.002 0.000 0.195 63 E C 1.471 178.066 176.600 -0.007 0.000 1.029 63 E CA 0.672 57.066 56.400 -0.009 0.000 0.865 63 E CB 0.062 29.748 29.700 -0.023 0.000 0.833 63 E HN 0.791 nan 8.360 nan 0.000 0.510 64 E N 0.014 120.216 120.200 0.003 0.000 2.431 64 E HA -0.022 4.329 4.350 0.002 0.000 0.200 64 E C 1.490 178.104 176.600 0.023 0.000 0.995 64 E CA 0.210 56.610 56.400 -0.000 0.000 0.915 64 E CB 0.261 29.958 29.700 -0.004 0.000 0.930 64 E HN 0.146 nan 8.360 nan 0.000 0.496 65 E N 0.006 120.237 120.200 0.052 0.000 2.028 65 E HA -0.127 4.223 4.350 0.002 0.000 0.190 65 E C 1.759 178.468 176.600 0.183 0.000 0.984 65 E CA 1.328 57.794 56.400 0.111 0.000 0.800 65 E CB -0.181 29.593 29.700 0.123 0.000 0.758 65 E HN 0.366 nan 8.360 nan 0.000 0.448 66 C N 0.953 120.345 119.300 0.153 0.000 2.430 66 C HA -0.260 4.201 4.460 0.002 0.000 0.279 66 C C 2.190 177.210 174.990 0.049 0.000 1.117 66 C CA 1.212 60.273 59.018 0.072 0.000 1.910 66 C CB -0.925 26.806 27.740 -0.014 0.000 2.280 66 C HN 0.339 nan 8.230 nan 0.000 0.487 67 K N -0.363 120.049 120.400 0.020 0.000 2.400 67 K HA 0.012 4.333 4.320 0.002 0.000 0.194 67 K C 1.957 178.540 176.600 -0.028 0.000 1.033 67 K CA 0.324 56.589 56.287 -0.036 0.000 1.021 67 K CB -0.018 32.448 32.500 -0.056 0.000 0.808 67 K HN 0.597 nan 8.250 nan 0.000 0.505 68 Q N -0.581 119.223 119.800 0.007 0.000 2.444 68 Q HA -0.036 4.305 4.340 0.002 0.000 0.206 68 Q C 0.220 176.119 176.000 -0.168 0.000 0.948 68 Q CA 0.726 56.479 55.803 -0.082 0.000 0.946 68 Q CB 0.340 29.006 28.738 -0.120 0.000 1.027 68 Q HN 0.428 nan 8.270 nan 0.000 0.513 69 Y N 0.324 120.574 120.300 -0.082 0.000 2.555 69 Y HA 0.082 4.633 4.550 0.001 0.000 0.259 69 Y C 2.000 177.818 175.900 -0.138 0.000 1.179 69 Y CA -0.031 58.014 58.100 -0.093 0.000 1.230 69 Y CB 0.613 39.017 38.460 -0.092 0.000 1.146 69 Y HN 0.031 nan 8.280 nan 0.000 0.526 70 K N -0.330 120.011 120.400 -0.098 0.000 2.314 70 K HA 0.121 4.442 4.320 0.002 0.000 0.198 70 K C 1.700 178.016 176.600 -0.473 0.000 1.045 70 K CA 1.042 57.184 56.287 -0.241 0.000 0.988 70 K CB 0.096 32.467 32.500 -0.215 0.000 0.783 70 K HN 0.125 nan 8.250 nan 0.000 0.484 71 A N 0.947 123.617 122.820 -0.251 0.000 2.132 71 A HA 0.118 4.439 4.320 0.002 0.000 0.213 71 A C 2.008 179.548 177.584 -0.074 0.000 1.154 71 A CA 0.287 52.247 52.037 -0.129 0.000 0.753 71 A CB -0.182 18.813 19.000 -0.008 0.000 0.826 71 A HN 0.105 nan 8.150 nan 0.000 0.469 72 V N -0.028 119.834 119.914 -0.087 0.000 2.250 72 V HA -0.310 3.811 4.120 0.002 0.000 0.250 72 V C 2.538 178.573 176.094 -0.097 0.000 1.060 72 V CA 2.404 64.670 62.300 -0.057 0.000 1.030 72 V CB -1.079 30.744 31.823 -0.001 0.000 0.643 72 V HN 0.365 nan 8.190 nan 0.000 0.445 73 V N -1.051 118.758 119.914 -0.176 0.000 2.380 73 V HA -0.303 3.818 4.120 0.002 0.000 0.251 73 V C 2.273 178.210 176.094 -0.262 0.000 1.063 73 V CA 2.161 64.264 62.300 -0.328 0.000 1.055 73 V CB -0.857 30.782 31.823 -0.306 0.000 0.657 73 V HN 0.512 nan 8.190 nan 0.000 0.455 74 Y N 0.064 120.274 120.300 -0.149 0.000 2.145 74 Y HA -0.174 4.376 4.550 0.001 0.000 0.286 74 Y C 2.955 178.794 175.900 -0.102 0.000 1.145 74 Y CA 1.129 59.158 58.100 -0.119 0.000 1.148 74 Y CB -1.423 37.005 38.460 -0.054 0.000 0.981 74 Y HN 0.213 nan 8.280 nan 0.000 0.507 75 S N 0.077 115.815 115.700 0.063 0.000 2.365 75 S HA -0.256 4.215 4.470 0.002 0.000 0.225 75 S C 1.887 176.481 174.600 -0.009 0.000 1.039 75 S CA 1.782 59.993 58.200 0.019 0.000 1.033 75 S CB -0.551 62.662 63.200 0.021 0.000 0.887 75 S HN 0.612 nan 8.310 nan 0.000 0.447 76 N N -0.110 118.563 118.700 -0.045 0.000 2.007 76 N HA -0.137 4.604 4.740 0.002 0.000 0.197 76 N C 1.692 177.185 175.510 -0.029 0.000 1.050 76 N CA 1.849 54.874 53.050 -0.042 0.000 0.856 76 N CB -0.630 37.824 38.487 -0.056 0.000 1.050 76 N HN 0.420 nan 8.380 nan 0.000 0.423 77 T N 1.944 116.446 114.554 -0.087 0.000 2.327 77 T HA -0.300 4.051 4.350 0.002 0.000 0.205 77 T C 1.833 176.496 174.700 -0.061 0.000 1.544 77 T CA 2.022 64.076 62.100 -0.076 0.000 1.023 77 T CB -1.032 67.771 68.868 -0.109 0.000 0.802 77 T HN 0.258 nan 8.240 nan 0.000 0.450 78 I N 1.417 121.958 120.570 -0.049 0.000 2.493 78 I HA -0.147 4.024 4.170 0.002 0.000 0.254 78 I C 2.940 179.036 176.117 -0.034 0.000 1.160 78 I CA 1.434 62.702 61.300 -0.052 0.000 1.445 78 I CB -0.445 37.529 38.000 -0.043 0.000 1.086 78 I HN 0.417 nan 8.210 nan 0.000 0.433 79 Q N 0.670 120.464 119.800 -0.010 0.000 2.137 79 Q HA -0.121 4.220 4.340 0.002 0.000 0.198 79 Q C 2.208 178.225 176.000 0.029 0.000 0.960 79 Q CA 1.449 57.260 55.803 0.014 0.000 0.847 79 Q CB 0.194 28.949 28.738 0.028 0.000 0.915 79 Q HN 0.403 nan 8.270 nan 0.000 0.448 80 S N 1.175 116.890 115.700 0.025 0.000 2.351 80 S HA -0.116 4.355 4.470 0.002 0.000 0.220 80 S C 1.067 175.688 174.600 0.035 0.000 1.035 80 S CA 0.585 58.809 58.200 0.039 0.000 1.031 80 S CB -0.351 62.861 63.200 0.019 0.000 0.928 80 S HN 0.393 nan 8.310 nan 0.000 0.433 81 I N 1.826 122.386 120.570 -0.016 0.000 2.845 81 I HA -0.102 4.069 4.170 0.002 0.000 0.296 81 I C 0.684 176.780 176.117 -0.035 0.000 1.216 81 I CA 0.748 62.036 61.300 -0.020 0.000 1.438 81 I CB 0.044 38.021 38.000 -0.039 0.000 1.342 81 I HN 0.352 nan 8.210 nan 0.000 0.577 82 I N 3.512 124.056 120.570 -0.044 0.000 5.442 82 I HA -0.381 3.790 4.170 0.002 0.000 0.157 82 I C 1.281 177.430 176.117 0.055 0.000 1.809 82 I CA 1.017 62.306 61.300 -0.018 0.000 1.642 82 I CB -1.582 36.387 38.000 -0.053 0.000 3.315 82 I HN 0.718 nan 8.210 nan 0.000 0.201 83 A N -0.075 122.788 122.820 0.071 0.000 2.192 83 A HA 0.395 4.716 4.320 0.002 0.000 0.208 83 A C 1.761 179.376 177.584 0.051 0.000 1.220 83 A CA 0.340 52.426 52.037 0.081 0.000 0.900 83 A CB 0.038 19.104 19.000 0.111 0.000 0.937 83 A HN 0.395 nan 8.150 nan 0.000 0.487 84 I N 0.053 120.686 120.570 0.105 0.000 2.264 84 I HA -0.263 3.908 4.170 0.002 0.000 0.248 84 I C 2.133 178.255 176.117 0.010 0.000 1.111 84 I CA 1.494 62.845 61.300 0.085 0.000 1.382 84 I CB -0.343 37.780 38.000 0.205 0.000 1.060 84 I HN 0.275 nan 8.210 nan 0.000 0.418 85 I N 0.286 120.888 120.570 0.053 0.000 2.500 85 I HA -0.177 3.994 4.170 0.002 0.000 0.252 85 I C 2.705 178.853 176.117 0.051 0.000 1.142 85 I CA 0.700 62.040 61.300 0.067 0.000 1.451 85 I CB -0.281 37.794 38.000 0.125 0.000 1.093 85 I HN 0.169 nan 8.210 nan 0.000 0.430 86 R N 1.230 121.762 120.500 0.055 0.000 2.237 86 R HA -0.093 4.248 4.340 0.002 0.000 0.219 86 R C 2.009 178.274 176.300 -0.058 0.000 1.080 86 R CA 1.205 57.323 56.100 0.029 0.000 0.995 86 R CB 0.029 30.362 30.300 0.055 0.000 0.875 86 R HN 0.330 nan 8.270 nan 0.000 0.462 87 A N 0.080 122.809 122.820 -0.151 0.000 2.044 87 A HA 0.036 4.357 4.320 0.002 0.000 0.213 87 A C 1.957 179.432 177.584 -0.181 0.000 1.169 87 A CA 0.114 51.995 52.037 -0.260 0.000 0.724 87 A CB -0.152 18.497 19.000 -0.585 0.000 0.840 87 A HN 0.279 nan 8.150 nan 0.000 0.463 88 M N -0.278 119.239 119.600 -0.138 0.000 2.146 88 M HA -0.220 4.261 4.480 0.002 0.000 0.256 88 M C 1.812 178.051 176.300 -0.101 0.000 1.075 88 M CA 1.722 56.949 55.300 -0.120 0.000 1.082 88 M CB -0.180 32.332 32.600 -0.146 0.000 1.355 88 M HN 0.514 nan 8.290 nan 0.000 0.402 89 G N -1.710 107.045 108.800 -0.075 0.000 3.159 89 G HA2 0.046 4.007 3.960 0.002 0.000 0.232 89 G HA3 0.046 4.007 3.960 0.002 0.000 0.232 89 G C 1.223 176.096 174.900 -0.045 0.000 1.116 89 G CA -0.297 44.770 45.100 -0.055 0.000 0.767 89 G HN 0.264 nan 8.290 nan 0.000 0.547 90 R N -0.013 120.455 120.500 -0.054 0.000 2.310 90 R HA 0.283 4.624 4.340 0.002 0.000 0.202 90 R C 0.546 176.828 176.300 -0.029 0.000 0.933 90 R CA 0.206 56.283 56.100 -0.039 0.000 1.054 90 R CB 0.104 30.377 30.300 -0.045 0.000 0.985 90 R HN 0.343 nan 8.270 nan 0.000 0.489 91 L N 1.474 122.675 121.223 -0.037 0.000 3.431 91 L HA 0.176 4.517 4.340 0.002 0.000 0.316 91 L C -0.416 176.440 176.870 -0.023 0.000 1.305 91 L CA -0.379 54.448 54.840 -0.022 0.000 0.995 91 L CB 0.658 42.707 42.059 -0.018 0.000 1.411 91 L HN -0.130 nan 8.230 nan 0.000 0.610 92 K N 2.326 122.709 120.400 -0.028 0.000 2.438 92 K HA 0.066 4.387 4.320 0.002 0.000 0.270 92 K C -0.330 176.240 176.600 -0.050 0.000 1.095 92 K CA 0.907 57.169 56.287 -0.041 0.000 1.174 92 K CB 0.514 32.997 32.500 -0.029 0.000 0.830 92 K HN 0.279 nan 8.250 nan 0.000 0.487 93 I N 2.837 123.358 120.570 -0.080 0.000 2.608 93 I HA 0.210 4.381 4.170 0.002 0.000 0.295 93 I C 0.186 176.216 176.117 -0.146 0.000 1.049 93 I CA -0.893 60.353 61.300 -0.091 0.000 1.063 93 I CB 2.028 39.971 38.000 -0.096 0.000 1.248 93 I HN 0.561 nan 8.210 nan 0.000 0.424 94 D N 3.732 124.056 120.400 -0.126 0.000 2.569 94 D HA 0.467 5.108 4.640 0.002 0.000 0.266 94 D C -0.699 175.482 176.300 -0.198 0.000 1.164 94 D CA -0.352 53.551 54.000 -0.161 0.000 1.071 94 D CB 1.376 42.157 40.800 -0.033 0.000 1.183 94 D HN 0.052 nan 8.370 nan 0.000 0.613 95 F N -0.549 119.408 119.950 0.011 0.000 2.364 95 F HA 0.401 4.929 4.527 0.002 0.000 0.316 95 F C 1.684 177.488 175.800 0.006 0.000 1.133 95 F CA -0.242 57.765 58.000 0.011 0.000 1.051 95 F CB 0.943 39.951 39.000 0.014 0.000 1.342 95 F HN 0.411 nan 8.300 nan 0.000 0.507 96 G N -1.124 107.814 108.800 0.229 0.000 2.784 96 G HA2 0.085 4.046 3.960 0.002 0.000 0.208 96 G HA3 0.085 4.046 3.960 0.002 0.000 0.208 96 G C -0.592 174.358 174.900 0.083 0.000 1.120 96 G CA 0.236 45.400 45.100 0.107 0.000 0.774 96 G HN 0.423 nan 8.290 nan 0.000 0.528 97 D N -1.155 119.297 120.400 0.086 0.000 2.879 97 D HA 0.626 5.267 4.640 0.002 0.000 0.236 97 D C 0.607 176.920 176.300 0.021 0.000 1.171 97 D CA -0.030 53.992 54.000 0.036 0.000 0.868 97 D CB 1.908 42.714 40.800 0.009 0.000 1.598 97 D HN 0.033 nan 8.370 nan 0.000 0.497 98 S N 0.811 116.517 115.700 0.009 0.000 2.524 98 S HA 0.274 