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 1bue_1_A DATA FIRST_RESID 26 DATA SEQUENCE NTKGIDEIKN LETDFNGRIG VYALDTGSGK SFXSYRANER FPLcSSFKGF DATA SEQUENCE LAAAVLKGSQ DNRLNLNQIV NYNTRSLEFH SPITTKYKDN GMSLGDMAAA DATA SEQUENCE ALQYSDNGAT NIILRYIGGP EGMTKFMRSI GDEDFRLDRW ELDLNTAIPG DATA SEQUENCE DERDTSTPAA VAKSLKTLAL GNILSEHEKE TYQTWLKGNT TGAARIRASV DATA SEQUENCE PSDWVVGDKT GScGAYGTAN DYAVVWPKXN RAPLIISVYT TKNEKEAKHE DATA SEQUENCE DKVIAEASRI AIDNLK 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.537 175.510 0.045 0.000 1.280 26 N CA 0.000 53.073 53.050 0.038 0.000 0.885 26 N CB 0.000 38.514 38.487 0.044 0.000 1.341 27 T N 1.784 116.369 114.554 0.052 0.000 2.934 27 T HA 0.315 4.662 4.350 -0.006 0.000 0.306 27 T C 0.447 175.201 174.700 0.089 0.000 1.042 27 T CA 0.459 62.597 62.100 0.064 0.000 1.145 27 T CB -0.256 68.649 68.868 0.062 0.000 0.982 27 T HN 0.646 nan 8.240 nan 0.000 0.544 28 K N 1.693 122.144 120.400 0.086 0.000 2.504 28 K HA 0.362 4.678 4.320 -0.006 0.000 0.278 28 K C 1.657 178.347 176.600 0.149 0.000 1.025 28 K CA 0.350 56.688 56.287 0.084 0.000 1.093 28 K CB -1.273 31.261 32.500 0.056 0.000 0.873 28 K HN 1.400 nan 8.250 nan 0.000 0.483 29 G N 1.342 110.200 108.800 0.097 0.000 2.299 29 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.237 29 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.237 29 G C 1.425 176.457 174.900 0.220 0.000 1.027 29 G CA 0.592 45.754 45.100 0.104 0.000 0.619 29 G HN 0.780 nan 8.290 nan 0.000 0.513 30 I N 1.175 121.887 120.570 0.238 0.000 2.179 30 I HA -0.093 4.074 4.170 -0.006 0.000 0.242 30 I C 2.392 178.520 176.117 0.018 0.000 1.088 30 I CA 1.853 63.229 61.300 0.127 0.000 1.357 30 I CB -0.357 37.709 38.000 0.110 0.000 1.051 30 I HN 0.090 nan 8.210 nan 0.000 0.409 31 D N 0.495 120.916 120.400 0.035 0.000 2.178 31 D HA -0.202 4.434 4.640 -0.006 0.000 0.201 31 D C 2.027 178.317 176.300 -0.016 0.000 0.980 31 D CA 1.081 55.089 54.000 0.013 0.000 0.842 31 D CB -0.173 40.641 40.800 0.023 0.000 0.948 31 D HN 0.398 nan 8.370 nan 0.000 0.472 32 E N -0.188 120.000 120.200 -0.019 0.000 2.072 32 E HA -0.144 4.203 4.350 -0.006 0.000 0.191 32 E C 2.049 178.604 176.600 -0.075 0.000 0.985 32 E CA 0.372 56.747 56.400 -0.041 0.000 0.801 32 E CB 0.007 29.678 29.700 -0.048 0.000 0.750 32 E HN 0.106 nan 8.360 nan 0.000 0.452 33 I N 1.124 121.622 120.570 -0.121 0.000 2.439 33 I HA -0.193 3.974 4.170 -0.006 0.000 0.251 33 I C 1.810 177.748 176.117 -0.297 0.000 1.139 33 I CA 1.293 62.454 61.300 -0.232 0.000 1.438 33 I CB 0.042 37.848 38.000 -0.324 0.000 1.085 33 I HN -0.050 nan 8.210 nan 0.000 0.427 34 K N 0.233 120.473 120.400 -0.266 0.000 2.057 34 K HA -0.140 4.177 4.320 -0.006 0.000 0.207 34 K C 1.803 178.407 176.600 0.006 0.000 1.049 34 K CA 1.456 57.691 56.287 -0.087 0.000 0.931 34 K CB -0.266 32.242 32.500 0.014 0.000 0.714 34 K HN 0.346 nan 8.250 nan 0.000 0.440 35 N N 1.142 119.838 118.700 -0.007 0.000 2.188 35 N HA -0.133 4.604 4.740 -0.006 0.000 0.184 35 N C 1.735 177.266 175.510 0.035 0.000 1.018 35 N CA 0.699 53.761 53.050 0.020 0.000 0.858 35 N CB -0.223 38.270 38.487 0.009 0.000 0.989 35 N HN 0.055 nan 8.380 nan 0.000 0.426 36 L N 1.801 123.030 121.223 0.010 0.000 2.046 36 L HA -0.095 4.241 4.340 -0.006 0.000 0.208 36 L C 2.192 179.128 176.870 0.110 0.000 1.077 36 L CA 1.740 56.597 54.840 0.028 0.000 0.747 36 L CB -0.624 41.418 42.059 -0.029 0.000 0.896 36 L HN 0.183 nan 8.230 nan 0.000 0.432 37 E N -1.406 118.868 120.200 0.124 0.000 2.077 37 E HA -0.218 4.128 4.350 -0.006 0.000 0.193 37 E C 1.859 178.607 176.600 0.246 0.000 0.989 37 E CA 1.731 58.284 56.400 0.256 0.000 0.800 37 E CB -0.064 29.797 29.700 0.268 0.000 0.746 37 E HN 0.562 nan 8.360 nan 0.000 0.452 38 T N 1.001 115.650 114.554 0.158 0.000 2.746 38 T HA -0.135 4.211 4.350 -0.006 0.000 0.267 38 T C 1.222 175.990 174.700 0.114 0.000 1.039 38 T CA 1.398 63.569 62.100 0.119 0.000 1.142 38 T CB -0.279 68.640 68.868 0.085 0.000 0.866 38 T HN 0.188 nan 8.240 nan 0.000 0.444 39 D N 0.336 120.811 120.400 0.124 0.000 2.178 39 D HA -0.001 4.636 4.640 -0.006 0.000 0.202 39 D C 1.580 177.986 176.300 0.176 0.000 0.974 39 D CA 0.490 54.561 54.000 0.118 0.000 0.841 39 D CB -0.296 40.562 40.800 0.097 0.000 0.953 39 D HN 0.327 nan 8.370 nan 0.000 0.478 40 F N 1.295 121.274 119.950 0.049 0.000 2.367 40 F HA 0.013 4.536 4.527 -0.006 0.000 0.298 40 F C 0.811 176.652 175.800 0.068 0.000 1.094 40 F CA 0.897 58.933 58.000 0.060 0.000 1.409 40 F CB -0.252 38.792 39.000 0.074 0.000 1.064 40 F HN -0.050 nan 8.300 nan 0.000 0.528 41 N N -0.183 118.513 118.700 -0.006 0.000 2.756 41 N HA -0.150 4.587 4.740 -0.006 0.000 0.248 41 N C 0.010 175.368 175.510 -0.254 0.000 1.062 41 N CA 0.272 53.261 53.050 -0.101 0.000 0.696 41 N CB -1.333 37.093 38.487 -0.101 0.000 0.946 41 N HN 0.646 nan 8.380 nan 0.000 0.548 42 G N 0.040 108.737 108.800 -0.172 0.000 2.846 42 G HA2 0.581 4.538 3.960 -0.006 0.000 0.299 42 G HA3 0.581 4.538 3.960 -0.006 0.000 0.299 42 G C -1.419 173.640 174.900 0.266 0.000 1.242 42 G CA -0.706 44.329 45.100 -0.109 0.000 0.800 42 G HN 0.252 nan 8.290 nan 0.000 0.538 43 R N -0.360 120.392 120.500 0.419 0.000 2.480 43 R HA 0.681 5.017 4.340 -0.006 0.000 0.306 43 R C -1.167 175.527 176.300 0.656 0.000 0.958 43 R CA -0.555 55.826 56.100 0.468 0.000 0.861 43 R CB 1.285 31.770 30.300 0.308 0.000 1.171 43 R HN 0.393 nan 8.270 nan 0.000 0.445 44 I N 2.758 123.664 120.570 0.559 0.000 2.465 44 I HA 0.458 4.625 4.170 -0.006 0.000 0.291 44 I C 0.174 176.518 176.117 0.377 0.000 1.014 44 I CA -0.885 60.640 61.300 0.374 0.000 1.093 44 I CB 2.316 40.461 38.000 0.243 0.000 1.267 44 I HN 0.717 nan 8.210 nan 0.000 0.431 45 G N 5.332 114.109 108.800 -0.039 0.000 2.530 45 G HA2 0.690 4.647 3.960 -0.006 0.000 0.316 45 G HA3 0.690 4.647 3.960 -0.006 0.000 0.316 45 G C -1.259 173.657 174.900 0.026 0.000 1.298 45 G CA -0.386 44.678 45.100 -0.059 0.000 0.948 45 G HN 0.343 nan 8.290 nan 0.000 0.486 46 V N 1.917 121.949 119.914 0.197 0.000 2.888 46 V HA 0.582 4.699 4.120 -0.006 0.000 0.309 46 V C -1.578 174.689 176.094 0.289 0.000 1.114 46 V CA -0.882 61.562 62.300 0.240 0.000 0.940 46 V CB 2.016 34.019 31.823 0.300 0.000 1.021 46 V HN 0.788 nan 8.190 nan 0.000 0.426 47 Y N 2.721 123.119 120.300 0.164 0.000 2.396 47 Y HA 0.794 5.340 4.550 -0.006 0.000 0.332 47 Y C -0.365 175.626 175.900 0.151 0.000 1.034 47 Y CA -0.337 57.846 58.100 0.138 0.000 1.057 47 Y CB 1.810 40.321 38.460 0.086 0.000 1.220 47 Y HN 0.894 nan 8.280 nan 0.000 0.440 48 A N 5.616 128.219 122.820 -0.361 0.000 2.414 48 A HA 0.818 5.135 4.320 -0.006 0.000 0.306 48 A C -2.501 174.891 177.584 -0.320 0.000 1.054 48 A CA -0.661 51.281 52.037 -0.158 0.000 0.724 48 A CB 1.707 20.701 19.000 -0.010 0.000 1.267 48 A HN 0.804 nan 8.150 nan 0.000 0.418 49 L N 1.328 122.490 121.223 -0.102 0.000 2.464 49 L HA 0.602 4.939 4.340 -0.006 0.000 0.266 49 L C -1.455 175.400 176.870 -0.024 0.000 0.965 49 L CA -0.240 54.570 54.840 -0.050 0.000 0.833 49 L CB 2.173 44.292 42.059 0.101 0.000 1.296 49 L HN 0.675 nan 8.230 nan 0.000 0.405 50 D N 2.294 122.678 120.400 -0.027 0.000 2.359 50 D HA 0.165 4.801 4.640 -0.006 0.000 0.230 50 D C 0.968 177.252 176.300 -0.026 0.000 1.118 50 D CA 0.331 54.308 54.000 -0.037 0.000 0.844 50 D CB 1.704 42.486 40.800 -0.030 0.000 1.059 50 D HN 0.780 nan 8.370 nan 0.000 0.493 51 T N 0.319 114.849 114.554 -0.039 0.000 3.051 51 T HA 0.004 4.350 4.350 -0.006 0.000 0.269 51 T C 1.659 176.347 174.700 -0.019 0.000 1.127 51 T CA 0.831 62.917 62.100 -0.023 0.000 1.107 51 T CB 0.099 68.947 68.868 -0.034 0.000 0.898 51 T HN 0.329 nan 8.240 nan 0.000 0.517 52 G N 1.555 110.338 108.800 -0.029 0.000 2.408 52 G HA2 -0.029 3.928 3.960 -0.006 0.000 0.213 52 G HA3 -0.029 3.928 3.960 -0.006 0.000 0.213 52 G C 1.841 176.734 174.900 -0.012 0.000 1.177 52 G CA 0.745 45.832 45.100 -0.021 0.000 0.802 52 G HN 0.682 nan 8.290 nan 0.000 0.533 53 S N -1.129 114.563 115.700 -0.012 0.000 2.503 53 S HA 0.378 4.844 4.470 -0.006 0.000 0.215 53 S C 1.888 176.490 174.600 0.003 0.000 1.003 53 S CA 1.080 59.278 58.200 -0.004 0.000 0.910 53 S CB 0.304 63.502 63.200 -0.004 0.000 0.790 53 S HN 1.538 nan 8.310 nan 0.000 0.514 54 G N 1.389 110.191 108.800 0.003 0.000 2.176 54 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.253 54 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.253 54 G C -0.040 174.869 174.900 0.015 0.000 0.979 54 G CA 0.209 45.317 45.100 0.014 0.000 0.641 54 G HN 0.584 nan 8.290 nan 0.000 0.530 55 K N 1.011 121.415 120.400 0.007 0.000 2.295 55 K HA 0.522 4.838 4.320 -0.006 0.000 0.270 55 K C 0.615 177.211 176.600 -0.007 0.000 1.011 55 K CA 0.653 56.945 56.287 0.008 0.000 0.953 55 K CB 0.963 33.470 32.500 0.012 0.000 0.956 55 K HN 0.554 nan 8.250 nan 0.000 0.477 56 S N 1.650 117.342 115.700 -0.013 0.000 2.651 56 S HA 0.701 5.168 4.470 -0.006 0.000 0.279 56 S C -1.225 173.369 174.600 -0.010 0.000 1.148 56 S CA -0.940 57.208 58.200 -0.087 0.000 0.837 56 S CB 1.252 64.346 63.200 -0.178 0.000 1.138 56 S HN 0.566 nan 8.310 nan 0.000 0.478 60 Y N 2.084 122.274 120.300 -0.184 0.000 2.298 60 Y HA 0.537 5.084 4.550 -0.005 0.000 0.322 60 Y C 0.374 176.313 175.900 0.064 0.000 1.138 60 Y CA -0.437 57.611 58.100 -0.086 0.000 1.127 60 Y CB 1.243 39.682 38.460 -0.035 0.000 1.178 60 Y HN 1.018 nan 8.280 nan 0.000 0.428 61 R N 2.846 123.145 120.500 -0.335 0.000 3.641 61 R HA -0.267 4.070 4.340 -0.006 0.000 0.286 61 R C 0.934 177.292 176.300 0.095 0.000 1.153 61 R CA 0.786 56.806 56.100 -0.132 0.000 0.775 61 R CB -1.554 28.707 30.300 -0.064 0.000 1.215 61 R HN 0.688 nan 8.270 nan 0.000 0.474 62 A N 1.323 124.191 122.820 0.079 0.000 2.121 62 A HA -0.157 4.160 4.320 -0.006 0.000 0.218 62 A C 1.650 179.275 177.584 0.069 0.000 1.154 62 A CA 1.498 53.613 52.037 0.130 0.000 0.679 62 A CB -0.239 18.895 19.000 0.224 0.000 0.795 62 A HN 0.614 nan 8.150 nan 0.000 0.458 63 N N -0.160 118.564 118.700 0.039 0.000 2.230 63 N HA 0.057 4.794 4.740 -0.006 0.000 0.202 63 N C -0.197 175.316 175.510 0.004 0.000 1.119 63 N CA -0.057 52.995 53.050 0.002 0.000 0.851 63 N CB -0.033 38.441 38.487 -0.021 0.000 0.990 63 N HN 0.519 nan 8.380 nan 0.000 0.497 64 E N 0.706 120.938 120.200 0.053 0.000 2.248 64 E HA 0.308 4.654 4.350 -0.006 0.000 0.272 64 E C -0.332 176.264 176.600 -0.007 0.000 1.008 64 E CA -0.722 55.667 56.400 -0.019 0.000 0.856 64 E CB 1.767 31.421 29.700 -0.076 0.000 1.120 64 E HN 0.093 nan 8.360 nan 0.000 0.397 65 R N 1.474 121.880 120.500 -0.156 0.000 2.441 65 R HA 0.404 4.740 4.340 -0.006 0.000 0.284 65 R C -0.805 175.309 176.300 -0.309 0.000 1.070 65 R CA 0.035 56.059 56.100 -0.127 0.000 1.047 65 R CB 0.502 30.728 30.300 -0.124 0.000 1.016 65 R HN 0.326 nan 8.270 nan 0.000 0.477 66 F N 1.794 121.720 119.950 -0.040 0.000 2.601 66 F HA 0.356 4.880 4.527 -0.005 0.000 0.309 66 F C -2.107 173.738 175.800 0.076 0.000 1.089 66 F CA -2.728 55.305 58.000 0.056 0.000 0.940 66 F CB 1.984 41.080 39.000 0.161 0.000 1.273 66 F HN 0.303 nan 8.300 nan 0.000 0.450 67 P HA 0.192 nan 4.420 nan 0.000 0.268 67 P C 0.574 178.085 177.300 0.350 0.000 1.204 67 P CA 0.137 63.374 63.100 0.227 0.000 0.768 67 P CB 0.737 32.553 31.700 0.194 0.000 0.842 68 L N 2.104 123.493 121.223 0.276 0.000 2.131 68 L HA -0.115 4.222 4.340 -0.006 0.000 0.206 68 L C 1.150 178.250 176.870 0.384 0.000 1.087 68 L CA 0.965 56.053 54.840 0.414 0.000 0.767 68 L CB -0.490 41.757 42.059 0.314 0.000 0.917 68 L HN 0.576 nan 8.230 nan 0.000 0.441 69 c N -1.765 117.011 118.600 0.293 0.000 0.168 69 c HA -0.309 4.258 4.570 -0.006 0.000 0.017 69 c C 2.269 176.569 174.090 0.350 0.000 0.171 69 c CA 0.214 56.698 56.329 0.258 0.000 0.499 69 c CB -1.693 40.921 42.510 0.173 0.000 3.212 69 c HN 0.484 nan 8.230 nan 0.000 1.118 70 S N 1.208 117.030 115.700 0.204 0.000 2.555 70 S HA -0.075 4.392 4.470 -0.006 0.000 0.230 70 S C 1.805 176.398 174.600 -0.012 0.000 0.978 70 S CA 1.266 59.523 58.200 0.094 0.000 0.934 70 S CB -0.361 62.839 63.200 -0.001 0.000 0.766 70 S HN 1.000 nan 8.310 nan 0.000 0.533 71 S N 2.139 117.908 115.700 0.115 0.000 2.419 71 S HA -0.192 4.275 4.470 -0.006 0.000 0.235 71 S C 1.699 176.459 174.600 0.266 0.000 1.019 71 S CA 1.174 59.435 58.200 0.102 0.000 0.982 71 S CB -0.959 62.397 63.200 0.258 0.000 0.789 71 S HN 0.715 nan 8.310 nan 0.000 0.490 72 F N 1.941 122.117 119.950 0.375 0.000 2.365 72 F HA 0.253 4.777 4.527 -0.005 0.000 0.300 72 F C 1.781 177.796 175.800 0.359 0.000 1.090 72 F CA 0.581 58.910 58.000 0.548 0.000 1.408 72 F CB -0.602 38.762 39.000 0.608 0.000 1.060 72 F HN 0.051 nan 8.300 nan 0.000 0.534 73 K N 0.922 120.852 120.400 -0.783 0.000 2.211 73 K HA -0.056 4.260 4.320 -0.006 0.000 0.204 73 K C 2.395 178.913 176.600 -0.137 0.000 1.047 73 K CA 1.062 57.008 56.287 -0.570 0.000 0.935 73 K CB -0.756 31.445 32.500 -0.498 0.000 0.728 73 K HN 0.525 nan 8.250 nan 0.000 0.452 74 G N 0.251 109.009 108.800 -0.070 0.000 2.421 74 G HA2 -0.178 3.778 3.960 -0.006 0.000 0.217 74 G HA3 -0.178 3.778 3.960 -0.006 0.000 0.217 74 G C 1.075 176.095 174.900 0.200 0.000 1.143 74 G CA 0.337 45.478 45.100 0.069 0.000 0.784 74 G HN 0.132 nan 8.290 nan 0.000 0.541 75 F N -0.063 120.081 119.950 0.322 0.000 2.416 75 F HA 0.231 4.756 4.527 -0.004 0.000 0.296 75 F C 2.240 178.092 175.800 0.087 0.000 1.099 75 F CA -0.291 57.836 58.000 0.212 0.000 1.427 75 F CB -0.601 38.490 39.000 0.151 0.000 1.079 75 F HN 0.097 nan 8.300 nan 0.000 0.536 76 L N 0.719 122.100 121.223 0.263 0.000 2.046 76 L HA -0.079 4.257 4.340 -0.006 0.000 0.208 76 L C 2.373 179.273 176.870 0.050 0.000 1.077 76 L CA 1.937 56.856 54.840 0.132 0.000 0.747 76 L CB -1.100 41.042 42.059 0.138 0.000 0.896 76 L HN 0.046 nan 8.230 nan 0.000 0.432 77 A N -0.509 122.387 122.820 0.126 0.000 1.933 77 A HA -0.085 4.231 4.320 -0.006 0.000 0.218 77 A C 2.438 180.128 177.584 0.177 0.000 1.175 77 A CA 1.705 53.878 52.037 0.227 0.000 0.628 77 A CB -1.113 18.123 19.000 0.394 0.000 0.814 77 A HN 0.576 nan 8.150 nan 0.000 0.444 78 A N -0.258 122.550 122.820 -0.021 0.000 1.969 78 A HA 0.226 4.543 4.320 -0.006 0.000 0.218 78 A C 2.448 179.827 177.584 -0.343 0.000 1.169 78 A CA 1.803 53.641 52.037 -0.332 0.000 0.635 78 A CB -0.853 17.879 19.000 -0.445 0.000 0.810 78 A HN 0.998 nan 8.150 nan 0.000 0.445 79 A N -0.495 121.977 122.820 -0.581 0.000 1.933 79 A HA 0.014 4.330 4.320 -0.006 0.000 0.218 79 A C 2.193 179.519 177.584 -0.431 0.000 1.175 79 