4.745 4.470 0.002 0.000 0.215 98 S C 1.605 176.168 174.600 -0.061 0.000 0.986 98 S CA 0.666 58.872 58.200 0.011 0.000 0.911 98 S CB 0.140 63.364 63.200 0.040 0.000 0.805 98 S HN 0.470 nan 8.310 nan 0.000 0.501 99 A N 2.019 124.800 122.820 -0.066 0.000 2.159 99 A HA -0.174 4.147 4.320 0.002 0.000 0.222 99 A C 2.113 179.601 177.584 -0.160 0.000 1.163 99 A CA 1.420 53.403 52.037 -0.089 0.000 0.664 99 A CB -0.348 18.613 19.000 -0.064 0.000 0.803 99 A HN 0.581 nan 8.150 nan 0.000 0.470 100 R N -0.967 119.353 120.500 -0.299 0.000 2.334 100 R HA 0.295 4.636 4.340 0.002 0.000 0.216 100 R C 1.428 177.393 176.300 -0.559 0.000 0.905 100 R CA 0.738 56.572 56.100 -0.443 0.000 1.064 100 R CB -0.411 29.540 30.300 -0.581 0.000 1.046 100 R HN 0.379 nan 8.270 nan 0.000 0.508 101 A N 1.940 124.484 122.820 -0.460 0.000 2.250 101 A HA -0.085 4.236 4.320 0.002 0.000 0.208 101 A C 0.997 178.517 177.584 -0.106 0.000 1.254 101 A CA 1.117 52.987 52.037 -0.278 0.000 0.858 101 A CB -0.294 18.668 19.000 -0.063 0.000 0.820 101 A HN 0.246 nan 8.150 nan 0.000 0.484 102 D N -2.087 118.235 120.400 -0.130 0.000 2.335 102 D HA -0.018 4.623 4.640 0.002 0.000 0.284 102 D C 0.826 177.099 176.300 -0.044 0.000 1.096 102 D CA 0.343 54.309 54.000 -0.057 0.000 0.844 102 D CB 0.026 40.782 40.800 -0.074 0.000 1.454 102 D HN 0.064 nan 8.370 nan 0.000 0.526 103 D N 0.429 120.782 120.400 -0.078 0.000 2.183 103 D HA 0.057 4.698 4.640 0.002 0.000 0.203 103 D C 2.029 178.318 176.300 -0.019 0.000 0.969 103 D CA 1.267 55.236 54.000 -0.053 0.000 0.842 103 D CB -0.120 40.636 40.800 -0.073 0.000 0.957 103 D HN 0.312 nan 8.370 nan 0.000 0.484 104 A N 1.090 123.909 122.820 -0.003 0.000 1.903 104 A HA -0.246 4.075 4.320 0.002 0.000 0.219 104 A C 2.177 179.863 177.584 0.170 0.000 1.191 104 A CA 1.496 53.590 52.037 0.094 0.000 0.638 104 A CB -0.570 18.521 19.000 0.152 0.000 0.823 104 A HN 0.103 nan 8.150 nan 0.000 0.451 105 R N -1.197 119.384 120.500 0.135 0.000 2.159 105 R HA -0.132 4.209 4.340 0.002 0.000 0.237 105 R C 1.811 178.189 176.300 0.130 0.000 1.131 105 R CA 1.479 57.670 56.100 0.152 0.000 0.982 105 R CB -0.114 30.232 30.300 0.076 0.000 0.868 105 R HN 0.536 nan 8.270 nan 0.000 0.453 106 Q N -0.023 119.816 119.800 0.065 0.000 2.396 106 Q HA -0.014 4.327 4.340 0.002 0.000 0.209 106 Q C 1.855 177.859 176.000 0.007 0.000 0.906 106 Q CA 0.213 56.034 55.803 0.029 0.000 0.927 106 Q CB 0.243 28.982 28.738 0.002 0.000 1.069 106 Q HN 0.251 nan 8.270 nan 0.000 0.523 107 L N -0.568 120.643 121.223 -0.020 0.000 2.072 107 L HA -0.017 4.324 4.340 0.002 0.000 0.205 107 L C 1.589 178.373 176.870 -0.144 0.000 1.079 107 L CA 1.679 56.447 54.840 -0.120 0.000 0.752 107 L CB -0.489 41.447 42.059 -0.205 0.000 0.906 107 L HN -0.011 nan 8.230 nan 0.000 0.436 108 F N -1.296 118.658 119.950 0.006 0.000 2.661 108 F HA 0.000 4.528 4.527 0.002 0.000 0.298 108 F C 2.058 177.859 175.800 0.001 0.000 1.137 108 F CA 0.728 58.732 58.000 0.006 0.000 1.454 108 F CB -0.294 38.712 39.000 0.010 0.000 1.103 108 F HN -0.085 nan 8.300 nan 0.000 0.577 109 V N -0.385 119.608 119.914 0.131 0.000 2.992 109 V HA -0.003 4.118 4.120 0.002 0.000 0.250 109 V C 0.761 176.875 176.094 0.034 0.000 1.090 109 V CA 0.472 62.818 62.300 0.077 0.000 1.101 109 V CB -0.232 31.624 31.823 0.055 0.000 0.743 109 V HN -0.000 nan 8.190 nan 0.000 0.468 110 L N 0.892 122.121 121.223 0.009 0.000 2.312 110 L HA 0.420 4.761 4.340 0.002 0.000 0.287 110 L C 1.483 178.345 176.870 -0.013 0.000 1.091 110 L CA 0.006 54.840 54.840 -0.010 0.000 0.846 110 L CB 0.610 42.653 42.059 -0.028 0.000 1.219 110 L HN 0.150 nan 8.230 nan 0.000 0.439 111 A N 3.199 126.017 122.820 -0.003 0.000 1.829 111 A HA 0.144 4.465 4.320 0.002 0.000 0.216 111 A C 1.805 179.400 177.584 0.019 0.000 1.207 111 A CA 1.732 53.778 52.037 0.016 0.000 0.622 111 A CB -0.715 18.292 19.000 0.011 0.000 0.846 111 A HN 0.984 nan 8.150 nan 0.000 0.447 112 G N -4.149 104.656 108.800 0.009 0.000 2.227 112 G HA2 0.252 4.213 3.960 0.002 0.000 0.168 112 G HA3 0.252 4.213 3.960 0.002 0.000 0.168 112 G C 0.696 175.590 174.900 -0.009 0.000 1.006 112 G CA 1.041 46.142 45.100 0.001 0.000 0.684 112 G HN 1.714 nan 8.290 nan 0.000 0.489 113 A N -1.393 121.420 122.820 -0.012 0.000 1.827 113 A HA 0.848 5.169 4.320 0.002 0.000 0.196 113 A C 1.587 179.150 177.584 -0.035 0.000 1.833 113 A CA 1.739 53.759 52.037 -0.029 0.000 1.363 113 A CB -0.297 18.677 19.000 -0.044 0.000 1.439 113 A HN 1.728 nan 8.150 nan 0.000 0.391 114 A N -0.863 121.942 122.820 -0.023 0.000 2.548 114 A HA 0.546 4.867 4.320 0.002 0.000 0.236 114 A C 0.416 178.097 177.584 0.161 0.000 1.246 114 A CA 1.068 53.123 52.037 0.029 0.000 0.993 114 A CB 0.254 19.131 19.000 -0.206 0.000 1.209 114 A HN 0.429 nan 8.150 nan 0.000 0.570 119 M N 3.635 122.961 119.600 -0.456 0.000 2.603 119 M HA 0.085 4.566 4.480 0.002 0.000 0.399 119 M C 0.409 176.574 176.300 -0.225 0.000 1.745 119 M CA 0.568 55.522 55.300 -0.577 0.000 1.055 119 M CB -0.281 31.614 32.600 -1.176 0.000 2.144 119 M HN 0.554 nan 8.290 nan 0.000 0.483 120 T N 2.403 116.881 114.554 -0.126 0.000 2.849 120 T HA 0.788 5.139 4.350 0.002 0.000 0.276 120 T C 0.932 175.597 174.700 -0.060 0.000 0.971 120 T CA -0.477 61.592 62.100 -0.052 0.000 0.949 120 T CB 1.055 69.904 68.868 -0.031 0.000 1.093 120 T HN 0.743 nan 8.240 nan 0.000 0.545 121 A N -0.873 121.926 122.820 -0.034 0.000 2.081 121 A HA 0.176 4.497 4.320 0.002 0.000 0.214 121 A C 2.194 179.759 177.584 -0.032 0.000 1.158 121 A CA 0.849 52.867 52.037 -0.032 0.000 0.724 121 A CB -0.858 18.132 19.000 -0.017 0.000 0.826 121 A HN 0.994 nan 8.150 nan 0.000 0.463 122 E N -0.334 119.848 120.200 -0.031 0.000 2.072 122 E HA -0.184 4.167 4.350 0.002 0.000 0.191 122 E C 1.848 178.424 176.600 -0.040 0.000 0.985 122 E CA 1.218 57.599 56.400 -0.031 0.000 0.801 122 E CB -0.129 29.554 29.700 -0.028 0.000 0.750 122 E HN 0.483 nan 8.360 nan 0.000 0.452 123 L N 0.649 121.840 121.223 -0.053 0.000 2.027 123 L HA -0.085 4.256 4.340 0.002 0.000 0.206 123 L C 2.316 179.143 176.870 -0.072 0.000 1.074 123 L CA 1.933 56.732 54.840 -0.067 0.000 0.745 123 L CB -0.532 41.477 42.059 -0.085 0.000 0.898 123 L HN 0.150 nan 8.230 nan 0.000 0.433 124 A N -0.620 122.155 122.820 -0.076 0.000 1.997 124 A HA -0.200 4.121 4.320 0.002 0.000 0.221 124 A C 2.242 179.800 177.584 -0.043 0.000 1.172 124 A CA 1.844 53.842 52.037 -0.066 0.000 0.645 124 A CB -1.488 17.471 19.000 -0.068 0.000 0.813 124 A HN 0.559 nan 8.150 nan 0.000 0.454 125 G N -1.442 107.338 108.800 -0.034 0.000 2.551 125 G HA2 0.108 4.069 3.960 0.002 0.000 0.216 125 G HA3 0.108 4.069 3.960 0.002 0.000 0.216 125 G C 1.401 176.289 174.900 -0.020 0.000 1.137 125 G CA 0.813 45.900 45.100 -0.022 0.000 0.798 125 G HN 0.281 nan 8.290 nan 0.000 0.536 126 V N 1.333 121.230 119.914 -0.028 0.000 2.287 126 V HA -0.181 3.939 4.120 0.002 0.000 0.248 126 V C 2.769 178.854 176.094 -0.014 0.000 1.053 126 V CA 1.610 63.894 62.300 -0.026 0.000 1.027 126 V CB -0.304 31.497 31.823 -0.036 0.000 0.646 126 V HN 0.408 nan 8.190 nan 0.000 0.447 127 I N -0.525 120.032 120.570 -0.021 0.000 2.252 127 I HA -0.254 3.917 4.170 0.002 0.000 0.245 127 I C 2.534 178.674 176.117 0.038 0.000 1.102 127 I CA 1.654 62.949 61.300 -0.010 0.000 1.385 127 I CB -0.467 37.502 38.000 -0.051 0.000 1.064 127 I HN 0.259 nan 8.210 nan 0.000 0.414 128 K N 1.235 121.653 120.400 0.029 0.000 2.074 128 K HA -0.201 4.120 4.320 0.002 0.000 0.209 128 K C 2.240 178.891 176.600 0.084 0.000 1.048 128 K CA 1.659 57.987 56.287 0.069 0.000 0.926 128 K CB -0.002 32.518 32.500 0.033 0.000 0.713 128 K HN 0.224 nan 8.250 nan 0.000 0.444 129 R N -0.017 120.511 120.500 0.047 0.000 2.161 129 R HA 0.045 4.386 4.340 0.002 0.000 0.213 129 R C 2.297 178.628 176.300 0.051 0.000 1.055 129 R CA 0.668 56.789 56.100 0.035 0.000 0.996 129 R CB -0.167 30.135 30.300 0.004 0.000 0.901 129 R HN 0.177 nan 8.270 nan 0.000 0.456 130 L N -0.078 121.188 121.223 0.071 0.000 2.013 130 L HA -0.235 4.106 4.340 0.002 0.000 0.212 130 L C 2.291 179.268 176.870 0.178 0.000 1.073 130 L CA 1.462 56.374 54.840 0.120 0.000 0.753 130 L CB -0.484 41.643 42.059 0.113 0.000 0.890 130 L HN 0.472 nan 8.230 nan 0.000 0.432 131 W N 0.406 121.698 121.300 -0.014 0.000 3.180 131 W HA -0.039 4.623 4.660 0.002 0.000 0.254 131 W C 1.744 178.247 176.519 -0.026 0.000 1.318 131 W CA 0.223 57.546 57.345 -0.036 0.000 1.608 131 W CB 0.331 29.753 29.460 -0.064 0.000 1.124 131 W HN 0.020 nan 8.180 nan 0.000 0.694 132 K N 1.163 121.550 120.400 -0.022 0.000 2.374 132 K HA 0.044 4.365 4.320 0.002 0.000 0.202 132 K C -0.832 175.717 176.600 -0.085 0.000 1.040 132 K CA 0.129 56.351 56.287 -0.107 0.000 1.085 132 K CB 0.055 32.544 32.500 -0.019 0.000 0.873 132 K HN 0.073 nan 8.250 nan 0.000 0.539 133 D N -0.707 119.669 120.400 -0.040 0.000 2.268 133 D HA 0.066 4.707 4.640 0.002 0.000 0.249 133 D C 1.188 177.480 176.300 -0.013 0.000 1.008 133 D CA -0.144 53.858 54.000 0.002 0.000 0.939 133 D CB 1.603 42.447 40.800 0.074 0.000 1.170 133 D HN -0.059 nan 8.370 nan 0.000 0.468 134 S N 1.321 117.024 115.700 0.004 0.000 2.371 134 S HA 0.011 4.482 4.470 0.002 0.000 0.224 134 S C 1.809 176.408 174.600 -0.002 0.000 1.029 134 S CA 0.711 58.904 58.200 -0.012 0.000 0.978 134 S CB -0.367 62.831 63.200 -0.004 0.000 0.833 134 S HN 0.521 nan 8.310 nan 0.000 0.466 135 G N 0.080 108.892 108.800 0.020 0.000 3.314 135 G HA2 0.403 4.364 3.960 0.002 0.000 0.238 135 G HA3 0.403 4.364 3.960 0.002 0.000 0.238 135 G C 0.810 175.710 174.900 -0.000 0.000 1.184 135 G CA 0.113 45.212 45.100 -0.001 0.000 0.806 135 G HN 0.428 nan 8.290 nan 0.000 0.536 136 V N -0.466 119.464 119.914 0.026 0.000 3.263 136 V HA 0.013 4.134 4.120 0.002 0.000 0.248 136 V C 2.279 178.402 176.094 0.049 