A CA 1.725 53.120 52.037 -1.071 0.000 0.628 79 A CB -0.814 17.528 19.000 -1.098 0.000 0.814 79 A HN 0.362 nan 8.150 nan 0.000 0.444 80 V N 0.056 119.853 119.914 -0.195 0.000 2.358 80 V HA -0.234 3.882 4.120 -0.006 0.000 0.246 80 V C 2.538 178.606 176.094 -0.043 0.000 1.047 80 V CA 1.831 64.087 62.300 -0.072 0.000 1.035 80 V CB -0.717 31.117 31.823 0.018 0.000 0.658 80 V HN 0.565 nan 8.190 nan 0.000 0.452 81 L N -0.183 121.020 121.223 -0.034 0.000 2.083 81 L HA -0.185 4.151 4.340 -0.006 0.000 0.209 81 L C 2.605 179.443 176.870 -0.054 0.000 1.083 81 L CA 1.557 56.364 54.840 -0.056 0.000 0.752 81 L CB -0.522 41.453 42.059 -0.140 0.000 0.899 81 L HN 0.283 nan 8.230 nan 0.000 0.433 82 K N 0.674 121.032 120.400 -0.070 0.000 2.097 82 K HA -0.097 4.219 4.320 -0.006 0.000 0.206 82 K C 1.920 178.524 176.600 0.007 0.000 1.049 82 K CA 1.529 57.818 56.287 0.004 0.000 0.933 82 K CB -0.753 31.814 32.500 0.113 0.000 0.717 82 K HN 0.210 nan 8.250 nan 0.000 0.442 83 G N -0.547 108.236 108.800 -0.028 0.000 2.408 83 G HA2 -0.235 3.722 3.960 -0.006 0.000 0.217 83 G HA3 -0.235 3.722 3.960 -0.006 0.000 0.217 83 G C 1.635 176.534 174.900 -0.002 0.000 1.150 83 G CA 1.073 46.169 45.100 -0.006 0.000 0.776 83 G HN 0.444 nan 8.290 nan 0.000 0.542 84 S N -0.245 115.448 115.700 -0.012 0.000 2.368 84 S HA -0.160 4.306 4.470 -0.006 0.000 0.224 84 S C 2.329 176.934 174.600 0.008 0.000 1.029 84 S CA 1.836 60.035 58.200 -0.002 0.000 0.988 84 S CB -0.330 62.873 63.200 0.006 0.000 0.838 84 S HN 0.543 nan 8.310 nan 0.000 0.462 85 Q N 0.097 119.904 119.800 0.012 0.000 2.124 85 Q HA -0.142 4.195 4.340 -0.006 0.000 0.202 85 Q C 0.892 176.902 176.000 0.016 0.000 0.977 85 Q CA 1.819 57.633 55.803 0.018 0.000 0.850 85 Q CB -0.217 28.534 28.738 0.021 0.000 0.901 85 Q HN 0.481 nan 8.270 nan 0.000 0.429 86 D N 0.519 120.931 120.400 0.020 0.000 2.363 86 D HA -0.050 4.586 4.640 -0.006 0.000 0.220 86 D C -0.018 176.293 176.300 0.019 0.000 0.994 86 D CA 0.326 54.340 54.000 0.023 0.000 0.890 86 D CB -0.023 40.797 40.800 0.033 0.000 0.906 86 D HN 0.292 nan 8.370 nan 0.000 0.530 87 N N 0.069 118.778 118.700 0.015 0.000 2.741 87 N HA -0.237 4.500 4.740 -0.006 0.000 0.250 87 N C 0.982 176.505 175.510 0.021 0.000 1.115 87 N CA 0.561 53.619 53.050 0.013 0.000 0.724 87 N CB -0.871 37.621 38.487 0.009 0.000 1.090 87 N HN 0.398 nan 8.380 nan 0.000 0.558 88 R N 0.094 120.610 120.500 0.026 0.000 2.189 88 R HA 0.198 4.534 4.340 -0.006 0.000 0.203 88 R C 0.424 176.751 176.300 0.044 0.000 1.012 88 R CA 0.660 56.784 56.100 0.040 0.000 1.015 88 R CB 0.392 30.721 30.300 0.048 0.000 0.938 88 R HN 0.220 nan 8.270 nan 0.000 0.472 89 L N 0.107 121.341 121.223 0.018 0.000 2.309 89 L HA 0.431 4.767 4.340 -0.006 0.000 0.261 89 L C -0.922 175.934 176.870 -0.023 0.000 1.021 89 L CA -1.242 53.590 54.840 -0.014 0.000 0.823 89 L CB 1.887 43.899 42.059 -0.079 0.000 1.366 89 L HN 0.003 nan 8.230 nan 0.000 0.423 90 N N 1.009 119.685 118.700 -0.041 0.000 2.461 90 N HA 0.327 5.063 4.740 -0.006 0.000 0.284 90 N C 0.367 175.854 175.510 -0.039 0.000 1.049 90 N CA -0.375 52.662 53.050 -0.022 0.000 0.889 90 N CB 2.139 40.624 38.487 -0.003 0.000 1.365 90 N HN 0.629 nan 8.380 nan 0.000 0.499 91 L N 2.127 123.343 121.223 -0.011 0.000 2.349 91 L HA -0.102 4.234 4.340 -0.006 0.000 0.220 91 L C 1.400 178.277 176.870 0.012 0.000 1.130 91 L CA 0.792 55.639 54.840 0.011 0.000 0.791 91 L CB -0.160 41.945 42.059 0.076 0.000 0.918 91 L HN 0.487 nan 8.230 nan 0.000 0.444 92 N N -0.223 118.483 118.700 0.010 0.000 2.412 92 N HA -0.059 4.677 4.740 -0.006 0.000 0.184 92 N C 0.777 176.291 175.510 0.007 0.000 1.101 92 N CA 0.117 53.173 53.050 0.011 0.000 0.881 92 N CB 0.052 38.547 38.487 0.013 0.000 0.969 92 N HN 0.281 nan 8.380 nan 0.000 0.459 93 Q N 1.623 121.424 119.800 0.001 0.000 2.274 93 Q HA 0.035 4.372 4.340 -0.006 0.000 0.280 93 Q C -0.410 175.610 176.000 0.033 0.000 1.047 93 Q CA 0.241 56.056 55.803 0.019 0.000 0.907 93 Q CB 0.296 29.046 28.738 0.019 0.000 1.171 93 Q HN 0.034 nan 8.270 nan 0.000 0.381 94 I N 5.655 126.254 120.570 0.048 0.000 2.416 94 I HA 0.112 4.278 4.170 -0.006 0.000 0.288 94 I C -0.376 175.806 176.117 0.108 0.000 1.051 94 I CA -0.325 61.011 61.300 0.059 0.000 1.375 94 I CB 0.646 38.670 38.000 0.039 0.000 1.407 94 I HN 0.414 nan 8.210 nan 0.000 0.516 95 V N 7.715 127.719 119.914 0.150 0.000 2.364 95 V HA 0.245 4.361 4.120 -0.006 0.000 0.272 95 V C 0.204 176.460 176.094 0.270 0.000 1.036 95 V CA -0.713 61.728 62.300 0.235 0.000 0.880 95 V CB 0.722 32.711 31.823 0.276 0.000 0.991 95 V HN 0.684 nan 8.190 nan 0.000 0.460 96 N N 3.965 122.784 118.700 0.198 0.000 2.438 96 N HA 0.551 5.288 4.740 -0.006 0.000 0.282 96 N C -0.481 175.140 175.510 0.186 0.000 1.037 96 N CA -0.562 52.548 53.050 0.101 0.000 0.942 96 N CB 0.982 39.490 38.487 0.035 0.000 1.136 96 N HN 0.842 nan 8.380 nan 0.000 0.481 97 Y N -0.043 120.280 120.300 0.039 0.000 2.810 97 Y HA 0.330 4.876 4.550 -0.006 0.000 0.244 97 Y C 0.606 176.520 175.900 0.024 0.000 1.092 97 Y CA -0.941 57.178 58.100 0.031 0.000 1.130 97 Y CB -0.971 37.512 38.460 0.040 0.000 1.219 97 Y HN 0.414 nan 8.280 nan 0.000 0.616 98 N N 0.720 119.303 118.700 -0.195 0.000 2.519 98 N HA -0.140 4.597 4.740 -0.006 0.000 0.186 98 N C 0.790 176.276 175.510 -0.040 0.000 1.062 98 N CA 1.625 54.581 53.050 -0.156 0.000 0.910 98 N CB -0.404 37.997 38.487 -0.144 0.000 0.958 98 N HN 0.587 nan 8.380 nan 0.000 0.445 99 T N -3.281 111.276 114.554 0.005 0.000 3.248 99 T HA 0.275 4.621 4.350 -0.006 0.000 0.271 99 T C 0.214 174.941 174.700 0.045 0.000 1.005 99 T CA -0.780 61.332 62.100 0.020 0.000 0.902 99 T CB 0.056 68.931 68.868 0.011 0.000 1.102 99 T HN 0.124 nan 8.240 nan 0.000 0.548 100 R N 1.046 121.597 120.500 0.086 0.000 2.437 100 R HA 0.539 4.876 4.340 -0.006 0.000 0.310 100 R C -0.568 175.790 176.300 0.097 0.000 0.955 100 R CA -0.393 55.764 56.100 0.096 0.000 0.851 100 R CB 1.493 31.877 30.300 0.140 0.000 1.161 100 R HN 0.209 nan 8.270 nan 0.000 0.446 101 S N 4.706 120.442 115.700 0.059 0.000 2.516 101 S HA 0.192 4.658 4.470 -0.006 0.000 0.282 101 S C 0.145 174.783 174.600 0.063 0.000 1.286 101 S CA -0.441 57.792 58.200 0.055 0.000 1.066 101 S CB 0.221 63.442 63.200 0.036 0.000 0.884 101 S HN 0.476 nan 8.310 nan 0.000 0.491 102 L N 4.098 125.363 121.223 0.070 0.000 2.350 102 L HA 0.413 4.749 4.340 -0.006 0.000 0.275 102 L C 0.603 177.514 176.870 0.067 0.000 1.099 102 L CA -0.810 54.066 54.840 0.061 0.000 0.808 102 L CB 0.821 42.915 42.059 0.058 0.000 1.149 102 L HN 0.619 nan 8.230 nan 0.000 0.442 103 E N 1.108 121.354 120.200 0.077 0.000 2.409 103 E HA 0.065 4.412 4.350 -0.006 0.000 0.257 103 E C -0.600 176.104 176.600 0.173 0.000 1.150 103 E CA -0.190 56.290 56.400 0.133 0.000 0.942 103 E CB 0.400 30.189 29.700 0.149 0.000 0.979 103 E HN 0.249 nan 8.360 nan 0.000 0.447 104 F N 2.157 122.153 119.950 0.078 0.000 2.607 104 F HA 0.045 4.568 4.527 -0.006 0.000 0.374 104 F C 0.466 176.362 175.800 0.160 0.000 1.104 104 F CA 0.541 58.599 58.000 0.098 0.000 1.296 104 F CB 0.016 39.075 39.000 0.097 0.000 1.085 104 F HN 0.653 nan 8.300 nan 0.000 0.584 105 H N 2.868 121.636 119.070 -0.504 0.000 2.935 105 H HA -0.176 4.376 4.556 -0.006 0.000 