0.000 1.145 136 V CA 0.595 62.928 62.300 0.056 0.000 1.107 136 V CB 0.515 32.405 31.823 0.112 0.000 0.797 136 V HN 0.268 nan 8.190 nan 0.000 0.467 137 Q N 0.123 119.907 119.800 -0.026 0.000 2.541 137 Q HA 0.023 4.364 4.340 0.002 0.000 0.215 137 Q C 1.882 177.925 176.000 0.072 0.000 0.977 137 Q CA 1.242 57.026 55.803 -0.033 0.000 0.934 137 Q CB 0.100 28.751 28.738 -0.146 0.000 0.988 137 Q HN 0.659 nan 8.270 nan 0.000 0.521 138 A N -1.004 121.853 122.820 0.062 0.000 2.127 138 A HA -0.005 4.316 4.320 0.002 0.000 0.204 138 A C 2.097 179.723 177.584 0.071 0.000 1.243 138 A CA 0.129 52.193 52.037 0.046 0.000 0.887 138 A CB -0.495 18.516 19.000 0.018 0.000 0.933 138 A HN 0.416 nan 8.150 nan 0.000 0.479 139 C N -1.123 118.237 119.300 0.101 0.000 2.467 139 C HA 0.046 4.507 4.460 0.002 0.000 0.279 139 C C 2.301 177.445 174.990 0.257 0.000 1.347 139 C CA 1.146 60.250 59.018 0.144 0.000 1.748 139 C CB -1.518 26.267 27.740 0.075 0.000 1.977 139 C HN 0.621 nan 8.230 nan 0.000 0.501 140 F N 2.434 122.464 119.950 0.132 0.000 2.095 140 F HA -0.034 4.494 4.527 0.002 0.000 0.298 140 F C 1.925 177.783 175.800 0.097 0.000 1.104 140 F CA 1.869 59.964 58.000 0.159 0.000 1.232 140 F CB -0.613 38.479 39.000 0.153 0.000 0.987 140 F HN 0.206 nan 8.300 nan 0.000 0.475 141 N N 0.748 119.397 118.700 -0.084 0.000 2.421 141 N HA 0.017 4.758 4.740 0.002 0.000 0.201 141 N C 0.424 175.841 175.510 -0.155 0.000 1.198 141 N CA 0.372 53.285 53.050 -0.229 0.000 0.838 141 N CB -0.175 38.258 38.487 -0.090 0.000 1.011 141 N HN 0.415 nan 8.380 nan 0.000 0.463 142 R N -0.267 120.184 120.500 -0.081 0.000 2.690 142 R HA 0.126 4.467 4.340 0.002 0.000 0.419 142 R C 1.148 177.389 176.300 -0.097 0.000 1.090 142 R CA -0.029 56.046 56.100 -0.042 0.000 1.064 142 R CB 0.338 30.668 30.300 0.050 0.000 1.391 142 R HN 0.105 nan 8.270 nan 0.000 0.586 143 S N 0.545 116.076 115.700 -0.281 0.000 2.469 143 S HA -0.216 4.255 4.470 0.002 0.000 0.238 143 S C 1.738 176.065 174.600 -0.455 0.000 0.998 143 S CA 0.683 58.524 58.200 -0.599 0.000 0.957 143 S CB -0.229 62.667 63.200 -0.507 0.000 0.764 143 S HN 0.457 nan 8.310 nan 0.000 0.514 144 R N 1.930 122.272 120.500 -0.263 0.000 2.261 144 R HA -0.100 4.241 4.340 0.002 0.000 0.236 144 R C 1.410 177.620 176.300 -0.149 0.000 1.141 144 R CA 1.649 57.631 56.100 -0.195 0.000 1.001 144 R CB -0.810 29.398 30.300 -0.154 0.000 0.866 144 R HN 0.568 nan 8.270 nan 0.000 0.468 145 E N 0.070 120.197 120.200 -0.122 0.000 2.442 145 E HA 0.012 4.363 4.350 0.002 0.000 0.195 145 E C -0.275 176.400 176.600 0.125 0.000 1.030 145 E CA 0.324 56.737 56.400 0.023 0.000 0.869 145 E CB 0.059 29.811 29.700 0.087 0.000 0.857 145 E HN 0.532 nan 8.360 nan 0.000 0.505 146 Y N -1.286 119.015 120.300 0.002 0.000 2.857 146 Y HA 0.410 4.961 4.550 0.001 0.000 0.318 146 Y C -0.602 175.309 175.900 0.018 0.000 1.313 146 Y CA -1.715 56.394 58.100 0.015 0.000 1.117 146 Y CB 0.325 38.801 38.460 0.027 0.000 1.344 146 Y HN -0.324 nan 8.280 nan 0.000 0.525 147 Q N 2.268 122.162 119.800 0.157 0.000 2.361 147 Q HA 0.425 4.766 4.340 0.002 0.000 0.250 147 Q C -1.366 174.698 176.000 0.107 0.000 1.023 147 Q CA -0.144 55.710 55.803 0.086 0.000 0.915 147 Q CB 1.414 30.195 28.738 0.073 0.000 1.238 147 Q HN 0.757 nan 8.270 nan 0.000 0.451 148 L N 2.509 123.755 121.223 0.039 0.000 2.388 148 L HA 0.472 4.813 4.340 0.002 0.000 0.264 148 L C -0.963 175.947 176.870 0.067 0.000 0.998 148 L CA -0.646 54.245 54.840 0.085 0.000 0.817 148 L CB 1.974 44.104 42.059 0.119 0.000 1.338 148 L HN 0.326 nan 8.230 nan 0.000 0.414 149 N N 1.300 120.051 118.700 0.085 0.000 2.479 149 N HA 0.116 4.857 4.740 0.002 0.000 0.257 149 N C -0.295 175.260 175.510 0.076 0.000 1.232 149 N CA 0.126 53.221 53.050 0.075 0.000 0.920 149 N CB 0.531 39.071 38.487 0.089 0.000 1.105 149 N HN 0.607 nan 8.380 nan 0.000 0.444 150 D N -1.222 119.212 120.400 0.055 0.000 2.349 150 D HA 0.022 4.663 4.640 0.002 0.000 0.215 150 D C 0.302 176.626 176.300 0.039 0.000 1.016 150 D CA 0.495 54.525 54.000 0.050 0.000 0.870 150 D CB 0.110 40.928 40.800 0.029 0.000 0.917 150 D HN 0.241 nan 8.370 nan 0.000 0.524 151 S N -0.016 115.700 115.700 0.027 0.000 2.597 151 S HA 0.304 4.775 4.470 0.002 0.000 0.224 151 S C 1.889 176.519 174.600 0.049 0.000 0.955 151 S CA 0.065 58.254 58.200 -0.018 0.000 0.933 151 S CB 0.172 63.329 63.200 -0.072 0.000 0.788 151 S HN 0.363 nan 8.310 nan 0.000 0.488 152 A N 1.698 124.566 122.820 0.080 0.000 1.927 152 A HA -0.106 4.215 4.320 0.002 0.000 0.220 152 A C 2.246 179.790 177.584 -0.067 0.000 1.185 152 A CA 1.941 54.002 52.037 0.039 0.000 0.639 152 A CB -0.780 18.269 19.000 0.081 0.000 0.820 152 A HN 0.579 nan 8.150 nan 0.000 0.451 153 A N -2.276 120.553 122.820 0.015 0.000 1.943 153 A HA 0.119 4.440 4.320 0.002 0.000 0.213 153 A C 1.979 179.555 177.584 -0.014 0.000 1.181 153 A CA 1.145 53.177 52.037 -0.009 0.000 0.653 153 A CB -0.772 18.318 19.000 0.150 0.000 0.833 153 A HN 0.667 nan 8.150 nan 0.000 0.451 154 Y N -0.438 119.795 120.300 -0.112 0.000 2.062 154 Y HA -0.389 4.162 4.550 0.001 0.000 0.273 154 Y C 2.129 177.934 175.900 -0.158 0.000 1.206 154 Y CA 2.710 60.703 58.100 -0.177 0.000 1.125 154 Y CB -0.415 37.855 38.460 -0.316 0.000 0.951 154 Y HN 0.391 nan 8.280 nan 0.000 0.501 155 Y N -0.901 119.350 120.300 -0.080 0.000 2.301 155 Y HA -0.045 4.506 4.550 0.002 0.000 0.295 155 Y C 2.216 177.956 175.900 -0.267 0.000 1.119 155 Y CA 1.291 59.303 58.100 -0.147 0.000 1.162 155 Y CB -0.656 37.786 38.460 -0.031 0.000 1.046 155 Y HN 0.073 nan 8.280 nan 0.000 0.538 156 L N -0.307 120.754 121.223 -0.270 0.000 2.093 156 L HA -0.176 4.165 4.340 0.002 0.000 0.208 156 L C 1.520 178.126 176.870 -0.440 0.000 1.085 156 L CA 1.118 55.629 54.840 -0.550 0.000 0.755 156 L CB -0.629 40.748 42.059 -1.137 0.000 0.904 156 L HN 0.108 nan 8.230 nan 0.000 0.435 157 N N -0.441 118.128 118.700 -0.218 0.000 2.609 157 N HA -0.127 4.614 4.740 0.002 0.000 0.190 157 N C 0.548 176.018 175.510 -0.067 0.000 1.157 157 N CA 0.848 53.895 53.050 -0.006 0.000 0.918 157 N CB -0.174 38.365 38.487 0.086 0.000 0.978 157 N HN 0.292 nan 8.380 nan 0.000 0.448 158 D N -0.099 120.216 120.400 -0.142 0.000 2.696 158 D HA 0.098 4.739 4.640 0.002 0.000 0.269 158 D C 1.161 177.389 176.300 -0.120 0.000 1.319 158 D CA -0.234 53.684 54.000 -0.136 0.000 0.826 158 D CB 0.339 41.004 40.800 -0.224 0.000 1.086 158 D HN 0.061 nan 8.370 nan 0.000 0.481 159 L N 0.220 121.377 121.223 -0.111 0.000 2.217 159 L HA -0.047 4.294 4.340 0.002 0.000 0.211 159 L C 1.587 178.402 176.870 -0.092 0.000 1.107 159 L CA 1.431 56.204 54.840 -0.112 0.000 0.783 159 L CB 0.089 42.078 42.059 -0.118 0.000 0.919 159 L HN -0.116 nan 8.230 nan 0.000 0.442 160 D N -0.362 120.001 120.400 -0.063 0.000 2.133 160 D HA -0.272 4.369 4.640 0.002 0.000 0.195 160 D C 2.317 178.582 176.300 -0.058 0.000 0.997 160 D CA 1.532 55.501 54.000 -0.051 0.000 0.840 160 D CB 0.012 40.795 40.800 -0.029 0.000 0.947 160 D HN 0.346 nan 8.370 nan 0.000 0.452 161 R N 0.108 120.571 120.500 -0.062 0.000 2.075 161 R HA -0.129 4.212 4.340 0.002 0.000 0.230 161 R C 2.396 178.644 176.300 -0.087 0.000 1.140 161 R CA 1.289 57.364 56.100 -0.041 0.000 0.928 161 R CB -0.807 29.484 30.300 -0.014 0.000 0.834 161 R HN 0.161 nan 8.270 nan 0.000 0.429 162 I N 1.433 121.823 120.570 -0.299 0.000 2.237 162 I HA -0.431 3.740 4.170 0.002 0.000 0.245 162 I C 2.294 178.177 176.117 -0.390 0.000 1.013 162 I CA 2.310 63.188 61.300 -0.703 0.000 1.298 162 I CB -0.299 37.428 38.000 -0.455 0.000 0.995 162 I HN 0.530 nan 8.210 nan 0.000 0.422 163 A N -0.723 121.987 122.820 -0.183 0.000 2.067 163 A HA -0.125 4.196 4.320 0.002 0.000 0.219 163 A C 1.369 178.928 177.584 -0.041 0.000 1.158 163 A CA 0.755 52.732 52.037 -0.101 0.000 0.661 163 A CB -0.372 18.573 19.000 -0.091 0.000 0.801 163 A HN 0.487 nan 8.150 nan 0.000 0.452 164 Q N -0.179 119.611 119.800 -0.016 0.000 2.700 164 Q HA 0.190 4.531 4.340 0.002 0.000 0.232 164 Q C -2.402 173.626 176.000 0.045 0.000 1.110 164 Q CA -0.675 55.140 55.803 0.020 0.000 1.026 164 Q CB -0.278 28.485 28.738 0.041 0.000 1.311 164 Q HN 0.321 nan 8.270 nan 0.000 0.583 165 P HA 0.372 nan 4.420 nan 0.000 0.313 165 P C -0.847 176.471 177.300 0.031 0.000 1.452 165 P CA -0.453 62.668 63.100 0.035 0.000 1.129 165 P CB 1.681 33.392 31.700 0.017 0.000 1.417 166 N N -0.733 117.978 118.700 0.019 0.000 2.976 166 N HA -0.213 4.528 4.740 0.002 0.000 0.206 166 N C -0.039 175.490 175.510 0.032 0.000 0.910 166 N CA 0.586 53.641 53.050 0.010 0.000 1.030 166 N CB -2.691 35.801 38.487 0.008 0.000 1.019 166 N HN 0.601 nan 8.380 nan 0.000 0.577 167 Y N 2.620 122.907 120.300 -0.022 0.000 2.914 167 Y HA -0.103 4.448 4.550 0.002 0.000 0.381 167 Y C 0.169 176.050 175.900 -0.032 0.000 1.223 167 Y CA 0.957 59.046 58.100 -0.018 0.000 1.612 167 Y CB -0.120 38.343 38.460 0.005 0.000 1.092 167 Y HN 0.163 nan 8.280 nan 0.000 0.549 168 I N 9.324 129.568 120.570 -0.543 0.000 2.478 168 I HA 0.298 4.469 4.170 0.002 0.000 0.287 168 I C -2.134 173.589 176.117 -0.657 0.000 1.042 168 I CA -2.214 58.755 61.300 -0.553 0.000 1.067 168 I CB 1.815 39.670 38.000 -0.241 0.000 1.233 168 I HN 0.451 nan 8.210 nan 0.000 0.431 172 Q N 1.509 121.259 119.800 -0.083 0.000 2.079 172 Q HA -0.101 4.240 4.340 0.002 0.000 0.200 172 Q C 1.020 176.958 176.000 -0.104 0.000 0.974 172 Q CA 2.374 58.119 55.803 -0.098 0.000 0.840 172 Q CB 0.013 28.733 28.738 -0.030 0.000 0.898 172 Q HN 0.315 nan 8.270 nan 0.000 0.430 173 D N -0.900 119.519 120.400 0.032 0.000 2.116 173 D HA -0.158 4.483 4.640 0.002 0.000 0.193 173 D C 1.818 178.108 176.300 -0.016 0.000 0.998 173 D CA 1.568 55.638 54.000 0.117 0.000 0.836 173 D CB -0.272 40.648 40.800 0.200 0.000 0.951 173 D HN 0.163 nan 8.370 nan 0.000 0.449 174 V N 0.712 120.512 119.914 -0.190 0.000 2.392 174 V HA -0.215 3.906 4.120 0.002 0.000 0.249 174 V C 2.521 178.399 176.094 -0.360 0.000 1.059 174 V CA 1.185 63.246 62.300 -0.399 0.000 1.051 174 V CB -0.517 30.860 31.823 -0.743 0.000 0.658 174 V HN 0.212 nan 8.190 nan 0.000 0.455 175 L N -0.327 120.716 121.223 -0.300 0.000 2.217 175 L HA -0.059 4.282 4.340 0.002 0.000 0.211 175 L C 2.645 179.387 176.870 -0.213 0.000 1.107 175 L CA 1.013 55.703 54.840 -0.250 0.000 0.783 175 L CB -0.599 41.325 42.059 -0.226 0.000 0.919 175 L HN 0.252 nan 8.230 nan 0.000 0.442 176 R N 0.103 120.456 120.500 -0.246 0.000 2.293 176 R HA -0.049 4.292 4.340 0.002 0.000 0.219 176 R C 0.959 177.243 176.300 -0.026 0.000 1.091 176 R CA 0.899 56.860 56.100 -0.231 0.000 1.004 176 R CB -1.343 28.609 30.300 -0.579 0.000 0.865 176 R HN 0.457 nan 8.270 nan 0.000 0.469 177 T N -0.146 114.425 114.554 0.029 0.000 2.898 177 T HA 0.234 4.585 4.350 0.002 0.000 0.301 177 T C 0.254 174.990 174.700 0.060 0.000 1.049 177 T CA -0.767 61.388 62.100 0.092 0.000 1.095 177 T CB 1.395 70.311 68.868 0.080 0.000 0.976 177 T HN -0.064 nan 8.240 nan 0.000 0.539 178 R N 2.333 122.881 120.500 0.081 0.000 2.332 178 R HA 0.498 4.839 4.340 0.002 0.000 0.306 178 R C -1.266 175.067 176.300 0.057 0.000 1.117 178 R CA -0.829 55.306 56.100 0.059 0.000 1.108 178 R CB -0.466 29.872 30.300 0.063 0.000 1.126 178 R HN 0.631 nan 8.270 nan 0.000 0.548 179 V N 3.725 123.673 119.914 0.057 0.000 2.644 179 V HA 0.343 4.464 4.120 0.002 0.000 0.295 179 V C 0.122 176.244 176.094 0.046 0.000 1.053 179 V CA -0.806 61.529 62.300 0.057 0.000 0.987 179 V CB 1.535 33.404 31.823 0.077 0.000 1.006 179 V HN 0.525 nan 8.190 nan 0.000 0.472 180 K N 2.715 123.140 120.400 0.041 0.000 2.267 180 K HA 0.347 4.668 4.320 0.002 0.000 0.282 180 K C -0.374 176.250 176.600 0.040 0.000 1.078 180 K CA 0.155 56.466 56.287 0.040 0.000 0.903 180 K CB 0.409 32.931 32.500 0.036 0.000 1.111 180 K HN 0.761 nan 8.250 nan 0.000 0.475 181 T N 4.055 118.635 114.554 0.045 0.000 2.749 181 T HA 0.290 4.641 4.350 0.002 0.000 0.287 181 T C -0.246 174.487 174.700 0.055 0.000 0.970 181 T CA -0.704 61.423 62.100 0.045 0.000 0.980 181 T CB 0.955 69.848 68.868 0.042 0.000 0.924 181 T HN 0.748 nan 8.240 nan 0.000 0.456 182 T N 0.523 115.109 114.554 0.053 0.000 2.927 182 T HA 0.806 5.157 4.350 0.002 0.000 0.281 182 T C 0.809 175.548 174.700 0.066 0.000 0.998 182 T CA 0.088 62.226 62.100 0.064 0.000 1.019 182 T CB 1.316 70.217 68.868 0.056 0.000 1.061 182 T HN 1.121 nan 8.240 nan 0.000 0.518 183 G N 0.801 109.652 108.800 0.085 0.000 2.499 183 G HA2 -0.095 3.866 3.960 0.002 0.000 0.232 183 G HA3 -0.095 3.866 3.960 0.002 0.000 0.232 183 G C -0.766 174.176 174.900 0.069 0.000 1.251 183 G CA -0.241 44.907 45.100 0.080 0.000 0.917 183 G HN 1.025 nan 8.290 nan 0.000 0.580 184 I N 0.477 121.084 120.570 0.062 0.000 2.465 184 I HA 0.519 4.690 4.170 0.002 0.000 0.291 184 I C 0.028 176.180 176.117 0.059 0.000 1.014 184 I CA -0.963 60.373 61.300 0.061 0.000 1.093 184 I CB 1.961 40.012 38.000 0.085 0.000 1.267 184 I HN 0.433 nan 8.210 nan 0.000 0.431 185 V N 5.412 125.351 119.914 0.043 0.000 2.581 185 V HA 0.454 4.575 4.120 0.002 0.000 0.303 185 V C -0.328 175.729 176.094 -0.062 0.000 1.041 185 V CA -0.671 61.629 62.300 -0.000 0.000 0.907 185 V CB 1.962 33.781 31.823 -0.007 0.000 0.994 185 V HN 0.709 nan 8.190 nan 0.000 0.442 186 E N 1.705 121.828 120.200 -0.128 0.000 2.218 186 E HA 0.605 4.956 4.350 0.002 0.000 0.263 186 E C -1.322 175.164 176.600 -0.191 0.000 0.879 186 E CA -0.360 55.870 56.400 -0.284 0.000 0.762 186 E CB 1.911 31.437 29.700 -0.289 0.000 1.166 186 E HN 0.765 nan 8.360 nan 0.000 0.415 187 T N 3.295 117.773 114.554 -0.127 0.000 2.876 187 T HA 0.384 4.735 4.350 0.002 0.000 0.289 187 T C -1.049 173.816 174.700 0.275 0.000 1.014 187 T CA -0.613 61.501 62.100 0.024 0.000 0.986 187 T CB 0.974 69.857 68.868 0.026 0.000 1.021 187 T HN 0.400 nan 8.240 nan 0.000 0.458 188 H N 2.085 121.169 119.070 0.023 0.000 2.481 188 H HA 0.617 5.174 4.556 0.002 0.000 0.333 188 H C -0.875 174.544 175.328 0.152 0.000 1.066 188 H CA -0.976 55.101 56.048 0.048 0.000 1.209 188 H CB 1.266 31.034 29.762 0.010 0.000 1.445 188 H HN 0.622 nan 8.280 nan 0.000 0.488 189 F N -0.539 119.472 119.950 0.101 0.000 2.665 189 F HA 0.407 4.935 4.527 0.002 0.000 0.308 189 F C -1.394 174.412 175.800 0.010 0.000 1.112 189 F CA -0.925 57.095 58.000 0.034 0.000 0.972 189 F CB 1.412 40.417 39.000 0.009 0.000 1.295 189 F HN 0.187 nan 8.300 nan 0.000 0.440 190 T N 4.062 118.631 114.554 0.025 0.000 2.758 190 T HA 0.589 4.940 4.350 0.002 0.000 0.285 190 T C -1.694 173.053 174.700 0.079 0.000 0.981 190 T CA -0.199 61.855 62.100 -0.076 0.000 0.965 190 T CB 0.732 69.451 68.868 -0.247 0.000 0.927 190 T HN 0.584 nan 8.240 nan 0.000 0.448 191 F N 3.200 123.119 119.950 -0.052 0.000 2.573 191 F HA 0.377 4.905 4.527 0.002 0.000 0.316 191 F C 0.296 176.110 175.800 0.023 0.000 1.148 191 F CA -1.650 56.297 58.000 -0.089 0.000 0.940 191 F CB 1.257 40.029 39.000 -0.380 0.000 1.214 191 F HN 0.622 nan 8.300 nan 0.000 0.448 192 K N 3.818 124.010 120.400 -0.346 0.000 2.905 192 K HA -0.296 4.025 4.320 0.002 0.000 0.256 192 K C -0.092 176.435 176.600 -0.122 0.000 1.008 192 K CA 1.278 57.399 56.287 -0.277 0.000 0.752 192 K CB -0.980 31.277 32.500 -0.405 0.000 1.216 192 K HN 0.777 nan 8.250 nan 0.000 0.479 193 D N -1.750 118.623 120.400 -0.046 0.000 3.087 193 D HA -0.108 4.533 4.640 0.002 0.000 0.208 193 D C -0.687 175.662 176.300 0.082 0.000 1.030 193 D CA 0.919 54.934 54.000 0.024 0.000 0.976 193 D CB -0.942 39.867 40.800 0.015 0.000 1.063 193 D HN 0.337 nan 8.370 nan 0.000 0.443 194 L N 0.929 122.181 121.223 0.048 0.000 2.334 194 L HA 0.473 4.814 4.340 0.002 0.000 0.275 194 L C 0.815 177.716 176.870 0.052 0.000 1.036 194 L CA -0.748 54.128 54.840 0.060 0.000 0.807 194 L CB 1.394 43.375 42.059 -0.130 0.000 1.231 194 L HN 0.003 nan 8.230 nan 0.000 0.438 195 H N 2.537 121.514 119.070 -0.155 0.000 2.690 195 H HA 0.311 4.868 4.556 0.002 0.000 0.289 195 H C -1.150 174.029 175.328 -0.249 0.000 1.089 195 H CA -0.303 55.655 56.048 -0.150 0.000 1.299 195 H CB 0.815 30.500 29.762 -0.128 0.000 1.405 195 H HN 0.319 nan 8.280 nan 0.000 0.463 196 F N 3.397 123.156 119.950 -0.318 0.000 2.436 196 F HA 0.270 4.798 4.527 0.002 0.000 0.340 196 F C 0.397 175.981 175.800 -0.361 0.000 1.113 196 F CA -0.742 57.033 58.000 -0.374 0.000 1.022 196 F CB 1.281 39.828 39.000 -0.755 0.000 1.128 196 F HN 0.239 nan 8.300 nan 0.000 0.466 197 K N 4.920 125.256 120.400 -0.106 0.000 2.259 197 K HA 0.603 4.924 4.320 0.002 0.000 0.252 197 K C -1.120 175.496 176.600 0.025 0.000 0.936 197 K CA -0.755 55.475 56.287 -0.095 0.000 0.810 197 K CB 2.880 35.325 32.500 -0.091 0.000 1.143 197 K HN 0.701 nan 8.250 nan 0.000 0.427 198 M N 3.054 122.617 119.600 -0.062 0.000 2.151 198 M HA 0.381 4.862 4.480 0.002 0.000 0.290 198 M C -1.830 174.342 176.300 -0.213 0.000 0.965 198 M CA -0.689 54.629 55.300 0.030 0.000 0.930 198 M CB 0.967 33.635 32.600 0.114 0.000 1.560 198 M HN 0.476 nan 8.290 nan 0.000 0.438 199 F N 2.420 122.390 119.950 0.033 0.000 2.411 199 F HA 0.344 4.872 4.527 0.002 0.000 0.352 199 F C 0.186 175.955 175.800 -0.053 0.000 1.123 199 F CA -0.711 57.284 58.000 -0.008 0.000 1.044 199 F CB 0.953 39.935 39.000 -0.030 0.000 1.135 199 F HN 0.418 nan 8.300 nan 0.000 0.461 200 D N 3.627 124.074 120.400 0.077 0.000 2.316 200 D HA 0.298 4.939 4.640 0.002 0.000 0.245 200 D C -1.034 175.234 176.300 -0.053 0.000 1.171 200 D CA -0.064 53.931 54.000 -0.007 0.000 0.856 200 D CB 1.292 42.081 40.800 -0.019 0.000 1.090 200 D HN 0.351 nan 8.370 nan 0.000 0.476 201 V N 2.417 122.221 119.914 -0.183 0.000 2.448 201 V HA 0.872 4.993 4.120 0.002 0.000 0.295 201 V C 0.271 176.178 176.094 -0.313 0.000 1.025 201 V CA -0.423 61.710 62.300 -0.277 0.000 0.859 201 V CB 0.908 32.416 31.823 -0.523 0.000 0.988 201 V HN 0.616 nan 8.190 nan 0.000 0.431 202 A N 4.831 127.622 122.820 -0.049 0.000 2.645 202 A HA 0.947 5.268 4.320 0.002 0.000 0.245 202 A C 1.072 178.860 177.584 0.340 0.000 1.758 202 A CA 0.439 52.533 52.037 0.096 0.000 0.850 202 A CB -0.291 18.783 19.000 0.123 0.000 1.656 202 A HN 1.798 nan 8.150 nan 0.000 0.641 203 G N -2.938 106.055 108.800 0.323 0.000 3.009 203 G HA2 0.426 4.387 3.960 0.002 0.000 0.193 203 G HA3 0.426 4.387 3.960 0.002 0.000 0.193 203 G C 0.214 175.269 174.900 0.260 0.000 1.636 203 G CA 0.291 45.524 45.100 0.221 0.000 0.832 203 G HN 0.515 nan 8.290 nan 0.000 0.795 204 Q N -0.220 119.673 119.800 0.155 0.000 2.441 204 Q HA 0.377 4.718 4.340 0.002 0.000 0.598 204 Q C 2.169 178.191 176.000 0.038 0.000 1.053 204 Q CA 0.230 56.088 55.803 0.091 0.000 0.613 204 Q CB -0.240 28.538 28.738 0.066 0.000 4.283 204 Q HN 0.406 nan 8.270 nan 0.000 0.280 205 R N 0.160 120.669 120.500 0.015 0.000 2.072 205 R HA -0.048 4.293 4.340 0.002 0.000 0.214 205 R C 1.795 178.057 176.300 -0.062 0.000 1.168 205 R CA 1.274 57.361 56.100 -0.022 0.000 1.020 205 R CB -0.384 29.912 30.300 -0.006 0.000 0.914 205 R HN 0.754 nan 8.270 nan 0.000 0.449 206 S N 1.021 116.699 115.700 -0.036 0.000 3.420 206 S HA -0.299 4.172 4.470 0.002 0.000 0.537 206 S C 1.235 175.789 174.600 -0.076 0.000 0.928 206 S CA 2.072 60.254 58.200 -0.031 0.000 3.390 206 S CB -1.317 61.891 63.200 0.014 0.000 2.342 206 S HN 0.514 nan 8.310 nan 0.000 0.516 207 E N 1.320 121.493 120.200 -0.044 0.000 2.494 207 E HA 0.254 4.605 4.350 0.002 0.000 0.193 207 E C 1.880 178.404 176.600 -0.127 0.000 1.074 207 E CA 0.172 56.616 56.400 0.074 0.000 0.867 207 E CB -0.395 29.474 29.700 0.282 0.000 0.924 207 E HN 0.665 nan 8.360 nan 0.000 0.502 208 R N 0.907 121.178 120.500 -0.382 0.000 2.307 208 R HA -0.040 4.301 