0.341 105 H C -1.138 174.127 175.328 -0.104 0.000 1.161 105 H CA 0.500 56.351 56.048 -0.328 0.000 1.135 105 H CB -1.317 28.326 29.762 -0.198 0.000 1.605 105 H HN 0.557 nan 8.280 nan 0.000 0.409 106 S N 4.963 120.464 115.700 -0.331 0.000 2.204 106 S HA 0.161 4.628 4.470 -0.006 0.000 0.178 106 S C -1.348 173.088 174.600 -0.275 0.000 1.493 106 S CA -0.129 57.924 58.200 -0.244 0.000 1.266 106 S CB 1.202 64.339 63.200 -0.105 0.000 1.232 106 S HN 0.529 nan 8.310 nan 0.000 0.406 107 P HA -0.095 nan 4.420 nan 0.000 0.216 107 P C 1.124 178.245 177.300 -0.298 0.000 1.150 107 P CA 1.031 63.936 63.100 -0.324 0.000 0.837 107 P CB 0.098 31.595 31.700 -0.338 0.000 0.786 108 I N 0.199 120.596 120.570 -0.287 0.000 2.429 108 I HA -0.081 4.085 4.170 -0.006 0.000 0.247 108 I C 2.542 178.639 176.117 -0.034 0.000 1.099 108 I CA 1.975 63.153 61.300 -0.204 0.000 1.422 108 I CB -2.294 35.588 38.000 -0.198 0.000 1.112 108 I HN 0.082 nan 8.210 nan 0.000 0.430 109 T N -0.725 113.819 114.554 -0.017 0.000 2.833 109 T HA -0.164 4.182 4.350 -0.006 0.000 0.269 109 T C 1.860 176.661 174.700 0.169 0.000 1.054 109 T CA 1.920 64.081 62.100 0.101 0.000 1.135 109 T CB -1.189 67.614 68.868 -0.108 0.000 0.869 109 T HN 0.463 nan 8.240 nan 0.000 0.466 110 T N 0.095 114.655 114.554 0.010 0.000 2.821 110 T HA -0.083 4.263 4.350 -0.006 0.000 0.267 110 T C 2.062 176.709 174.700 -0.088 0.000 1.046 110 T CA 1.091 63.184 62.100 -0.011 0.000 1.139 110 T CB -0.604 68.222 68.868 -0.071 0.000 0.871 110 T HN 0.390 nan 8.240 nan 0.000 0.454 111 K N 0.587 120.850 120.400 -0.229 0.000 2.097 111 K HA 0.018 4.335 4.320 -0.006 0.000 0.206 111 K C 1.336 177.625 176.600 -0.519 0.000 1.049 111 K CA 1.065 57.072 56.287 -0.466 0.000 0.933 111 K CB -0.739 31.285 32.500 -0.794 0.000 0.717 111 K HN 0.834 nan 8.250 nan 0.000 0.442 112 Y N 0.217 120.525 120.300 0.014 0.000 2.658 112 Y HA 0.362 4.908 4.550 -0.006 0.000 0.276 112 Y C 1.621 177.480 175.900 -0.068 0.000 1.167 112 Y CA -0.780 57.322 58.100 0.004 0.000 1.230 112 Y CB -0.047 38.438 38.460 0.043 0.000 1.144 112 Y HN 0.018 nan 8.280 nan 0.000 0.529 113 K N 0.663 121.061 120.400 -0.005 0.000 2.103 113 K HA -0.182 4.134 4.320 -0.006 0.000 0.207 113 K C 0.965 177.372 176.600 -0.321 0.000 1.048 113 K CA 2.009 58.137 56.287 -0.264 0.000 0.930 113 K CB 0.130 32.596 32.500 -0.057 0.000 0.716 113 K HN 0.264 nan 8.250 nan 0.000 0.444 114 D N -0.270 120.042 120.400 -0.147 0.000 2.084 114 D HA -0.147 4.489 4.640 -0.006 0.000 0.196 114 D C 1.916 178.153 176.300 -0.105 0.000 0.985 114 D CA 1.765 55.697 54.000 -0.113 0.000 0.826 114 D CB -0.590 40.174 40.800 -0.060 0.000 0.978 114 D HN 0.502 nan 8.370 nan 0.000 0.456 115 N N 0.071 118.737 118.700 -0.057 0.000 2.405 115 N HA 0.287 5.023 4.740 -0.006 0.000 0.175 115 N C 1.213 176.693 175.510 -0.051 0.000 1.051 115 N CA 1.028 54.059 53.050 -0.032 0.000 0.899 115 N CB 0.300 38.799 38.487 0.021 0.000 1.000 115 N HN 0.427 nan 8.380 nan 0.000 0.451 116 G N -1.309 107.437 108.800 -0.089 0.000 2.710 116 G HA2 0.102 4.059 3.960 -0.006 0.000 0.668 116 G HA3 0.102 4.059 3.960 -0.006 0.000 0.668 116 G C -0.688 174.256 174.900 0.073 0.000 1.320 116 G CA -0.112 44.959 45.100 -0.049 0.000 0.860 116 G HN 0.570 nan 8.290 nan 0.000 0.538 117 M N 0.250 119.939 119.600 0.149 0.000 2.531 117 M HA 0.536 5.012 4.480 -0.006 0.000 0.286 117 M C 0.627 176.947 176.300 0.034 0.000 1.232 117 M CA -0.492 54.829 55.300 0.035 0.000 0.877 117 M CB 2.559 35.201 32.600 0.070 0.000 1.726 117 M HN 1.237 nan 8.290 nan 0.000 0.463 118 S N 0.786 116.470 115.700 -0.027 0.000 2.585 118 S HA 0.176 4.643 4.470 -0.006 0.000 0.273 118 S C 0.703 175.297 174.600 -0.011 0.000 1.339 118 S CA -0.692 57.502 58.200 -0.009 0.000 1.028 118 S CB 0.869 64.059 63.200 -0.017 0.000 0.906 118 S HN 0.756 nan 8.310 nan 0.000 0.528 119 L N 3.056 124.264 121.223 -0.025 0.000 2.079 119 L HA 0.120 4.456 4.340 -0.006 0.000 0.210 119 L C 2.248 179.090 176.870 -0.046 0.000 1.081 119 L CA 2.395 57.188 54.840 -0.079 0.000 0.752 119 L CB -1.534 40.393 42.059 -0.220 0.000 0.896 119 L HN 0.981 nan 8.230 nan 0.000 0.433 120 G N -1.217 107.594 108.800 0.017 0.000 2.421 120 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.216 120 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.216 120 G C 1.276 176.170 174.900 -0.010 0.000 1.171 120 G CA 0.778 45.955 45.100 0.127 0.000 0.775 120 G HN 0.411 nan 8.290 nan 0.000 0.543 121 D N -0.129 120.244 120.400 -0.045 0.000 2.178 121 D HA -0.065 4.572 4.640 -0.006 0.000 0.202 121 D C 2.287 178.482 176.300 -0.174 0.000 0.974 121 D CA 0.573 54.499 54.000 -0.123 0.000 0.841 121 D CB -0.225 40.502 40.800 -0.121 0.000 0.953 121 D HN 0.321 nan 8.370 nan 0.000 0.478 122 M N 0.278 119.803 119.600 -0.125 0.000 2.132 122 M HA -0.109 4.367 4.480 -0.006 0.000 0.263 122 M C 1.974 178.169 176.300 -0.174 0.000 1.065 122 M CA 1.369 56.602 55.300 -0.113 0.000 1.122 122 M CB 0.146 32.713 32.600 -0.055 0.000 1.365 122 M HN -0.003 nan 8.290 nan 0.000 0.411 123 A N 0.189 122.872 122.820 -0.228 0.000 1.898 123 A HA -0.035 4.281 4.320 -0.006 0.000 0.216 123 A C 2.268 179.500 177.584 -0.588 0.000 1.181 123 A CA 1.754 53.612 52.037 -0.297 0.000 0.620 123 A CB -1.105 17.782 19.000 -0.188 0.000 0.819 123 A HN 0.627 nan 8.150 nan 0.000 0.442 124 A N -0.127 122.115 122.820 -0.963 0.000 1.933 124 A HA 0.162 4.479 4.320 -0.006 0.000 0.218 124 A C 2.476 179.792 177.584 -0.445 0.000 1.175 124 A CA 2.036 53.394 52.037 -1.132 0.000 0.628 124 A CB -0.930 17.374 19.000 -1.160 0.000 0.814 124 A HN 1.030 nan 8.150 nan 0.000 0.444 125 A N -0.198 122.470 122.820 -0.253 0.000 1.930 125 A HA 0.211 4.527 4.320 -0.006 0.000 0.217 125 A C 2.473 180.037 177.584 -0.032 0.000 1.175 125 A CA 1.858 53.865 52.037 -0.049 0.000 0.627 125 A CB -0.931 18.032 19.000 -0.062 0.000 0.815 125 A HN 1.037 nan 8.150 nan 0.000 0.443 126 A N -0.455 122.303 122.820 -0.103 0.000 1.933 126 A HA -0.043 4.273 4.320 -0.006 0.000 0.218 126 A C 2.206 179.736 177.584 -0.089 0.000 1.175 126 A CA 1.568 53.559 52.037 -0.077 0.000 0.628 126 A CB -0.485 18.466 19.000 -0.083 0.000 0.814 126 A HN 0.579 nan 8.150 nan 0.000 0.444 127 L N -1.102 120.048 121.223 -0.121 0.000 2.062 127 L HA -0.138 4.198 4.340 -0.006 0.000 0.202 127 L C 2.744 179.546 176.870 -0.113 0.000 1.079 127 L CA 1.378 56.155 54.840 -0.105 0.000 0.755 127 L CB -0.431 41.595 42.059 -0.054 0.000 0.913 127 L HN 0.431 nan 8.230 nan 0.000 0.445 128 Q N -1.150 118.577 119.800 -0.122 0.000 2.170 128 Q HA -0.194 4.143 4.340 -0.006 0.000 0.203 128 Q C 1.017 176.799 176.000 -0.362 0.000 0.976 128 Q CA 1.664 57.345 55.803 -0.204 0.000 0.858 128 Q CB 0.086 28.720 28.738 -0.174 0.000 0.907 128 Q HN 0.578 nan 8.270 nan 0.000 0.433 129 Y N -1.597 118.668 120.300 -0.059 0.000 2.527 129 Y HA 0.234 4.780 4.550 -0.006 0.000 0.247 129 Y C 0.702 176.648 175.900 0.078 0.000 1.138 129 Y CA -0.216 57.880 58.100 -0.006 0.000 1.228 129 Y CB 1.159 39.588 38.460 -0.053 0.000 1.252 129 Y HN -0.167 nan 8.280 nan 0.000 0.531 130 S N 1.394 117.161 115.700 0.112 0.000 3.587 130 S HA -0.229 4.237 4.470 -0.006 0.000 0.337 130 S C -0.066 174.648 174.600 0.191 0.000 1.119 130 S CA 0.624 58.886 58.200 0.104 0.000 0.976 130 S CB -1.248 62.009 63.200 0.095 0.000 0.922 130 S HN 0.588 nan 8.310 nan 0.000 0.503 131 D N 0.961 121.419 120.400 0.097 0.000 2.451 131 D HA 0.045 4.682 4.640 -0.006 0.000 0.254 131 D C 1.307 177.637 176.300 0.051 0.000 1.204 131 D CA 0.029 54.035 54.000 0.011 0.000 0.896 131 D CB 0.292 41.064 40.800 -0.046 0.000 1.136 131 D HN 0.398 nan 8.370 nan 0.000 0.499 132 N N 2.970 121.729 118.700 0.098 0.000 2.216 132 N HA -0.089 4.648 4.740 -0.006 0.000 0.183 132 N C 1.784 177.351 175.510 0.095 0.000 1.017 132 N CA 0.878 54.014 53.050 0.142 0.000 0.861 132 N CB -0.148 38.465 38.487 0.212 0.000 0.986 132 N HN 0.584 nan 8.380 nan 0.000 0.428 133 G N 0.755 109.568 108.800 0.022 0.000 2.421 133 G HA2 -0.163 3.793 3.960 -0.006 0.000 0.216 133 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.216 133 G C 1.667 176.525 174.900 -0.070 0.000 1.171 133 G CA 1.116 46.196 45.100 -0.033 0.000 0.775 133 G HN 0.413 nan 8.290 nan 0.000 0.543 134 A N 0.263 123.033 122.820 -0.082 0.000 1.902 134 A HA -0.031 4.285 4.320 -0.006 0.000 0.217 134 A C 2.532 180.123 177.584 0.012 0.000 1.181 134 A CA 2.515 54.506 52.037 -0.077 0.000 0.623 134 A CB -1.011 17.943 19.000 -0.077 0.000 0.818 134 A HN 0.305 nan 8.150 nan 0.000 0.443 135 T N 0.653 115.240 114.554 0.055 0.000 2.674 135 T HA -0.141 4.205 4.350 -0.006 0.000 0.265 135 T C 1.871 176.705 174.700 0.224 0.000 1.039 135 T CA 1.651 63.829 62.100 0.130 0.000 1.150 135 T CB -0.422 68.537 68.868 0.151 0.000 0.864 135 T HN 0.492 nan 8.240 nan 0.000 0.427 136 N N 0.874 119.718 118.700 0.240 0.000 2.188 136 N HA 0.090 4.826 4.740 -0.006 0.000 0.184 136 N C 1.851 177.518 175.510 0.261 0.000 1.018 136 N CA 0.668 53.921 53.050 0.338 0.000 0.858 136 N CB -0.402 38.254 38.487 0.281 0.000 0.989 136 N HN 0.389 nan 8.380 nan 0.000 0.426 137 I N 0.632 121.277 120.570 0.125 0.000 2.179 137 I HA -0.212 3.955 4.170 -0.006 0.000 0.242 137 I C 1.905 178.112 176.117 0.149 0.000 1.088 137 I CA 0.910 62.258 61.300 0.080 0.000 1.357 137 I CB -0.154 37.825 38.000 -0.034 0.000 1.051 137 I HN 0.055 nan 8.210 nan 0.000 0.409 138 I N 0.436 121.120 120.570 0.190 0.000 2.226 138 I HA -0.270 3.897 4.170 -0.006 0.000 0.245 138 I C 1.921 178.188 176.117 0.250 0.000 1.100 138 I CA 1.225 62.692 61.300 0.277 0.000 1.374 138 I CB -0.195 37.926 38.000 0.200 0.000 1.057 138 I HN 0.184 nan 8.210 nan 0.000 0.413 139 L N 1.153 122.527 121.223 0.250 0.000 2.885 139 L HA -0.071 4.266 4.340 -0.006 0.000 0.258 139 L C 1.829 178.870 176.870 0.286 0.000 1.146 139 L CA 0.278 55.249 54.840 0.218 0.000 0.922 139 L CB -0.737 41.421 42.059 0.165 0.000 1.138 139 L HN 0.251 nan 8.230 nan 0.000 0.431 140 R N -0.873 119.584 120.500 -0.072 0.000 2.557 140 R HA -0.302 4.034 4.340 -0.006 0.000 0.239 140 R C 1.034 176.992 176.300 -0.569 0.000 0.958 140 R CA 2.311 58.170 56.100 -0.402 0.000 0.922 140 R CB -0.739 29.130 30.300 -0.718 0.000 0.789 140 R HN 0.466 nan 8.270 nan 0.000 0.493 141 Y N -2.688 117.659 120.300 0.079 0.000 2.585 141 Y HA 0.215 4.761 4.550 -0.006 0.000 0.272 141 Y C 1.893 177.819 175.900 0.042 0.000 1.119 141 Y CA -0.272 57.861 58.100 0.055 0.000 1.255 141 Y CB 0.459 38.944 38.460 0.042 0.000 1.284 141 Y HN -0.113 nan 8.280 nan 0.000 0.499 142 I N -0.852 119.824 120.570 0.176 0.000 3.228 142 I HA 0.276 4.442 4.170 -0.006 0.000 0.279 142 I C 1.432 177.596 176.117 0.077 0.000 1.221 142 I CA 1.275 62.637 61.300 0.104 0.000 1.458 142 I CB -0.883 37.166 38.000 0.082 0.000 1.105 142 I HN 0.336 nan 8.210 nan 0.000 0.445 143 G N 1.352 110.199 108.800 0.079 0.000 2.164 143 G HA2 0.027 3.984 3.960 -0.006 0.000 0.212 143 G HA3 0.027 3.984 3.960 -0.006 0.000 0.212 143 G C 0.805 175.722 174.900 0.027 0.000 1.031 143 G CA 0.329 45.470 45.100 0.068 0.000 0.730 143 G HN 0.887 nan 8.290 nan 0.000 0.501 144 G N -0.798 107.984 108.800 -0.030 0.000 2.697 144 G HA2 -0.000 3.956 3.960 -0.006 0.000 0.240 144 G HA3 -0.000 3.956 3.960 -0.006 0.000 0.240 144 G C -0.696 173.966 174.900 -0.397 0.000 1.346 144 G CA 0.343 45.215 45.100 -0.381 0.000 0.887 144 G HN 0.642 nan 8.290 nan 0.000 0.569 145 P HA -0.042 nan 4.420 nan 0.000 0.216 145 P C 1.684 178.893 177.300 -0.152 0.000 1.150 145 P CA 1.971 64.838 63.100 -0.388 0.000 0.843 145 P CB -0.025 31.400 31.700 -0.459 0.000 0.787 146 E N -1.013 119.121 120.200 -0.109 0.000 2.077 146 E HA -0.114 4.232 4.350 -0.006 0.000 0.193 146 E C 2.291 178.898 176.600 0.011 0.000 0.989 146 E CA 1.302 57.686 56.400 -0.027 0.000 0.800 146 E CB -0.851 28.846 29.700 -0.006 0.000 0.746 146 E HN 0.258 nan 8.360 nan 0.000 0.452 147 G N 1.076 109.881 108.800 0.009 0.000 2.408 147 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.217 147 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.217 147 G C 1.535 176.489 174.900 0.090 0.000 1.150 147 G CA 0.870 46.001 45.100 0.050 0.000 0.776 147 G HN 0.109 nan 8.290 nan 0.000 0.542 148 M N 1.113 120.760 119.600 0.079 0.000 2.086 148 M HA -0.007 4.470 4.480 -0.006 0.000 0.261 148 M C 2.521 178.937 176.300 0.194 0.000 1.067 148 M CA 2.021 57.414 55.300 0.155 0.000 1.116 148 M CB -0.778 31.930 32.600 0.180 0.000 1.348 148 M HN 0.119 nan 8.290 nan 0.000 0.407 149 T N 0.384 115.057 114.554 0.198 0.000 2.746 149 T HA -0.131 4.216 4.350 -0.006 0.000 0.267 149 T C 1.832 176.588 174.700 0.093 0.000 1.039 149 T CA 1.536 63.768 62.100 0.221 0.000 1.142 149 T CB -0.187 68.771 68.868 0.149 0.000 0.866 149 T HN 0.424 nan 8.240 nan 0.000 0.444 150 K N 0.190 120.634 120.400 0.074 0.000 2.057 150 K HA -0.056 4.261 4.320 -0.006 0.000 0.207 150 K C 1.999 178.612 176.600 0.023 0.000 1.049 150 K CA 1.194 57.505 56.287 0.041 0.000 0.931 150 K CB -0.327 32.204 32.500 0.052 0.000 0.714 150 K HN 0.312 nan 8.250 nan 0.000 0.440 151 F N 1.623 121.536 119.950 -0.061 0.000 2.134 151 F HA -0.216 4.307 4.527 -0.006 0.000 0.299 151 F C 2.036 177.736 175.800 -0.167 0.000 1.097 151 F CA 1.350 59.294 58.000 -0.094 0.000 1.264 151 F CB -0.051 38.901 39.000 -0.080 0.000 1.001 151 F HN -0.077 nan 8.300 nan 0.000 0.479 152 M N 0.198 119.606 119.600 -0.320 0.000 2.159 152 M HA -0.133 4.344 4.480 -0.006 0.000 0.263 152 M C 2.174 178.242 176.300 -0.386 0.000 1.063 152 M CA 1.320 56.307 55.300 -0.521 0.000 1.110 152 M CB -1.233 30.974 32.600 -0.653 0.000 1.374 152 M HN 0.122 nan 8.290 nan 0.000 0.411 153 R N 0.375 120.739 120.500 -0.226 0.000 2.096 153 R HA -0.071 4.265 4.340 -0.006 0.000 0.235 153 R C 2.345 178.521 176.300 -0.206 0.000 1.127 153 R CA 1.790 57.792 56.100 -0.164 0.000 0.968 153 R CB -1.203 29.045 30.300 -0.087 0.000 0.861 153 R HN 0.572 nan 8.270 nan 0.000 0.440 154 S N 1.201 116.746 115.700 -0.259 0.000 2.447 154 S HA -0.088 4.379 4.470 -0.006 0.000 0.233 154 S C 1.916 176.331 174.600 -0.308 0.000 1.006 154 S CA 1.070 59.118 58.200 -0.252 0.000 0.957 154 S CB -0.506 62.556 63.200 -0.230 0.000 0.773 154 S HN 0.529 nan 8.310 nan 0.000 0.507 155 I N -2.805 117.505 120.570 -0.434 0.000 3.875 155 I HA 0.586 4.752 4.170 -0.006 0.000 0.329 155 I C 1.347 177.304 176.117 -0.267 0.000 1.295 155 I CA 0.147 61.220 61.300 -0.379 0.000 1.129 155 I CB -0.378 37.317 38.000 -0.509 0.000 1.008 155 I HN 0.370 nan 8.210 nan 0.000 0.413 156 G N 1.270 109.933 108.800 -0.229 0.000 