4.340 0.002 0.000 0.199 208 R C 1.323 177.371 176.300 -0.419 0.000 1.000 208 R CA 0.197 55.845 56.100 -0.753 0.000 1.023 208 R CB 0.128 30.062 30.300 -0.609 0.000 0.908 208 R HN 0.117 nan 8.270 nan 0.000 0.473 209 K N 1.167 121.450 120.400 -0.196 0.000 2.599 209 K HA -0.299 4.022 4.320 0.002 0.000 0.218 209 K C 1.065 177.624 176.600 -0.068 0.000 0.668 209 K CA 2.285 58.522 56.287 -0.084 0.000 0.847 209 K CB -0.600 31.896 32.500 -0.007 0.000 0.266 209 K HN 0.207 nan 8.250 nan 0.000 1.059 210 K N 0.476 120.928 120.400 0.086 0.000 2.458 210 K HA 0.052 4.373 4.320 0.002 0.000 0.194 210 K C 0.095 176.651 176.600 -0.073 0.000 1.024 210 K CA 0.156 56.416 56.287 -0.045 0.000 1.108 210 K CB -0.266 32.308 32.500 0.123 0.000 0.846 210 K HN 0.354 nan 8.250 nan 0.000 0.518 211 W N 2.428 123.558 121.300 -0.284 0.000 1.594 211 W HA 0.188 4.849 4.660 0.002 0.000 0.543 211 W C 0.086 176.445 176.519 -0.268 0.000 0.677 211 W CA -1.496 55.692 57.345 -0.261 0.000 2.292 211 W CB -1.944 27.512 29.460 -0.005 0.000 1.459 211 W HN 0.045 nan 8.180 nan 0.000 0.203 212 I N 0.657 120.990 120.570 -0.394 0.000 5.247 212 I HA 0.150 4.321 4.170 0.002 0.000 0.240 212 I C 1.984 177.586 176.117 -0.858 0.000 0.809 212 I CA -0.308 60.689 61.300 -0.504 0.000 2.363 212 I CB -0.771 37.202 38.000 -0.044 0.000 1.461 212 I HN 0.144 nan 8.210 nan 0.000 0.496 213 H N -0.068 118.826 119.070 -0.293 0.000 3.787 213 H HA -0.331 4.225 4.556 0.002 0.000 0.284 213 H C 1.536 176.633 175.328 -0.385 0.000 0.906 213 H CA 1.634 57.457 56.048 -0.374 0.000 1.222 213 H CB -1.970 27.663 29.762 -0.215 0.000 1.320 213 H HN 0.595 nan 8.280 nan 0.000 0.318 214 C N -0.718 118.288 119.300 -0.489 0.000 3.545 214 C HA 0.234 4.695 4.460 0.002 0.000 0.368 214 C C 1.912 176.745 174.990 -0.261 0.000 1.400 214 C CA -0.366 58.399 59.018 -0.422 0.000 1.848 214 C CB -0.684 26.755 27.740 -0.501 0.000 2.576 214 C HN 0.310 nan 8.230 nan 0.000 0.683 215 F N 1.911 121.730 119.950 -0.218 0.000 2.811 215 F HA 0.205 4.733 4.527 0.002 0.000 0.301 215 F C 1.194 176.855 175.800 -0.232 0.000 1.151 215 F CA 0.236 58.131 58.000 -0.174 0.000 1.412 215 F CB -0.480 38.262 39.000 -0.430 0.000 1.113 215 F HN 0.204 nan 8.300 nan 0.000 0.579 216 E N 1.208 121.367 120.200 -0.068 0.000 2.311 216 E HA 0.206 4.557 4.350 0.002 0.000 0.247 216 E C 1.150 177.743 176.600 -0.010 0.000 1.215 216 E CA 0.621 56.971 56.400 -0.083 0.000 0.957 216 E CB -0.620 29.027 29.700 -0.089 0.000 1.020 216 E HN 0.401 nan 8.360 nan 0.000 0.461 217 G N 2.066 110.895 108.800 0.049 0.000 2.470 217 G HA2 -0.214 3.747 3.960 0.002 0.000 0.286 217 G HA3 -0.214 3.747 3.960 0.002 0.000 0.286 217 G C -0.190 174.755 174.900 0.074 0.000 1.115 217 G CA -0.163 44.980 45.100 0.071 0.000 1.122 217 G HN 0.363 nan 8.290 nan 0.000 0.522 218 V N 0.723 120.709 119.914 0.120 0.000 2.513 218 V HA 0.537 4.658 4.120 0.002 0.000 0.299 218 V C 1.639 177.777 176.094 0.073 0.000 1.035 218 V CA 0.278 62.633 62.300 0.092 0.000 0.889 218 V CB 1.597 33.496 31.823 0.127 0.000 0.988 218 V HN 0.583 nan 8.190 nan 0.000 0.440 219 T N 2.669 117.245 114.554 0.037 0.000 2.668 219 T HA 0.136 4.487 4.350 0.002 0.000 0.262 219 T C 0.608 175.318 174.700 0.017 0.000 1.045 219 T CA 1.394 63.504 62.100 0.017 0.000 1.152 219 T CB 0.068 68.925 68.868 -0.019 0.000 0.864 219 T HN 0.892 nan 8.240 nan 0.000 0.419 220 A N -0.282 122.548 122.820 0.016 0.000 2.524 220 A HA 0.803 5.124 4.320 0.002 0.000 0.289 220 A C -1.620 175.949 177.584 -0.025 0.000 1.248 220 A CA -0.838 51.198 52.037 -0.001 0.000 0.712 220 A CB 1.151 20.154 19.000 0.005 0.000 1.312 220 A HN 0.320 nan 8.150 nan 0.000 0.441 221 I N 0.459 121.003 120.570 -0.044 0.000 2.533 221 I HA 0.410 4.581 4.170 0.002 0.000 0.290 221 I C -1.350 174.749 176.117 -0.029 0.000 1.056 221 I CA -0.312 60.951 61.300 -0.061 0.000 1.057 221 I CB 1.886 39.807 38.000 -0.131 0.000 1.240 221 I HN 0.468 nan 8.210 nan 0.000 0.423 222 I N 6.294 126.828 120.570 -0.058 0.000 2.354 222 I HA 0.263 4.434 4.170 0.002 0.000 0.286 222 I C -0.989 175.074 176.117 -0.091 0.000 1.007 222 I CA -0.489 60.721 61.300 -0.151 0.000 1.167 222 I CB 1.376 39.195 38.000 -0.301 0.000 1.320 222 I HN 0.366 nan 8.210 nan 0.000 0.458 223 F N 6.835 126.713 119.950 -0.120 0.000 2.361 223 F HA 0.362 4.890 4.527 0.002 0.000 0.364 223 F C 0.240 175.993 175.800 -0.078 0.000 1.120 223 F CA -0.624 57.349 58.000 -0.044 0.000 1.102 223 F CB 0.537 39.601 39.000 0.107 0.000 1.183 223 F HN 0.389 nan 8.300 nan 0.000 0.476 224 C N 6.185 125.366 119.300 -0.197 0.000 2.555 224 C HA 0.461 4.922 4.460 0.002 0.000 0.385 224 C C 0.114 175.026 174.990 -0.130 0.000 1.296 224 C CA -1.074 57.859 59.018 -0.141 0.000 1.757 224 C CB -0.997 26.684 27.740 -0.098 0.000 2.445 224 C HN 0.485 nan 8.230 nan 0.000 0.571 225 V N 3.858 123.742 119.914 -0.050 0.000 2.357 225 V HA 0.482 4.603 4.120 0.002 0.000 0.284 225 V C 0.661 176.738 176.094 -0.027 0.000 1.018 225 V CA -0.376 61.898 62.300 -0.043 0.000 0.841 225 V CB 1.236 32.976 31.823 -0.139 0.000 0.991 225 V HN 0.991 nan 8.190 nan 0.000 0.437 226 A N 5.463 128.286 122.820 0.006 0.000 2.639 226 A HA 0.354 4.674 4.320 0.002 0.000 0.295 226 A C 1.291 178.895 177.584 0.032 0.000 1.443 226 A CA -0.122 51.928 52.037 0.020 0.000 1.117 226 A CB -0.420 18.599 19.000 0.032 0.000 1.098 226 A HN 0.931 nan 8.150 nan 0.000 0.552 227 L N 2.781 124.002 121.223 -0.003 0.000 1.991 227 L HA -0.226 4.115 4.340 0.002 0.000 0.221 227 L C 2.149 179.152 176.870 0.221 0.000 1.079 227 L CA 1.749 56.568 54.840 -0.036 0.000 0.778 227 L CB -0.995 40.900 42.059 -0.273 0.000 0.893 227 L HN 0.893 nan 8.230 nan 0.000 0.437 228 S N -0.018 115.861 115.700 0.299 0.000 2.536 228 S HA -0.190 4.281 4.470 0.002 0.000 0.294 228 S C 0.600 175.265 174.600 0.109 0.000 1.289 228 S CA 0.356 58.675 58.200 0.198 0.000 1.035 228 S CB 0.457 63.767 63.200 0.184 0.000 0.783 228 S HN 0.553 nan 8.310 nan 0.000 0.497 229 D N 0.347 120.769 120.400 0.037 0.000 2.265 229 D HA -0.262 4.379 4.640 0.002 0.000 0.165 229 D C 0.604 176.900 176.300 -0.008 0.000 1.190 229 D CA 2.148 56.153 54.000 0.008 0.000 1.121 229 D CB -2.113 38.703 40.800 0.027 0.000 1.158 229 D HN 0.913 nan 8.370 nan 0.000 0.481 230 Y N 1.785 122.099 120.300 0.024 0.000 2.173 230 Y HA -0.202 4.349 4.550 0.002 0.000 0.282 230 Y C 1.217 177.076 175.900 -0.068 0.000 1.192 230 Y CA 2.000 60.085 58.100 -0.026 0.000 1.176 230 Y CB -0.590 37.899 38.460 0.049 0.000 0.969 230 Y HN 0.171 nan 8.280 nan 0.000 0.519 231 D N -0.177 119.985 120.400 -0.397 0.000 2.559 231 D HA 0.257 4.898 4.640 0.002 0.000 0.234 231 D C -0.355 175.829 176.300 -0.194 0.000 1.226 231 D CA -0.104 53.717 54.000 -0.299 0.000 0.830 231 D CB -0.535 40.032 40.800 -0.388 0.000 1.028 231 D HN 0.467 nan 8.370 nan 0.000 0.492 232 L N -0.516 120.621 121.223 -0.143 0.000 2.257 232 L HA 0.754 5.095 4.340 0.002 0.000 0.257 232 L C -0.135 176.695 176.870 -0.067 0.000 1.033 232 L CA -1.575 53.205 54.840 -0.101 0.000 0.835 232 L CB 2.130 44.135 42.059 -0.091 0.000 1.398 232 L HN -0.054 nan 8.230 nan 0.000 0.429 233 V N -1.732 118.159 119.914 -0.039 0.000 3.158 233 V HA 0.580 4.701 4.120 0.002 0.000 0.311 233 V C -0.864 175.229 176.094 -0.001 0.000 1.181 233 V CA -1.025 61.265 62.300 -0.016 0.000 1.054 233 V CB 2.047 33.867 31.823 -0.005 0.000 1.085 233 V HN 0.435 nan 8.190 nan 0.000 0.446 234 L N 1.784 123.014 121.223 0.012 0.000 2.371 234 L HA 0.658 4.999 4.340 0.002 0.000 0.272 234 L C 1.488 178.371 176.870 0.022 0.000 1.124 234 L CA 1.083 55.935 54.840 0.020 0.000 0.816 234 L CB 0.924 42.999 42.059 0.025 0.000 1.129 234 L HN 1.066 nan 8.230 nan 0.000 0.448 235 A N 4.024 126.859 122.820 0.025 0.000 1.837 235 A HA -0.209 4.112 4.320 0.002 0.000 0.216 235 A C 1.488 179.089 177.584 0.029 0.000 1.210 235 A CA 1.891 53.945 52.037 0.029 0.000 0.632 235 A CB -0.779 18.240 19.000 0.031 0.000 0.843 235 A HN 0.845 nan 8.150 nan 0.000 0.448 236 E N -0.032 120.184 120.200 0.027 0.000 2.510 236 E HA 0.042 4.393 4.350 0.002 0.000 0.202 236 E C 0.119 176.732 176.600 0.021 0.000 1.072 236 E CA 0.804 57.218 56.400 0.023 0.000 0.883 236 E CB -0.143 29.569 29.700 0.020 0.000 0.818 236 E HN 0.542 nan 8.360 nan 0.000 0.548 237 D N -0.105 120.308 120.400 0.022 0.000 2.645 237 D HA 0.040 4.681 4.640 0.002 0.000 0.228 237 D C 0.077 176.390 176.300 0.023 0.000 1.148 237 D CA -0.371 53.641 54.000 0.021 0.000 0.860 237 D CB 1.404 42.217 40.800 0.021 0.000 1.548 237 D HN 0.057 nan 8.370 nan 0.000 0.460 238 E N 0.949 121.163 120.200 0.022 0.000 2.508 238 E HA 0.048 4.399 4.350 0.002 0.000 0.217 238 E C -0.482 176.131 176.600 0.022 0.000 0.896 238 E CA -0.135 56.278 56.400 0.021 0.000 1.118 238 E CB 0.539 30.252 29.700 0.022 0.000 1.133 238 E HN 0.253 nan 8.360 nan 0.000 0.526 239 E N 1.843 122.058 120.200 0.024 0.000 2.217 239 E HA 0.346 4.697 4.350 0.002 0.000 0.279 239 E C 0.097 176.715 176.600 0.031 0.000 1.068 239 E CA 0.312 56.730 56.400 0.030 0.000 0.882 239 E CB 0.682 30.400 29.700 0.030 0.000 1.039 239 E HN 0.192 nan 8.360 nan 0.000 0.418 240 M N 2.593 122.211 119.600 0.031 0.000 2.307 240 M HA 0.162 4.643 4.480 0.002 0.000 0.279 240 M C -0.780 175.542 176.300 0.037 0.000 1.080 240 M CA -0.302 55.023 55.300 0.041 0.000 0.964 240 M CB 2.242 34.863 32.600 0.035 0.000 1.825 240 M HN 0.305 nan 8.290 nan 0.000 0.489 241 N N 2.491 121.242 118.700 0.084 0.000 2.408 241 N HA 0.257 4.998 4.740 0.002 0.000 0.257 241 N C 0.613 176.096 175.510 -0.044 0.000 1.064 241 N CA 0.046 53.083 53.050 -0.021 0.000 0.952 241 N CB 1.492 39.897 38.487 -0.136 0.000 1.093 241 N HN 0.657 nan 8.380 nan 0.000 0.490 242 R N 2.658 123.119 120.500 -0.066 0.000 2.090 242 R HA -0.069 4.272 4.340 0.002 0.000 0.228 242 R C 2.011 178.308 176.300 -0.005 0.000 1.110 242 R CA 1.152 57.245 56.100 -0.013 0.000 0.973 242 R CB 0.035 30.329 30.300 -0.011 0.000 0.869 242 R HN 0.606 nan 8.270 nan 0.000 0.440 243 M N -0.434 119.116 119.600 -0.084 0.000 2.108 243 M HA -0.189 4.292 4.480 0.002 0.000 0.261 243 M C 1.425 177.726 176.300 0.001 0.000 1.066 243 M CA 1.908 57.168 55.300 -0.068 0.000 1.107 243 M CB -0.053 32.459 32.600 -0.146 0.000 1.356 243 M HN 0.233 nan 8.290 nan 0.000 0.406 244 H N -1.916 117.162 119.070 0.015 0.000 2.495 244 H HA -0.085 4.472 4.556 0.002 0.000 0.287 244 H C 1.615 176.971 175.328 0.046 0.000 1.033 244 H CA 1.031 57.090 56.048 0.018 0.000 1.307 244 H CB 0.134 29.902 29.762 0.010 0.000 1.401 244 H HN 0.406 nan 8.280 nan 0.000 0.555 245 E N 0.598 120.914 120.200 0.194 0.000 2.427 245 E HA -0.084 4.267 4.350 0.002 0.000 0.196 245 E C 2.001 178.708 176.600 0.179 0.000 1.028 245 E CA 0.800 57.291 56.400 0.152 0.000 0.864 245 E CB 0.235 30.005 29.700 0.116 0.000 0.813 245 E HN 0.395 nan 8.360 nan 0.000 0.514 246 S N -1.336 114.489 115.700 0.208 0.000 2.511 246 S HA 0.053 4.524 4.470 0.002 0.000 0.214 246 S C 1.772 176.572 174.600 0.335 0.000 0.997 246 S CA -0.099 58.279 58.200 0.296 0.000 0.908 246 S CB -0.128 63.260 63.200 0.313 0.000 0.803 246 S HN 0.152 nan 8.310 nan 0.000 0.504 247 M N 2.535 122.258 119.600 0.204 0.000 2.082 247 M HA -0.110 4.371 4.480 0.002 0.000 0.258 247 M C 1.872 178.252 176.300 0.133 0.000 1.071 247 M CA 1.802 57.147 55.300 0.074 0.000 1.103 247 M CB -0.591 31.965 32.600 -0.073 0.000 1.307 247 M HN 0.307 nan 8.290 nan 0.000 0.409 248 K N 0.363 120.838 120.400 0.125 0.000 2.589 248 K HA 0.009 4.330 4.320 0.002 0.000 0.192 248 K C 1.489 178.171 176.600 0.137 0.000 1.029 248 K CA 0.739 57.087 56.287 0.102 0.000 1.031 248 K CB -0.196 32.352 32.500 0.081 0.000 0.821 248 K HN 0.425 nan 8.250 nan 0.000 0.502 249 L N -0.344 121.002 121.223 0.206 0.000 2.316 249 L HA 0.080 4.421 4.340 0.002 0.000 0.207 249 L C 2.038 179.053 176.870 0.243 0.000 1.070 249 L CA 0.215 55.207 54.840 0.254 0.000 0.820 249 L CB -0.056 42.227 42.059 0.372 0.000 0.992 249 L HN 0.002 nan 8.230 nan 0.000 0.466 250 F N 0.923 120.872 119.950 -0.002 0.000 2.216 250 F HA -0.270 4.258 4.527 0.002 0.000 0.300 250 F C 2.172 177.940 175.800 -0.054 0.000 1.085 250 F CA 1.676 59.563 58.000 -0.188 0.000 1.326 250 F CB -0.132 38.727 39.000 -0.235 0.000 1.027 250 F HN 0.183 nan 8.300 nan 0.000 0.497 251 D N -0.427 120.010 120.400 0.062 0.000 2.108 251 D HA -0.246 4.395 4.640 0.002 0.000 0.190 251 D C 2.516 178.783 176.300 -0.056 0.000 0.995 251 D CA 1.819 55.804 54.000 -0.025 0.000 0.834 251 D CB -0.676 40.138 40.800 0.022 0.000 0.967 251 D HN 0.310 nan 8.370 nan 0.000 0.446 252 S N -0.587 115.120 115.700 0.013 0.000 2.378 252 S HA -0.204 4.267 4.470 0.002 0.000 0.229 252 S C 2.083 176.698 174.600 0.026 0.000 1.052 252 S CA 1.751 59.970 58.200 0.032 0.000 1.084 252 S CB -0.378 62.875 63.200 0.088 0.000 0.950 252 S HN 0.236 nan 8.310 nan 0.000 0.440 253 I N 1.177 121.766 120.570 0.031 0.000 2.226 253 I HA -0.118 4.053 4.170 0.002 0.000 0.245 253 I C 2.802 178.897 176.117 -0.037 0.000 1.100 253 I CA 0.716 62.047 61.300 0.053 0.000 1.374 253 I CB -2.067 35.962 38.000 0.050 0.000 1.057 253 I HN 0.519 nan 8.210 nan 0.000 0.413 254 C N 0.957 120.113 119.300 -0.241 0.000 2.464 254 C HA 0.053 4.514 4.460 0.002 0.000 0.278 254 C C 1.615 176.532 174.990 -0.121 0.000 1.375 254 C CA 0.368 59.209 59.018 -0.295 0.000 1.761 254 C CB -1.065 26.328 27.740 -0.578 0.000 1.944 254 C HN 0.428 nan 8.230 nan 0.000 0.509 255 N N 1.913 120.553 118.700 -0.101 0.000 2.610 255 N HA 0.239 4.980 4.740 0.002 0.000 0.309 255 N C -0.995 174.473 175.510 -0.071 0.000 1.536 255 N CA 0.121 53.122 53.050 -0.082 0.000 0.954 255 N CB -0.131 38.305 38.487 -0.084 0.000 1.310 255 N HN 0.653 nan 8.380 nan 0.000 0.502 256 N N 0.086 118.751 118.700 -0.059 0.000 2.509 256 N HA 0.282 5.023 4.740 0.002 0.000 0.280 256 N C 0.283 175.663 175.510 -0.217 0.000 1.306 256 N CA -0.333 52.640 53.050 -0.128 0.000 0.782 256 N CB 1.513 39.952 38.487 -0.080 0.000 1.493 256 N HN -0.174 nan 8.380 nan 0.000 0.498 257 K N -0.067 120.080 120.400 -0.423 0.000 2.335 257 K HA 0.257 4.578 4.320 0.002 0.000 0.195 257 K C 1.572 177.808 176.600 -0.606 0.000 1.058 257 K CA 0.052 56.042 56.287 -0.495 0.000 0.988 257 K CB 0.488 32.604 32.500 -0.639 0.000 0.880 257 K HN 0.413 nan 8.250 nan 0.000 0.513 258 W N 0.547 121.584 121.300 -0.438 0.000 2.325 258 W HA -0.105 4.556 4.660 0.002 0.000 0.299 258 W C 0.757 177.051 176.519 -0.374 0.000 1.215 258 W CA 1.124 58.125 57.345 -0.574 0.000 1.244 258 W CB -0.417 28.448 29.460 -0.992 0.000 1.140 258 W HN 0.019 nan 8.180 nan 0.000 0.523 259 F N -0.021 119.968 119.950 0.065 0.000 2.664 259 F HA 0.090 4.618 4.527 0.002 0.000 0.303 259 F C 1.981 177.794 175.800 0.021 0.000 1.092 259 F CA 0.141 58.176 58.000 0.057 0.000 1.305 259 F CB -1.170 37.844 39.000 0.023 0.000 1.054 259 F HN -0.316 nan 8.300 nan 0.000 0.565 260 T N -0.200 114.404 114.554 0.084 0.000 2.635 260 T HA -0.291 4.060 4.350 0.002 0.000 0.265 260 T C 1.484 176.221 174.700 0.062 0.000 1.058 260 T CA 2.299 64.421 62.100 0.035 0.000 1.162 260 T CB -0.185 68.667 68.868 -0.026 0.000 0.859 260 T HN 0.301 nan 8.240 nan 0.000 0.449 261 D N 0.499 120.946 120.400 0.078 0.000 2.350 261 D HA 0.059 4.700 4.640 0.002 0.000 0.213 261 D C 0.430 176.782 176.300 0.088 0.000 1.031 261 D CA 0.225 54.269 54.000 0.072 0.000 0.861 261 D CB 0.028 40.864 40.800 0.060 0.000 0.926 261 D HN 0.352 nan 8.370 nan 0.000 0.520 262 T N 1.080 115.710 114.554 0.126 0.000 2.934 262 T HA 0.014 4.365 4.350 0.002 0.000 0.306 262 T C 0.574 175.319 174.700 0.074 0.000 1.042 262 T CA 0.209 62.368 62.100 0.098 0.000 1.145 262 T CB 1.085 70.022 68.868 0.115 0.000 0.982 262 T HN -0.191 nan 8.240 nan 0.000 0.544 263 S N 2.695 118.424 115.700 0.049 0.000 2.488 263 S HA 0.230 4.701 4.470 0.002 0.000 0.278 263 S C 0.414 175.052 174.600 0.064 0.000 1.259 263 S CA -0.484 57.750 58.200 0.056 0.000 1.061 263 S CB -0.143 63.044 63.200 -0.021 0.000 0.910 263 S HN 0.447 nan 8.310 nan 0.000 0.491 264 I N 5.552 126.204 120.570 0.135 0.000 2.306 264 I HA 0.308 4.479 4.170 0.002 0.000 0.288 264 I C -0.331 175.925 176.117 0.231 0.000 1.036 264 I CA -0.315 61.068 61.300 0.139 0.000 1.221 264 I CB 0.680 38.752 38.000 0.122 0.000 1.385 264 I HN 0.448 nan 8.210 nan 0.000 0.472 265 I N 6.940 127.614 120.570 0.173 0.000 2.342 265 I HA 0.197 4.368 4.170 0.002 0.000 0.291 265 I C -0.376 175.842 176.117 0.168 0.000 1.010 265 I CA -0.578 60.838 61.300 0.193 0.000 1.308 265 I CB 1.368 39.434 38.000 0.110 0.000 1.400 265 I HN 0.365 nan 8.210 nan 0.000 0.488 266 L N 8.271 129.628 121.223 0.223 0.000 2.337 266 L HA 0.480 4.821 4.340 0.002 0.000 0.269 266 L C -1.054 175.939 176.870 0.205 0.000 1.018 266 L CA -0.193 54.715 54.840 0.114 0.000 0.876 266 L CB 0.225 42.263 42.059 -0.035 0.000 1.236 266 L HN 0.210 nan 8.230 nan 0.000 0.436 267 F N 5.777 125.717 119.950 -0.016 0.000 2.434 267 F HA 0.313 4.841 4.527 0.001 0.000 0.358 267 F C 0.221 175.929 175.800 -0.154 0.000 1.136 267 F CA -0.717 57.254 58.000 -0.048 0.000 1.157 267 F CB 0.362 39.359 39.000 -0.006 0.000 1.167 267 F HN 0.261 nan 8.300 nan 0.000 0.539 268 L N 4.627 125.768 121.223 -0.137 0.000 2.288 268 L HA 0.282 4.623 4.340 0.002 0.000 0.283 268 L C 0.215 177.004 176.870 -0.135 0.000 1.072 268 L CA -0.279 54.398 54.840 -0.271 0.000 0.862 268 L CB 0.288 41.962 42.059 -0.643 0.000 1.245 268 L HN 0.494 nan 8.230 nan 0.000 0.432 269 N N 1.943 120.613 118.700 -0.050 0.000 2.671 269 N HA 0.293 5.034 4.740 0.002 0.000 0.303 269 N C -0.516 175.011 175.510 0.028 0.000 1.277 269 N CA -0.735 52.320 53.050 0.009 0.000 0.933 269 N CB 0.859 39.361 38.487 0.025 0.000 1.190 269 N HN 0.270 nan 8.380 nan 0.000 0.600 270 K N 0.158 120.585 120.400 0.046 0.000 3.985 270 K HA -0.261 4.060 4.320 0.002 0.000 0.274 270 K C 0.342 177.026 176.600 0.140 0.000 0.799 270 K CA 0.681 57.014 56.287 0.076 0.000 0.661 270 K CB -1.142 31.402 32.500 0.073 0.000 1.778 270 K HN 0.569 nan 8.250 nan 0.000 0.429 271 K N 0.352 120.848 120.400 0.160 0.000 2.439 271 K HA -0.134 4.187 4.320 0.002 0.000 0.197 271 K C 1.104 177.863 176.600 0.266 0.000 1.041 271 K CA 1.543 57.986 56.287 0.261 0.000 0.970 271 K CB 0.219 32.878 32.500 0.265 0.000 0.773 271 K HN 0.507 nan 8.250 nan 0.000 0.479 272 D N 1.086 121.584 120.400 0.163 0.000 2.338 272 D HA -0.079 4.562 4.640 0.002 0.000 0.208 272 D C 1.879 178.252 176.300 0.122 0.000 0.997 272 D CA 0.186 54.250 54.000 0.106 0.000 0.880 272 D CB -0.158 40.672 40.800 0.049 0.000 0.980 272 D HN 0.296 nan 8.370 nan 0.000 0.509 273 L N -0.638 120.674 121.223 0.149 0.000 2.341 273 L HA 0.084 4.425 4.340 0.002 0.000 0.214 273 L C 2.325 179.312 176.870 0.195 0.000 1.115 273 L CA 0.153 55.077 54.840 0.141 0.000 0.820 273 L CB -0.425 41.701 42.059 0.111 0.000 0.944 273 L HN -0.115 nan 8.230 nan 0.000 0.452 274 F N 1.761 121.799 119.950 0.146 0.000 2.102 274 F HA -0.273 4.255 4.527 0.001 0.000 0.298 274 F C 2.559 178.497 175.800 0.230 0.000 1.105 274 F CA 2.095 60.219 58.000 0.207 0.000 1.239 274 F CB -0.060 39.078 39.000 0.230 0.000 0.991 274 F HN 0.124 nan 8.300 nan 0.000 0.474 275 E N -0.174 120.186 120.200 0.266 0.000 2.409 275 E HA -0.216 4.135 4.350 0.002 0.000 0.198 275 E C 1.804 178.420 176.600 0.028 0.000 1.024 275 E CA 1.277 57.782 56.400 0.175 0.000 0.861 275 E CB -0.265 29.435 29.700 -0.001 0.000 0.788 275 E HN 0.730 nan 8.360 nan 0.000 0.521 276 E N -0.139 120.077 120.200 0.026 0.000 2.508 276 E HA -0.008 4.343 4.350 0.002 0.000 0.217 276 E C 1.445 178.042 176.600 -0.005 0.000 0.896 276 E CA -0.289 56.114 56.400 0.006 0.000 1.118 276 E CB 0.021 29.733 29.700 0.019 