2.176 156 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.232 156 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.232 156 G C -0.180 174.619 174.900 -0.167 0.000 0.986 156 G CA 0.151 45.149 45.100 -0.170 0.000 0.643 156 G HN 0.529 nan 8.290 nan 0.000 0.522 157 D N 0.944 121.220 120.400 -0.207 0.000 2.365 157 D HA 0.380 5.017 4.640 -0.006 0.000 0.237 157 D C 1.240 177.476 176.300 -0.108 0.000 1.190 157 D CA -0.277 53.617 54.000 -0.178 0.000 0.867 157 D CB 0.641 41.285 40.800 -0.260 0.000 1.050 157 D HN 0.332 nan 8.370 nan 0.000 0.491 158 E N 2.306 122.458 120.200 -0.079 0.000 2.447 158 E HA -0.019 4.328 4.350 -0.006 0.000 0.195 158 E C 0.402 176.986 176.600 -0.027 0.000 1.028 158 E CA 0.274 56.643 56.400 -0.052 0.000 0.876 158 E CB 0.708 30.375 29.700 -0.056 0.000 0.885 158 E HN 0.561 nan 8.360 nan 0.000 0.500 159 D N 0.137 120.526 120.400 -0.018 0.000 2.262 159 D HA -0.027 4.610 4.640 -0.006 0.000 0.212 159 D C 0.590 176.909 176.300 0.032 0.000 0.964 159 D CA -0.055 53.940 54.000 -0.009 0.000 0.875 159 D CB 0.037 40.819 40.800 -0.030 0.000 0.996 159 D HN 0.036 nan 8.370 nan 0.000 0.497 160 F N 3.204 123.099 119.950 -0.091 0.000 2.607 160 F HA 0.024 4.547 4.527 -0.006 0.000 0.374 160 F C 0.568 176.336 175.800 -0.053 0.000 1.104 160 F CA 0.014 57.975 58.000 -0.065 0.000 1.296 160 F CB 0.411 39.354 39.000 -0.095 0.000 1.085 160 F HN -0.165 nan 8.300 nan 0.000 0.584 161 R N 6.181 126.361 120.500 -0.534 0.000 2.508 161 R HA 0.579 4.915 4.340 -0.006 0.000 0.283 161 R C -2.509 173.449 176.300 -0.569 0.000 1.120 161 R CA -1.103 54.790 56.100 -0.346 0.000 0.958 161 R CB 0.986 31.187 30.300 -0.166 0.000 1.215 161 R HN 0.651 nan 8.270 nan 0.000 0.427 162 L N 3.129 124.119 121.223 -0.389 0.000 2.305 162 L HA 0.436 4.773 4.340 -0.006 0.000 0.284 162 L C -0.284 176.432 176.870 -0.257 0.000 1.013 162 L CA 0.135 54.740 54.840 -0.391 0.000 0.819 162 L CB 1.576 43.438 42.059 -0.328 0.000 1.227 162 L HN 0.811 nan 8.230 nan 0.000 0.417 163 D N 3.629 123.885 120.400 -0.239 0.000 2.454 163 D HA 0.166 4.803 4.640 -0.006 0.000 0.219 163 D C 0.301 176.511 176.300 -0.150 0.000 1.081 163 D CA 0.257 54.160 54.000 -0.161 0.000 0.867 163 D CB 1.015 41.751 40.800 -0.107 0.000 1.054 163 D HN 0.451 nan 8.370 nan 0.000 0.500 164 R N -0.472 119.924 120.500 -0.174 0.000 2.912 164 R HA 0.448 4.785 4.340 -0.006 0.000 0.262 164 R C -1.035 175.182 176.300 -0.139 0.000 1.057 164 R CA -0.814 55.244 56.100 -0.071 0.000 0.981 164 R CB 1.491 31.813 30.300 0.037 0.000 1.201 164 R HN -0.134 nan 8.270 nan 0.000 0.484 165 W N 0.341 121.638 121.300 -0.005 0.000 2.260 165 W HA 0.309 4.965 4.660 -0.006 0.000 0.366 165 W C 0.365 176.929 176.519 0.075 0.000 1.315 165 W CA -0.430 56.938 57.345 0.037 0.000 1.458 165 W CB 0.387 29.878 29.460 0.053 0.000 1.255 165 W HN 0.121 nan 8.180 nan 0.000 0.671 166 E N 1.064 121.511 120.200 0.412 0.000 2.354 166 E HA 0.115 4.461 4.350 -0.006 0.000 0.269 166 E C 0.088 176.840 176.600 0.253 0.000 1.036 166 E CA -0.113 56.475 56.400 0.315 0.000 0.876 166 E CB 1.087 30.986 29.700 0.331 0.000 1.009 166 E HN 0.302 nan 8.360 nan 0.000 0.416 167 L N 2.512 123.850 121.223 0.191 0.000 2.700 167 L HA 0.058 4.395 4.340 -0.006 0.000 0.234 167 L C 1.245 178.199 176.870 0.140 0.000 1.156 167 L CA 0.217 55.164 54.840 0.177 0.000 0.946 167 L CB -0.012 42.135 42.059 0.146 0.000 1.216 167 L HN 0.334 nan 8.230 nan 0.000 0.493 168 D N 0.596 121.080 120.400 0.140 0.000 2.218 168 D HA -0.142 4.494 4.640 -0.006 0.000 0.204 168 D C 2.049 178.406 176.300 0.095 0.000 0.976 168 D CA 1.246 55.311 54.000 0.109 0.000 0.853 168 D CB 0.133 41.003 40.800 0.117 0.000 0.939 168 D HN 0.391 nan 8.370 nan 0.000 0.481 169 L N -0.824 120.459 121.223 0.100 0.000 2.549 169 L HA 0.049 4.386 4.340 -0.006 0.000 0.229 169 L C 1.097 178.017 176.870 0.084 0.000 1.158 169 L CA 1.111 55.985 54.840 0.057 0.000 0.842 169 L CB -0.601 41.460 42.059 0.003 0.000 0.952 169 L HN -0.176 nan 8.230 nan 0.000 0.452 170 N N 0.268 119.036 118.700 0.113 0.000 2.383 170 N HA -0.033 4.703 4.740 -0.006 0.000 0.192 170 N C 1.516 177.101 175.510 0.125 0.000 1.141 170 N CA 0.996 54.122 53.050 0.127 0.000 0.851 170 N CB -0.024 38.543 38.487 0.133 0.000 0.976 170 N HN 0.676 nan 8.380 nan 0.000 0.465 171 T N -1.147 113.470 114.554 0.106 0.000 2.803 171 T HA -0.110 4.236 4.350 -0.006 0.000 0.269 171 T C 1.328 176.128 174.700 0.166 0.000 1.052 171 T CA 1.038 63.213 62.100 0.126 0.000 1.136 171 T CB -0.306 68.616 68.868 0.090 0.000 0.864 171 T HN 0.237 nan 8.240 nan 0.000 0.467 172 A N 0.843 123.724 122.820 0.102 0.000 2.748 172 A HA -0.140 4.176 4.320 -0.006 0.000 0.297 172 A C 0.389 177.864 177.584 -0.181 0.000 1.508 172 A CA 0.707 52.779 52.037 0.059 0.000 0.799 172 A CB -2.699 16.411 19.000 0.183 0.000 1.011 172 A HN 0.766 nan 8.150 nan 0.000 0.500 173 I N 0.336 120.777 120.570 -0.215 0.000 2.598 173 I HA 0.165 4.331 4.170 -0.006 0.000 0.284 173 I C -1.729 174.141 176.117 -0.411 0.000 1.140 173 I CA -1.693 59.346 61.300 -0.435 0.000 1.420 173 I CB 0.480 38.382 38.000 -0.164 0.000 1.387 173 I HN 0.119 nan 8.210 nan 0.000 0.553 174 P HA 0.042 nan 4.420 nan 0.000 0.264 174 P C 0.826 178.008 177.300 -0.196 0.000 1.193 174 P CA 0.699 63.611 63.100 -0.314 0.000 0.763 174 P CB 0.689 32.222 31.700 -0.278 0.000 0.810 175 G N 2.206 110.909 108.800 -0.161 0.000 2.253 175 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.251 175 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.251 175 G C 0.258 175.092 174.900 -0.109 0.000 0.998 175 G CA 0.036 45.062 45.100 -0.123 0.000 0.621 175 G HN 0.629 nan 8.290 nan 0.000 0.524 176 D N 1.047 121.378 120.400 -0.115 0.000 2.383 176 D HA 0.396 5.033 4.640 -0.006 0.000 0.252 176 D C 1.305 177.552 176.300 -0.089 0.000 1.166 176 D CA -0.066 53.880 54.000 -0.091 0.000 0.879 176 D CB 0.551 41.300 40.800 -0.086 0.000 1.164 176 D HN 0.487 nan 8.370 nan 0.000 0.462 177 E N 2.292 122.444 120.200 -0.080 0.000 2.474 177 E HA 0.040 4.387 4.350 -0.006 0.000 0.194 177 E C 0.230 176.777 176.600 -0.088 0.000 1.041 177 E CA -0.049 56.300 56.400 -0.084 0.000 0.874 177 E CB 0.472 30.126 29.700 -0.078 0.000 0.914 177 E HN 0.287 nan 8.360 nan 0.000 0.498 178 R N 1.965 122.418 120.500 -0.080 0.000 2.537 178 R HA -0.004 4.332 4.340 -0.006 0.000 0.280 178 R C -0.254 175.983 176.300 -0.106 0.000 1.058 178 R CA 0.173 56.219 56.100 -0.090 0.000 1.057 178 R CB 0.250 30.511 30.300 -0.065 0.000 0.973 178 R HN 0.078 nan 8.270 nan 0.000 0.438 179 D N 0.754 121.056 120.400 -0.163 0.000 2.689 179 D HA -0.161 4.476 4.640 -0.006 0.000 0.237 179 D C -0.213 175.997 176.300 -0.149 0.000 1.148 179 D CA 1.682 55.561 54.000 -0.203 0.000 0.656 179 D CB -0.931 39.787 40.800 -0.136 0.000 1.050 179 D HN 0.757 nan 8.370 nan 0.000 0.426 180 T N -4.123 110.321 114.554 -0.184 0.000 2.864 180 T HA 0.766 5.112 4.350 -0.006 0.000 0.289 180 T C -0.237 174.365 174.700 -0.163 0.000 1.082 180 T CA -0.430 61.607 62.100 -0.106 0.000 1.009 180 T CB 3.368 72.196 68.868 -0.067 0.000 1.234 180 T HN 0.096 nan 8.240 nan 0.000 0.526 181 S N -0.714 114.935 115.700 -0.085 0.000 2.703 181 S HA 0.765 5.232 4.470 -0.006 0.000 0.273 181 S C -1.227 173.329 174.600 -0.072 0.000 