0.000 1.133 276 E HN 0.039 nan 8.360 nan 0.000 0.526 277 K N 0.650 121.045 120.400 -0.008 0.000 2.218 277 K HA -0.123 4.198 4.320 0.002 0.000 0.205 277 K C 1.945 178.522 176.600 -0.038 0.000 1.046 277 K CA 1.445 57.720 56.287 -0.021 0.000 0.933 277 K CB -0.108 32.395 32.500 0.005 0.000 0.728 277 K HN 0.185 nan 8.250 nan 0.000 0.454 278 I N 1.348 121.847 120.570 -0.119 0.000 3.419 278 I HA -0.122 4.049 4.170 0.002 0.000 0.286 278 I C 1.020 177.087 176.117 -0.084 0.000 1.268 278 I CA 0.867 62.054 61.300 -0.187 0.000 1.414 278 I CB 0.145 37.885 38.000 -0.433 0.000 1.074 278 I HN -0.025 nan 8.210 nan 0.000 0.457 279 K N 1.233 121.604 120.400 -0.048 0.000 2.487 279 K HA 0.062 4.383 4.320 0.002 0.000 0.192 279 K C 0.799 177.393 176.600 -0.010 0.000 1.027 279 K CA 0.363 56.638 56.287 -0.021 0.000 1.054 279 K CB -0.127 32.365 32.500 -0.014 0.000 0.824 279 K HN 0.285 nan 8.250 nan 0.000 0.510 280 K N -0.004 120.391 120.400 -0.007 0.000 2.625 280 K HA 0.147 4.468 4.320 0.002 0.000 0.190 280 K C -0.765 175.842 176.600 0.012 0.000 1.174 280 K CA -0.262 56.025 56.287 0.000 0.000 1.103 280 K CB 0.751 33.246 32.500 -0.008 0.000 0.900 280 K HN -0.038 nan 8.250 nan 0.000 0.540 281 S N 2.952 118.675 115.700 0.040 0.000 2.482 281 S HA 0.605 5.076 4.470 0.002 0.000 0.303 281 S C -2.790 171.889 174.600 0.132 0.000 1.091 281 S CA -1.409 56.834 58.200 0.072 0.000 1.057 281 S CB 1.542 64.771 63.200 0.048 0.000 1.031 281 S HN 0.194 nan 8.310 nan 0.000 0.485 282 P HA 0.261 nan 4.420 nan 0.000 0.296 282 P C 0.744 178.120 177.300 0.127 0.000 1.301 282 P CA -0.651 62.510 63.100 0.102 0.000 0.862 282 P CB 1.504 33.249 31.700 0.076 0.000 1.046 283 L N 3.786 125.016 121.223 0.012 0.000 2.089 283 L HA -0.221 4.120 4.340 0.002 0.000 0.213 283 L C 2.404 179.327 176.870 0.088 0.000 1.079 283 L CA 3.069 57.882 54.840 -0.045 0.000 0.758 283 L CB -1.650 40.261 42.059 -0.247 0.000 0.891 283 L HN 0.558 nan 8.230 nan 0.000 0.433 284 T N -2.698 111.933 114.554 0.129 0.000 2.755 284 T HA -0.322 4.029 4.350 0.002 0.000 0.266 284 T C 1.909 176.679 174.700 0.117 0.000 1.041 284 T CA 1.954 64.136 62.100 0.136 0.000 1.147 284 T CB -1.102 67.835 68.868 0.114 0.000 0.847 284 T HN 0.486 nan 8.240 nan 0.000 0.478 285 I N 0.447 121.080 120.570 0.105 0.000 2.315 285 I HA -0.167 4.004 4.170 0.002 0.000 0.251 285 I C 2.965 179.106 176.117 0.039 0.000 1.125 285 I CA 1.422 62.767 61.300 0.075 0.000 1.392 285 I CB -0.669 37.374 38.000 0.073 0.000 1.065 285 I HN 0.557 nan 8.210 nan 0.000 0.424 286 C N -0.483 118.815 119.300 -0.003 0.000 2.487 286 C HA 0.070 4.531 4.460 0.002 0.000 0.311 286 C C 0.651 175.586 174.990 -0.092 0.000 1.367 286 C CA -0.094 58.798 59.018 -0.210 0.000 1.865 286 C CB -0.190 27.299 27.740 -0.418 0.000 2.277 286 C HN 0.326 nan 8.230 nan 0.000 0.521 287 Y N 1.157 121.556 120.300 0.165 0.000 2.526 287 Y HA 0.395 4.946 4.550 0.002 0.000 0.328 287 Y C -2.207 173.785 175.900 0.153 0.000 0.995 287 Y CA -2.410 55.810 58.100 0.199 0.000 1.304 287 Y CB 0.809 39.401 38.460 0.221 0.000 1.096 287 Y HN 0.184 nan 8.280 nan 0.000 0.499 288 P HA 0.009 nan 4.420 nan 0.000 0.239 288 P C -0.059 177.324 177.300 0.138 0.000 1.188 288 P CA 0.833 64.032 63.100 0.165 0.000 0.794 288 P CB 0.622 32.403 31.700 0.134 0.000 0.937 289 E N 0.121 120.417 120.200 0.159 0.000 2.280 289 E HA 0.121 4.472 4.350 0.002 0.000 0.279 289 E C -0.910 175.764 176.600 0.124 0.000 1.325 289 E CA -0.516 55.953 56.400 0.115 0.000 1.486 289 E CB -0.411 29.349 29.700 0.100 0.000 1.466 289 E HN 0.299 nan 8.360 nan 0.000 0.473 290 Y N 1.027 121.296 120.300 -0.051 0.000 2.341 290 Y HA 0.520 5.072 4.550 0.002 0.000 0.338 290 Y C -0.425 175.399 175.900 -0.126 0.000 0.965 290 Y CA -0.915 57.048 58.100 -0.228 0.000 1.108 290 Y CB 1.085 39.290 38.460 -0.425 0.000 1.180 290 Y HN 0.280 nan 8.280 nan 0.000 0.458 291 A N 3.612 126.177 122.820 -0.425 0.000 2.239 291 A HA 0.938 5.259 4.320 0.002 0.000 0.303 291 A C 0.239 177.223 177.584 -1.000 0.000 1.114 291 A CA -0.105 51.597 52.037 -0.559 0.000 0.871 291 A CB 0.163 18.971 19.000 -0.320 0.000 1.201 291 A HN 1.837 nan 8.150 nan 0.000 0.506 292 G N -1.240 107.088 108.800 -0.786 0.000 2.465 292 G HA2 0.346 4.307 3.960 0.002 0.000 0.681 292 G HA3 0.346 4.307 3.960 0.002 0.000 0.681 292 G C -0.331 174.367 174.900 -0.336 0.000 1.340 292 G CA -0.275 44.477 45.100 -0.579 0.000 0.884 292 G HN 1.215 nan 8.290 nan 0.000 0.650 293 S N 0.572 116.216 115.700 -0.094 0.000 2.559 293 S HA 0.137 4.608 4.470 0.002 0.000 0.282 293 S C 0.913 175.567 174.600 0.090 0.000 1.336 293 S CA -0.235 57.961 58.200 -0.007 0.000 1.037 293 S CB 0.298 63.505 63.200 0.011 0.000 0.853 293 S HN 0.566 nan 8.310 nan 0.000 0.523 294 N N 3.271 122.019 118.700 0.079 0.000 2.819 294 N HA 0.073 4.814 4.740 0.002 0.000 0.284 294 N C 0.120 175.650 175.510 0.034 0.000 1.196 294 N CA 0.043 53.132 53.050 0.064 0.000 1.114 294 N CB -0.032 38.474 38.487 0.032 0.000 1.437 294 N HN 0.654 nan 8.380 nan 0.000 0.518 295 T N -2.828 111.754 114.554 0.048 0.000 2.927 295 T HA 0.171 4.522 4.350 0.002 0.000 0.286 295 T C 1.214 175.951 174.700 0.062 0.000 1.040 295 T CA -0.772 61.359 62.100 0.053 0.000 1.010 295 T CB 1.171 70.079 68.868 0.067 0.000 1.177 295 T HN 0.258 nan 8.240 nan 0.000 0.546 296 Y N 1.485 121.782 120.300 -0.006 0.000 2.062 296 Y HA -0.264 4.287 4.550 0.002 0.000 0.276 296 Y C 2.318 178.268 175.900 0.082 0.000 1.189 296 Y CA 2.467 60.592 58.100 0.042 0.000 1.130 296 Y CB -0.400 38.076 38.460 0.026 0.000 0.959 296 Y HN 0.835 nan 8.280 nan 0.000 0.499 297 E N -0.579 119.665 120.200 0.074 0.000 2.208 297 E HA -0.136 4.215 4.350 0.002 0.000 0.193 297 E C 1.978 178.587 176.600 0.014 0.000 0.988 297 E CA 1.342 57.752 56.400 0.017 0.000 0.828 297 E CB -0.053 29.691 29.700 0.072 0.000 0.763 297 E HN 0.601 nan 8.360 nan 0.000 0.478 298 E N -0.111 120.123 120.200 0.057 0.000 2.251 298 E HA 0.111 4.462 4.350 0.002 0.000 0.194 298 E C 1.931 178.614 176.600 0.137 0.000 0.964 298 E CA 0.508 56.974 56.400 0.111 0.000 0.868 298 E CB 0.210 29.989 29.700 0.132 0.000 0.828 298 E HN 0.216 nan 8.360 nan 0.000 0.481 299 A N 1.412 124.275 122.820 0.072 0.000 1.930 299 A HA 0.084 4.405 4.320 0.002 0.000 0.215 299 A C 2.333 179.959 177.584 0.070 0.000 1.176 299 A CA 1.224 53.258 52.037 -0.005 0.000 0.632 299 A CB -0.297 18.656 19.000 -0.078 0.000 0.819 299 A HN 0.231 nan 8.150 nan 0.000 0.445 300 A N 0.139 122.984 122.820 0.042 0.000 1.940 300 A HA 0.129 4.450 4.320 0.002 0.000 0.219 300 A C 2.433 180.059 177.584 0.069 0.000 1.176 300 A CA 2.024 54.050 52.037 -0.018 0.000 0.631 300 A CB -0.876 18.031 19.000 -0.154 0.000 0.814 300 A HN 1.008 nan 8.150 nan 0.000 0.446 301 A N -1.869 120.991 122.820 0.066 0.000 1.969 301 A HA -0.052 4.269 4.320 0.002 0.000 0.218 301 A C 2.092 179.745 177.584 0.115 0.000 1.169 301 A CA 1.491 53.585 52.037 0.096 0.000 0.635 301 A CB -0.679 18.369 19.000 0.080 0.000 0.810 301 A HN 0.719 nan 8.150 nan 0.000 0.445 302 Y N 0.293 120.598 120.300 0.009 0.000 2.200 302 Y HA -0.126 4.424 4.550 0.002 0.000 0.290 302 Y C 1.910 177.787 175.900 -0.038 0.000 1.137 302 Y CA 1.620 59.712 58.100 -0.014 0.000 1.163 302 Y CB -0.225 38.215 38.460 -0.034 0.000 0.988 302 Y HN 0.248 nan 8.280 nan 0.000 0.518 303 I N 0.475 121.102 120.570 0.094 0.000 2.194 303 I HA -0.398 3.773 4.170 0.002 0.000 0.246 303 I C 2.658 178.839 176.117 0.107 0.000 1.093 303 I CA 1.964 63.322 61.300 0.097 0.000 1.355 303 I CB -0.502 37.561 38.000 0.103 0.000 1.046 303 I HN 0.361 nan 8.210 nan 0.000 0.413 304 Q N 0.088 119.922 119.800 0.057 0.000 2.084 304 Q HA -0.242 4.099 4.340 0.002 0.000 0.202 304 Q C 2.492 178.513 176.000 0.033 0.000 0.978 304 Q CA 2.259 58.083 55.803 0.034 0.000 0.844 304 Q CB -0.064 28.703 28.738 0.050 0.000 0.898 304 Q HN 0.611 nan 8.270 nan 0.000 0.426 305 C N 0.774 120.061 119.300 -0.020 0.000 2.457 305 C HA -0.046 4.415 4.460 0.002 0.000 0.278 305 C C 2.534 177.448 174.990 -0.127 0.000 1.309 305 C CA 0.162 59.138 59.018 -0.070 0.000 1.735 305 C CB -0.737 26.942 27.740 -0.102 0.000 1.992 305 C HN 0.561 nan 8.230 nan 0.000 0.493 306 Q N 0.273 119.936 119.800 -0.229 0.000 2.152 306 Q HA -0.147 4.194 4.340 0.002 0.000 0.206 306 Q C 1.837 177.762 176.000 -0.125 0.000 0.985 306 Q CA 1.741 57.404 55.803 -0.234 0.000 0.863 306 Q CB -0.554 27.979 28.738 -0.342 0.000 0.904 306 Q HN 0.751 nan 8.270 nan 0.000 0.422 307 F N 0.819 120.731 119.950 -0.063 0.000 2.270 307 F HA -0.037 4.491 4.527 0.002 0.000 0.295 307 F C 2.017 177.846 175.800 0.047 0.000 1.087 307 F CA 0.738 58.724 58.000 -0.023 0.000 1.365 307 F CB 0.040 38.949 39.000 -0.151 0.000 1.056 307 F HN 0.114 nan 8.300 nan 0.000 0.506 308 E N -0.514 119.792 120.200 0.176 0.000 2.472 308 E HA -0.187 4.164 4.350 0.002 0.000 0.200 308 E C 1.032 177.685 176.600 0.087 0.000 1.046 308 E CA 0.736 57.218 56.400 0.138 0.000 0.871 308 E CB -0.115 29.627 29.700 0.070 0.000 0.806 308 E HN 0.280 nan 8.360 nan 0.000 0.533 309 D N 0.132 120.563 120.400 0.051 0.000 2.398 309 D HA 0.004 4.645 4.640 0.002 0.000 0.210 309 D C 0.867 177.172 176.300 0.009 0.000 1.094 309 D CA 0.042 54.046 54.000 0.006 0.000 0.839 309 D CB 0.401 41.181 40.800 -0.034 0.000 0.963 309 D HN 0.156 nan 8.370 nan 0.000 0.506 310 L N 0.638 121.886 121.223 0.042 0.000 2.653 310 L HA 0.220 4.561 4.340 0.002 0.000 0.232 310 L C 0.542 177.414 176.870 0.002 0.000 1.169 310 L CA -0.261 54.594 54.840 0.026 0.000 0.951 310 L CB -0.460 41.634 42.059 0.057 0.000 1.181 310 L HN -0.148 nan 8.230 nan 0.000 0.460 311 N N 1.150 119.851 118.700 0.002 0.000 2.437 311 N HA 0.098 4.839 4.740 0.002 0.000 0.243 311 N C 0.452 175.943 175.510 -0.030 0.000 1.041 311 N CA 0.036 53.068 53.050 -0.029 0.000 0.940 311 N CB 0.835 39.317 38.487 -0.009 0.000 1.133 311 N HN 0.014 nan 8.380 nan 0.000 0.506 312 K N 1.926 122.301 120.400 -0.041 0.000 2.458 312 K HA 0.129 4.450 4.320 0.002 0.000 0.194 312 K C 0.675 177.255 176.600 -0.032 0.000 1.024 312 K CA 0.129 56.395 56.287 -0.035 0.000 1.108 312 K CB 0.440 32.916 32.500 -0.039 0.000 0.846 312 K HN 0.226 nan 8.250 nan 0.000 0.518 313 R N 0.217 120.698 120.500 -0.031 0.000 2.531 313 R HA 0.120 4.461 4.340 0.002 0.000 0.316 313 R C 1.167 177.451 176.300 -0.026 0.000 0.955 313 R CA 0.326 56.406 56.100 -0.033 0.000 1.120 313 R CB 0.172 30.448 30.300 -0.039 0.000 1.361 313 R HN -0.088 nan 8.270 nan 0.000 0.534 314 K N 0.078 120.464 120.400 -0.022 0.000 2.243 314 K HA 0.020 4.341 4.320 0.002 0.000 0.201 314 K C 0.310 176.900 176.600 -0.016 0.000 1.051 314 K CA 1.391 57.667 56.287 -0.019 0.000 0.970 314 K CB 0.246 32.735 32.500 -0.018 0.000 0.755 314 K HN 0.055 nan 8.250 nan 0.000 0.465 315 D N 0.302 120.693 120.400 -0.015 0.000 2.392 315 D HA -0.101 4.540 4.640 0.002 0.000 0.228 315 D C 0.881 177.175 176.300 -0.011 0.000 1.003 315 D CA 1.096 55.088 54.000 -0.013 0.000 0.917 315 D CB 0.436 41.229 40.800 -0.012 0.000 0.890 315 D HN 0.326 nan 8.370 nan 0.000 0.532 316 T N -1.587 112.961 114.554 -0.011 0.000 3.288 316 T HA 0.191 4.542 4.350 0.002 0.000 0.293 316 T C -0.049 174.652 174.700 0.002 0.000 1.008 316 T CA -0.557 61.541 62.100 -0.005 0.000 0.929 316 T CB 0.088 68.952 68.868 -0.006 0.000 1.152 316 T HN -0.025 nan 8.240 nan 0.000 0.517 317 K N 0.647 121.046 120.400 -0.002 0.000 2.587 317 K HA 0.320 4.641 4.320 0.002 0.000 0.256 317 K C -1.323 175.270 176.600 -0.013 0.000 0.974 317 K CA -0.503 55.789 56.287 0.008 0.000 0.855 317 K CB 1.680 34.187 32.500 0.012 0.000 1.292 317 K HN 0.136 nan 8.250 nan 0.000 0.444 318 E N 3.538 123.719 120.200 -0.030 0.000 2.318 318 E HA 0.380 4.731 4.350 0.002 0.000 0.265 318 E C -0.625 175.894 176.600 -0.135 0.000 1.069 318 E CA -0.713 55.605 56.400 -0.136 0.000 0.893 318 E CB 1.227 30.769 29.700 -0.264 0.000 1.076 318 E HN 0.463 nan 8.360 nan 0.000 0.414 319 I N 1.924 122.378 120.570 -0.193 0.000 2.646 319 I HA 0.224 4.395 4.170 0.002 0.000 0.299 319 I C -1.348 174.667 176.117 -0.170 0.000 1.036 319 I CA -0.710 60.556 61.300 -0.056 0.000 1.074 319 I CB 1.206 39.233 38.000 0.044 0.000 1.258 319 I HN 0.425 nan 8.210 nan 0.000 0.430 320 Y N 3.261 123.618 120.300 0.095 0.000 2.447 320 Y HA 0.359 4.910 4.550 0.002 0.000 0.325 320 Y C 0.032 176.008 175.900 0.126 0.000 0.976 320 Y CA -0.849 57.306 58.100 0.092 0.000 1.280 320 Y CB 1.516 40.061 38.460 0.141 0.000 1.104 320 Y HN 0.328 nan 8.280 nan 0.000 0.486 321 T N 4.102 118.720 114.554 0.106 0.000 2.806 321 T HA 0.360 4.711 4.350 0.002 0.000 0.290 321 T C -0.489 174.163 174.700 -0.080 0.000 0.966 321 T CA -0.451 61.675 62.100 0.043 0.000 1.060 321 T CB 0.268 69.107 68.868 -0.049 0.000 0.927 321 T HN 0.509 nan 8.240 nan 0.000 0.485 322 H N 1.303 120.408 119.070 0.059 0.000 2.768 322 H HA 0.361 4.918 4.556 0.002 0.000 0.371 322 H C -1.158 174.123 175.328 -0.078 0.000 1.151 322 H CA -0.671 55.403 56.048 0.043 0.000 1.165 322 H CB 1.627 31.388 29.762 -0.002 0.000 1.722 322 H HN 0.472 nan 8.280 nan 0.000 0.543 323 F N 1.788 121.786 119.950 0.081 0.000 2.404 323 F HA 0.234 4.762 4.527 0.001 0.000 0.354 323 F C 0.599 176.392 175.800 -0.012 0.000 1.122 323 F CA -0.399 57.613 58.000 0.021 0.000 1.080 323 F CB 1.619 40.639 39.000 0.034 0.000 1.131 323 F HN 0.348 nan 8.300 nan 0.000 0.471 324 T N -0.185 114.409 114.554 0.067 0.000 2.863 324 T HA 0.328 4.679 4.350 0.002 0.000 0.285 324 T C -0.880 173.835 174.700 0.024 0.000 1.009 324 T CA -0.912 61.178 62.100 -0.017 0.000 0.989 324 T CB 1.305 70.075 68.868 -0.164 0.000 1.004 324 T HN 0.672 nan 8.240 nan 0.000 0.455 325 C N 3.478 122.782 119.300 0.007 0.000 2.227 325 C HA 0.701 5.162 4.460 0.002 0.000 0.333 325 C C 1.894 176.867 174.990 -0.029 0.000 1.145 325 C CA -0.169 58.847 59.018 -0.004 0.000 1.643 325 C CB -1.929 25.811 27.740 -0.002 0.000 2.185 325 C HN 1.082 nan 8.230 nan 0.000 0.497 326 A N 3.955 126.759 122.820 -0.027 0.000 2.131 326 A HA -0.093 4.228 4.320 0.002 0.000 0.220 326 A C 2.075 179.620 177.584 -0.065 0.000 1.158 326 A CA 2.231 54.244 52.037 -0.039 0.000 0.665 326 A CB -0.515 18.471 19.000 -0.023 0.000 0.795 326 A HN 1.051 nan 8.150 nan 0.000 0.460 327 T N -3.130 111.378 114.554 -0.076 0.000 3.081 327 T HA 0.081 4.432 4.350 0.002 0.000 0.250 327 T C 0.413 175.055 174.700 -0.097 0.000 1.100 327 T CA 0.370 62.407 62.100 -0.105 0.000 1.038 327 T CB -0.099 68.686 68.868 -0.138 0.000 0.962 327 T HN 0.281 nan 8.240 nan 0.000 0.516 328 D N 1.701 122.056 120.400 -0.074 0.000 2.393 328 D HA 0.228 4.869 4.640 0.002 0.000 0.232 328 D C 1.051 177.310 176.300 -0.067 0.000 1.192 328 D CA -0.013 53.949 54.000 -0.064 0.000 0.882 328 D CB 1.244 42.014 40.800 -0.051 0.000 1.038 328 D HN -0.023 nan 8.370 nan 0.000 0.499 329 T N 3.434 117.943 114.554 -0.075 0.000 2.665 329 T HA -0.190 4.161 4.350 0.002 0.000 0.268 329 T C 1.763 176.420 174.700 -0.072 0.000 1.035 329 T CA 1.232 63.280 62.100 -0.086 0.000 1.151 329 T CB 0.067 68.881 68.868 -0.089 0.000 0.862 329 T HN 0.454 nan 8.240 nan 0.000 0.438 330 K N 0.886 121.256 120.400 -0.050 0.000 2.077 330 K HA -0.209 4.112 4.320 0.002 0.000 0.213 330 K C 2.334 178.934 176.600 -0.000 0.000 1.051 330 K CA 1.685 57.958 56.287 -0.024 0.000 0.929 330 K CB -0.297 32.186 32.500 -0.030 0.000 0.715 330 K HN 0.389 nan 8.250 nan 0.000 0.451 331 N N 0.709 119.397 118.700 -0.020 0.000 2.188 331 N HA -0.142 4.599 4.740 0.002 0.000 0.184 331 N C 1.715 177.249 175.510 0.041 0.000 1.018 331 N CA 1.235 54.284 53.050 -0.002 0.000 0.858 331 N CB 0.132 38.598 38.487 -0.035 0.000 0.989 331 N HN -0.045 nan 8.380 nan 0.000 0.426 332 V N 1.663 121.569 119.914 -0.013 0.000 2.287 332 V HA -0.265 3.856 4.120 0.002 0.000 0.248 332 V C 2.686 178.778 176.094 -0.003 0.000 1.053 332 V CA 2.172 64.453 62.300 -0.032 0.000 1.027 332 V CB -0.974 30.799 31.823 -0.083 0.000 0.646 332 V HN 0.478 nan 8.190 nan 0.000 0.447 333 Q N -0.409 119.383 119.800 -0.014 0.000 2.119 333 Q HA -0.241 4.100 4.340 0.002 0.000 0.201 333 Q C 2.159 178.225 176.000 0.110 0.000 0.972 333 Q CA 2.073 57.876 55.803 -0.001 0.000 0.847 333 Q CB -0.273 28.442 28.738 -0.038 0.000 0.903 333 Q HN 0.640 nan 8.270 nan 0.000 0.433 334 F N 0.346 120.296 119.950 0.001 0.000 2.186 334 F HA -0.089 4.439 4.527 0.001 0.000 0.299 334 F C 1.665 177.484 175.800 0.031 0.000 1.090 334 F CA 0.989 59.006 58.000 0.028 0.000 1.307 334 F CB -0.282 38.732 39.000 0.024 0.000 1.019 334 F HN -0.073 nan 8.300 nan 0.000 0.489 335 V N -0.038 119.945 119.914 0.116 0.000 2.358 335 V HA -0.267 3.854 4.120 0.002 0.000 0.246 335 V C 2.249 178.270 176.094 -0.122 0.000 1.047 335 V CA 1.997 64.243 62.300 -0.089 0.000 1.035 335 V CB -0.985 30.740 31.823 -0.163 0.000 0.658 335 V HN 0.400 nan 8.190 nan 0.000 0.452 336 F N 1.142 121.046 119.950 -0.077 0.000 2.234 336 F HA -0.157 4.371 4.527 0.002 0.000 0.299 336 F C 2.086 177.926 175.800 0.065 0.000 1.087 336 F CA 1.898 59.904 58.000 0.010 0.000 1.340 336 F CB -0.201 38.815 39.000 0.026 0.000 1.031 336 F HN 0.258 nan 8.300 nan 0.000 0.500 337 D N -0.250 120.195 120.400 0.075 0.000 2.117 337 D HA -0.190 4.451 4.640 0.002 0.000 0.197 337 D C 2.289 178.549 176.300 -0.067 0.000 0.987 337 D CA 1.308 55.345 54.000 0.062 0.000 0.829 337 D CB -0.164 40.642 40.800 0.010 0.000 0.961 337 D HN 0.244 nan 8.370 nan 0.000 0.460 338 A N -0.303 122.419 122.820 -0.163 0.000 1.978 338 A HA -0.143 4.178 4.320 0.002 0.000 0.220 338 A C 2.337 179.875 177.584 -0.075 0.000 1.170 338 A CA 1.330 53.293 52.037 -0.123 0.000 0.636 338 A CB -0.595 18.337 19.000 -0.114 0.000 0.810 338 A HN 0.262 nan 8.150 nan 0.000 0.448 339 V N -0.283 119.544 119.914 -0.146 0.000 2.649 339 V HA -0.124 3.997 4.120 0.002 0.000 0.248 339 V C 2.898 178.882 176.094 -0.183 0.000 1.054 339 V CA 2.166 64.372 62.300 -0.156 0.000 1.073 339 V CB -0.414 31.314 31.823 -0.158 0.000 0.699 339 V HN 0.846 nan 8.190 nan 0.000 0.463 340 T N -2.511 111.916 114.554 -0.212 0.000 3.014 340 T HA -0.131 4.220 4.350 0.002 0.000 0.263 340 T C 1.416 176.063 174.700 -0.089 0.000 1.078 340 T CA 1.326 63.347 62.100 -0.131 0.000 1.135 340 T CB -0.270 68.549 68.868 -0.082 0.000 0.895 340 T HN 0.368 nan 8.240 nan 0.000 0.480 341 D N 1.174 121.524 120.400 -0.083 0.000 2.144 341 D HA -0.003 4.638 4.640 0.002 0.000 0.200 341 D C 2.255 178.518 176.300 -0.062 0.000 0.978 341 D CA 0.661 54.622 54.000 -0.064 0.000 0.833 341 D CB -0.442 40.329 40.800 -0.048 0.000 0.961 341 D HN 0.319 nan 8.370 nan 0.000 0.470 342 V N 0.870 120.734 119.914 -0.084 0.000 2.295 342 V HA -0.228 3.893 4.120 0.002 0.000 0.246 342 V C 2.413 178.432 176.094 -0.125 0.000 1.049 342 V CA 1.227 63.449 62.300 -0.131 0.000 1.024 342 V CB -0.376 31.269 31.823 -0.297 0.000 0.648 342 V HN 0.200 nan 8.190 nan 0.000 0.447 343 I N -0.401 120.098 120.570 -0.117 0.000 2.179 343 I HA -0.237 3.934 4.170 0.002 0.000 0.242 343 I C 2.136 178.210 176.117 -0.072 0.000 1.088 343 I CA 1.723 62.970 61.300 -0.089 0.000 1.357 343 I CB -0.286 37.668 38.000 -0.076 0.000 1.051 343 I HN 0.204 nan 8.210 nan 0.000 0.409 344 I N 0.394 120.922 120.570 -0.071 0.000 3.102 344 I HA -0.206 3.965 4.170 0.002 0.000 0.278 344 I C 1.261 177.350 176.117 -0.047 0.000 1.316 344 I CA 0.993 62.255 61.300 -0.064 0.000 1.425 344 I CB -0.351 37.609 38.000 -0.066 0.000 1.073 344 I HN 0.240 nan 8.210 nan 0.000 0.503 345 K N 0.000 120.375 120.400 -0.042 0.000 2.780 345 K HA 0.000 4.321 4.320 0.002 0.000 0.191 345 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 345 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 345 K HN 0.000 nan 8.250 nan 0.000 0.543