1.178 181 S CA -0.226 57.932 58.200 -0.070 0.000 0.838 181 S CB 1.121 64.325 63.200 0.007 0.000 1.178 181 S HN 1.469 nan 8.310 nan 0.000 0.494 182 T N 0.065 114.574 114.554 -0.076 0.000 2.918 182 T HA 0.634 4.981 4.350 -0.006 0.000 0.286 182 T C -2.454 172.156 174.700 -0.150 0.000 1.026 182 T CA -1.802 60.268 62.100 -0.051 0.000 1.031 182 T CB 1.295 70.148 68.868 -0.025 0.000 1.046 182 T HN 0.261 nan 8.240 nan 0.000 0.479 183 P HA -0.028 nan 4.420 nan 0.000 0.216 183 P C 1.599 178.884 177.300 -0.026 0.000 1.150 183 P CA 1.396 64.456 63.100 -0.067 0.000 0.837 183 P CB -0.162 31.577 31.700 0.065 0.000 0.786 184 A N -0.075 122.674 122.820 -0.118 0.000 1.898 184 A HA -0.079 4.238 4.320 -0.006 0.000 0.216 184 A C 2.305 179.691 177.584 -0.330 0.000 1.181 184 A CA 1.981 53.768 52.037 -0.417 0.000 0.620 184 A CB -1.574 17.202 19.000 -0.375 0.000 0.819 184 A HN 0.185 nan 8.150 nan 0.000 0.442 185 A N -0.604 122.106 122.820 -0.185 0.000 1.898 185 A HA 0.028 4.344 4.320 -0.006 0.000 0.216 185 A C 2.221 179.737 177.584 -0.112 0.000 1.181 185 A CA 1.712 53.663 52.037 -0.144 0.000 0.620 185 A CB -0.871 18.077 19.000 -0.088 0.000 0.819 185 A HN 0.360 nan 8.150 nan 0.000 0.442 186 V N -0.153 119.739 119.914 -0.037 0.000 2.343 186 V HA -0.244 3.873 4.120 -0.006 0.000 0.247 186 V C 3.059 179.186 176.094 0.054 0.000 1.051 186 V CA 1.939 64.297 62.300 0.097 0.000 1.036 186 V CB -1.177 30.772 31.823 0.210 0.000 0.654 186 V HN 0.613 nan 8.190 nan 0.000 0.451 187 A N 0.216 123.045 122.820 0.015 0.000 1.902 187 A HA -0.211 4.105 4.320 -0.006 0.000 0.217 187 A C 2.467 180.041 177.584 -0.016 0.000 1.181 187 A CA 2.612 54.676 52.037 0.045 0.000 0.623 187 A CB -0.714 18.375 19.000 0.147 0.000 0.818 187 A HN 0.530 nan 8.150 nan 0.000 0.443 188 K N -0.520 119.808 120.400 -0.120 0.000 2.057 188 K HA -0.068 4.249 4.320 -0.006 0.000 0.207 188 K C 2.256 178.800 176.600 -0.093 0.000 1.049 188 K CA 2.030 58.249 56.287 -0.115 0.000 0.931 188 K CB -1.260 31.139 32.500 -0.169 0.000 0.714 188 K HN 0.470 nan 8.250 nan 0.000 0.440 189 S N 0.375 115.992 115.700 -0.139 0.000 2.383 189 S HA -0.066 4.401 4.470 -0.006 0.000 0.227 189 S C 1.988 176.587 174.600 -0.001 0.000 1.026 189 S CA 1.172 59.249 58.200 -0.205 0.000 0.981 189 S CB -0.227 62.642 63.200 -0.552 0.000 0.818 189 S HN 0.448 nan 8.310 nan 0.000 0.472 190 L N 2.172 123.474 121.223 0.131 0.000 2.056 190 L HA 0.029 4.365 4.340 -0.006 0.000 0.207 190 L C 2.140 179.097 176.870 0.146 0.000 1.078 190 L CA 1.814 56.789 54.840 0.226 0.000 0.749 190 L CB -0.513 41.587 42.059 0.069 0.000 0.901 190 L HN 0.126 nan 8.230 nan 0.000 0.433 191 K N -1.394 119.048 120.400 0.070 0.000 2.057 191 K HA -0.156 4.160 4.320 -0.006 0.000 0.206 191 K C 1.859 178.489 176.600 0.050 0.000 1.050 191 K CA 1.845 58.161 56.287 0.048 0.000 0.935 191 K CB -0.175 32.342 32.500 0.029 0.000 0.715 191 K HN 0.379 nan 8.250 nan 0.000 0.439 192 T N 1.877 116.444 114.554 0.022 0.000 2.746 192 T HA -0.107 4.239 4.350 -0.006 0.000 0.267 192 T C 1.829 176.550 174.700 0.035 0.000 1.039 192 T CA 1.352 63.452 62.100 -0.000 0.000 1.142 192 T CB -0.076 68.755 68.868 -0.063 0.000 0.866 192 T HN 0.155 nan 8.240 nan 0.000 0.444 193 L N 0.348 121.622 121.223 0.085 0.000 2.068 193 L HA 0.092 4.429 4.340 -0.006 0.000 0.204 193 L C 2.962 179.970 176.870 0.229 0.000 1.076 193 L CA 1.100 56.014 54.840 0.123 0.000 0.753 193 L CB -0.504 41.645 42.059 0.150 0.000 0.910 193 L HN 0.212 nan 8.230 nan 0.000 0.439 194 A N -0.590 122.428 122.820 0.330 0.000 1.975 194 A HA 0.078 4.395 4.320 -0.006 0.000 0.215 194 A C 1.895 179.599 177.584 0.200 0.000 1.170 194 A CA 0.983 53.223 52.037 0.339 0.000 0.656 194 A CB -0.110 19.038 19.000 0.246 0.000 0.821 194 A HN 0.401 nan 8.150 nan 0.000 0.449 195 L N -1.826 119.475 121.223 0.131 0.000 2.966 195 L HA 0.308 4.645 4.340 -0.006 0.000 0.262 195 L C 1.393 178.302 176.870 0.065 0.000 1.165 195 L CA -0.030 54.867 54.840 0.094 0.000 0.978 195 L CB 0.465 42.559 42.059 0.060 0.000 1.337 195 L HN 0.359 nan 8.230 nan 0.000 0.563 196 G N -0.577 108.257 108.800 0.058 0.000 2.630 196 G HA2 0.056 4.012 3.960 -0.006 0.000 0.223 196 G HA3 0.056 4.012 3.960 -0.006 0.000 0.223 196 G C 0.059 174.975 174.900 0.027 0.000 1.434 196 G CA -0.312 44.806 45.100 0.031 0.000 1.057 196 G HN 0.126 nan 8.290 nan 0.000 0.570 197 N N -0.658 118.049 118.700 0.010 0.000 2.235 197 N HA 0.094 4.830 4.740 -0.006 0.000 0.231 197 N C 1.314 176.825 175.510 0.001 0.000 1.177 197 N CA -0.427 52.628 53.050 0.008 0.000 0.874 197 N CB 0.306 38.794 38.487 0.003 0.000 1.097 197 N HN 0.215 nan 8.380 nan 0.000 0.518 198 I N 0.923 121.491 120.570 -0.003 0.000 2.193 198 I HA -0.028 4.139 4.170 -0.006 0.000 0.240 198 I C 1.068 177.192 176.117 0.012 0.000 1.084 198 I CA 1.018 62.313 61.300 -0.008 0.000 1.365 198 I CB -0.510 37.475 38.000 -0.025 0.000 1.064 198 I HN 0.131 nan 8.210 nan 0.000 0.410 199 L N 0.480 121.713 121.223 0.016 0.000 2.357 199 L HA 0.209 4.546 4.340 -0.006 0.000 0.273 199 L C 0.785 177.667 176.870 0.020 0.000 1.080 199 L CA -0.197 54.651 54.840 0.013 0.000 0.803 199 L CB 1.287 43.342 42.059 -0.006 0.000 1.174 199 L HN 0.026 nan 8.230 nan 0.000 0.443 200 S N 0.467 116.181 115.700 0.023 0.000 2.608 200 S HA -0.028 4.439 4.470 -0.006 0.000 0.261 200 S C 1.124 175.746 174.600 0.037 0.000 1.314 200 S CA -0.455 57.765 58.200 0.033 0.000 0.992 200 S CB 1.084 64.311 63.200 0.045 0.000 0.935 200 S HN 0.737 nan 8.310 nan 0.000 0.564 201 E N 0.464 120.690 120.200 0.043 0.000 2.097 201 E HA -0.284 4.063 4.350 -0.006 0.000 0.196 201 E C 1.826 178.448 176.600 0.036 0.000 1.000 201 E CA 1.375 57.798 56.400 0.039 0.000 0.804 201 E CB -0.159 29.564 29.700 0.039 0.000 0.740 201 E HN 0.766 nan 8.360 nan 0.000 0.454 202 H N -0.057 118.996 119.070 -0.028 0.000 2.326 202 H HA -0.096 4.457 4.556 -0.005 0.000 0.301 202 H C 1.715 177.001 175.328 -0.070 0.000 1.081 202 H CA 1.772 57.793 56.048 -0.046 0.000 1.334 202 H CB 0.327 30.064 29.762 -0.043 0.000 1.385 202 H HN 0.138 nan 8.280 nan 0.000 0.504 203 E N 0.708 120.860 120.200 -0.080 0.000 2.150 203 E HA -0.081 4.266 4.350 -0.006 0.000 0.193 203 E C 2.374 178.882 176.600 -0.154 0.000 0.985 203 E CA 0.819 57.123 56.400 -0.160 0.000 0.814 203 E CB 0.039 29.704 29.700 -0.058 0.000 0.752 203 E HN 0.426 nan 8.360 nan 0.000 0.466 204 K N 0.216 120.581 120.400 -0.059 0.000 2.097 204 K HA -0.141 4.176 4.320 -0.006 0.000 0.205 204 K C 2.129 178.719 176.600 -0.016 0.000 1.050 204 K CA 1.224 57.530 56.287 0.032 0.000 0.938 204 K CB 0.002 32.540 32.500 0.063 0.000 0.718 204 K HN 0.134 nan 8.250 nan 0.000 0.442 205 E N 0.213 120.342 120.200 -0.119 0.000 2.077 205 E HA -0.167 4.179 4.350 -0.006 0.000 0.193 205 E C 1.487 177.935 176.600 -0.253 0.000 0.989 205 E CA 1.487 57.788 56.400 -0.166 0.000 0.800 205 E CB 0.147 29.734 29.700 -0.189 0.000 0.746 205 E HN 0.183 nan 8.360 nan 0.000 0.452 206 T N 0.132 114.443 114.554 -0.405 0.000 2.777 206 T HA -0.179 4.168 4.350 -0.006 0.000 0.266 206 T C 1.462 175.756 174.700 -0.677 0.000 1.040 206 T CA 1.286 63.016 62.100 -0.616 0.000 1.141 206 T CB -0.496 67.902 68.868 -0.782 0.000 0.868 206 T HN 0.296 nan 8.240 nan 0.000 0.444 207 Y N 2.088 122.068 120.300 -0.534 0.000 2.181 207 Y HA -0.134 4.414 4.550 -0.005 0.000 0.288 207 Y C 2.471 178.351 175.900 -0.033 0.000 1.146 207 Y CA 1.154 59.096 58.100 -0.264 0.000 1.164 207 Y CB -0.601 37.803 38.460 -0.093 0.000 0.982 207 Y HN 0.281 nan 8.280 nan 0.000 0.515 208 Q N -1.338 118.428 119.800 -0.056 0.000 2.119 208 Q HA -0.150 4.187 4.340 -0.006 0.000 0.201 208 Q C 2.103 178.085 176.000 -0.029 0.000 0.972 208 Q CA 2.030 57.830 55.803 -0.005 0.000 0.847 208 Q CB -0.247 28.537 28.738 0.078 0.000 0.903 208 Q HN 0.387 nan 8.270 nan 0.000 0.433 209 T N 0.021 114.526 114.554 -0.082 0.000 2.746 209 T HA -0.153 4.193 4.350 -0.006 0.000 0.267 209 T C 1.090 175.875 174.700 0.143 0.000 1.039 209 T CA 1.021 63.107 62.100 -0.023 0.000 1.142 209 T CB -0.201 68.630 68.868 -0.062 0.000 0.866 209 T HN 0.376 nan 8.240 nan 0.000 0.444 210 W N 1.409 122.693 121.300 -0.026 0.000 2.355 210 W HA 0.109 4.765 4.660 -0.006 0.000 0.309 210 W C 2.105 178.586 176.519 -0.064 0.000 1.206 210 W CA -0.001 57.333 57.345 -0.020 0.000 1.284 210 W CB -1.436 28.045 29.460 0.035 0.000 1.145 210 W HN 0.258 nan 8.180 nan 0.000 0.502 211 L N 0.235 121.525 121.223 0.112 0.000 2.046 211 L HA -0.232 4.105 4.340 -0.006 0.000 0.208 211 L C 2.437 179.333 176.870 0.042 0.000 1.077 211 L CA 1.502 56.345 54.840 0.004 0.000 0.747 211 L CB -0.793 41.208 42.059 -0.096 0.000 0.896 211 L HN -0.080 nan 8.230 nan 0.000 0.432 212 K N -0.268 120.178 120.400 0.076 0.000 2.209 212 K HA -0.089 4.228 4.320 -0.006 0.000 0.204 212 K C 1.779 178.397 176.600 0.031 0.000 1.048 212 K CA 1.174 57.502 56.287 0.069 0.000 0.940 212 K CB -0.313 32.206 32.500 0.033 0.000 0.729 212 K HN 0.390 nan 8.250 nan 0.000 0.451 213 G N 1.257 110.079 108.800 0.037 0.000 3.088 213 G HA2 -0.107 3.849 3.960 -0.006 0.000 0.212 213 G HA3 -0.107 3.849 3.960 -0.006 0.000 0.212 213 G C 0.185 175.047 174.900 -0.063 0.000 1.173 213 G CA -0.389 44.716 45.100 0.009 0.000 0.779 213 G HN 0.179 nan 8.290 nan 0.000 0.540 214 N N 0.845 119.499 118.700 -0.076 0.000 2.412 214 N HA 0.075 4.811 4.740 -0.006 0.000 0.254 214 N C 1.607 177.001 175.510 -0.194 0.000 1.232 214 N CA 0.978 53.935 53.050 -0.155 0.000 0.880 214 N CB 1.007 39.413 38.487 -0.135 0.000 1.076 214 N HN 0.034 nan 8.380 nan 0.000 0.458 215 T N -1.995 112.371 114.554 -0.313 0.000 3.069 215 T HA 0.027 4.374 4.350 -0.006 0.000 0.252 215 T C 1.106 175.684 174.700 -0.202 0.000 1.053 215 T CA 0.575 62.499 62.100 -0.293 0.000 0.964 215 T CB -0.422 68.140 68.868 -0.510 0.000 1.005 215 T HN 0.544 nan 8.240 nan 0.000 0.532 216 T N -2.197 112.245 114.554 -0.186 0.000 3.092 216 T HA 0.415 4.762 4.350 -0.006 0.000 0.258 216 T C 1.514 176.140 174.700 -0.124 0.000 1.031 216 T CA 0.165 62.185 62.100 -0.134 0.000 0.925 216 T CB 0.145 68.935 68.868 -0.130 0.000 1.036 216 T HN 0.341 nan 8.240 nan 0.000 0.544 217 G N 0.180 108.907 108.800 -0.121 0.000 3.690 217 G HA2 0.534 4.491 3.960 -0.006 0.000 0.283 217 G HA3 0.534 4.491 3.960 -0.006 0.000 0.283 217 G C 1.276 176.127 174.900 -0.083 0.000 1.057 217 G CA 0.183 45.215 45.100 -0.114 0.000 0.821 217 G HN 0.521 nan 8.290 nan 0.000 0.526 218 A N 0.896 123.676 122.820 -0.067 0.000 1.940 218 A HA 0.192 4.509 4.320 -0.006 0.000 0.219 218 A C 2.478 180.034 177.584 -0.048 0.000 1.176 218 A CA 2.111 54.118 52.037 -0.049 0.000 0.631 218 A CB -0.257 18.719 19.000 -0.039 0.000 0.814 218 A HN 0.801 nan 8.150 nan 0.000 0.446 219 A N -1.540 121.249 122.820 -0.051 0.000 2.275 219 A HA 0.296 4.613 4.320 -0.006 0.000 0.212 219 A C 1.760 179.307 177.584 -0.062 0.000 1.201 219 A CA 0.216 52.225 52.037 -0.046 0.000 0.843 219 A CB -0.046 18.938 19.000 -0.027 0.000 0.873 219 A HN 0.551 nan 8.150 nan 0.000 0.492 220 R N -0.951 119.502 120.500 -0.079 0.000 1.996 220 R HA 0.445 4.781 4.340 -0.006 0.000 0.120 220 R C 1.321 177.572 176.300 -0.082 0.000 1.829 220 R CA -0.167 55.876 56.100 -0.095 0.000 1.637 220 R CB -0.421 29.801 30.300 -0.130 0.000 1.313 220 R HN 0.227 nan 8.270 nan 0.000 0.487 221 I N 1.626 122.148 120.570 -0.080 0.000 2.264 221 I HA -0.262 3.905 4.170 -0.006 0.000 0.248 221 I C 2.438 178.534 176.117 -0.035 0.000 1.111 221 I CA 1.416 62.685 61.300 -0.052 0.000 1.382 221 I CB -0.298 37.682 38.000 -0.034 0.000 1.060 221 I HN 0.271 nan 8.210 nan 0.000 0.418 222 R N 0.695 121.174 120.500 -0.035 0.000 2.152 222 R HA -0.109 4.228 4.340 -0.006 0.000 0.232 222 R C 2.217 178.493 176.300 -0.040 0.000 1.117 222 R CA 1.316 57.405 56.100 -0.019 0.000 0.981 222 R CB -0.349 29.938 30.300 -0.021 0.000 0.870 222 R HN 0.366 nan 8.270 nan 0.000 0.451 223 A N 0.614 123.401 122.820 -0.055 0.000 2.208 223 A HA -0.047 4.270 4.320 -0.006 0.000 0.209 223 A C 1.921 179.453 177.584 -0.088 0.000 1.161 223 A CA 1.048 53.045 52.037 -0.066 0.000 0.782 223 A CB -0.046 18.917 19.000 -0.060 0.000 0.816 223 A HN 0.350 nan 8.150 nan 0.000 0.477 224 S N -0.774 114.871 115.700 -0.092 0.000 2.535 224 S HA 0.283 4.749 4.470 -0.006 0.000 0.214 224 S C 0.523 175.014 174.600 -0.182 0.000 0.980 224 S CA 0.332 58.461 58.200 -0.119 0.000 0.907 224 S CB -0.847 62.294 63.200 -0.097 0.000 0.790 224 S HN 0.834 nan 8.310 nan 0.000 0.510 225 V N -1.820 117.976 119.914 -0.196 0.000 2.919 225 V HA 0.732 4.849 4.120 -0.006 0.000 0.316 225 V C -3.062 172.763 176.094 -0.449 0.000 1.077 225 V CA -2.822 59.245 62.300 -0.389 0.000 0.977 225 V CB 0.350 32.072 31.823 -0.168 0.000 1.039 225 V HN -0.066 nan 8.190 nan 0.000 0.441 226 P HA 0.151 nan 4.420 nan 0.000 0.268 226 P C 1.044 178.186 177.300 -0.264 0.000 1.208 226 P CA 0.320 63.085 63.100 -0.558 0.000 0.777 226 P CB 0.718 31.924 31.700 -0.822 0.000 0.875 227 S N 1.206 116.828 115.700 -0.130 0.000 2.400 227 S HA -0.172 4.294 4.470 -0.006 0.000 0.232 227 S C 1.193 175.821 174.600 0.047 0.000 1.025 227 S CA 1.816 59.997 58.200 -0.032 0.000 0.993 227 S CB -0.765 62.419 63.200 -0.027 0.000 0.808 227 S HN 0.634 nan 8.310 nan 0.000 0.478 228 D N -1.143 119.316 120.400 0.097 0.000 2.339 228 D HA 0.031 4.668 4.640 -0.006 0.000 0.217 228 D C -0.193 176.312 176.300 0.342 0.000 1.050 228 D CA -0.236 53.875 54.000 0.185 0.000 0.856 228 D CB -0.501 40.398 40.800 0.164 0.000 0.922 228 D HN 0.343 nan 8.370 nan 0.000 0.518 229 W N 0.798 122.118 121.300 0.032 0.000 2.313 229 W HA 0.465 5.124 4.660 -0.001 0.000 0.328 229 W C 0.001 176.568 176.519 0.079 0.000 1.197 229 W CA -1.259 56.121 57.345 0.059 0.000 1.235 229 W CB 0.948 30.435 29.460 0.045 0.000 1.158 229 W HN -0.359 nan 8.180 nan 0.000 0.578 230 V N 3.954 124.061 119.914 0.322 0.000 2.427 230 V HA 0.519 4.636 4.120 -0.006 0.000 0.286 230 V C -0.215 176.102 176.094 0.372 0.000 1.034 230 V CA -1.015 61.451 62.300 0.277 0.000 0.893 230 V CB 1.233 33.168 31.823 0.187 0.000 0.982 230 V HN 0.241 nan 8.190 nan 0.000 0.452 231 V N 2.997 123.077 119.914 0.275 0.000 2.604 231 V HA 0.838 4.954 4.120 -0.006 0.000 0.305 231 V C 0.422 176.646 176.094 0.215 0.000 1.043 231 V CA -0.423 62.015 62.300 0.230 0.000 0.888 231 V CB 2.036 33.936 31.823 0.128 0.000 0.995 231 V HN 0.980 nan 8.190 nan 0.000 0.429 232 G N 3.114 112.038 108.800 0.205 0.000 2.557 232 G HA2 0.727 4.683 3.960 -0.006 0.000 0.310 232 G HA3 0.727 4.683 3.960 -0.006 0.000 0.310 232 G C -1.333 173.586 174.900 0.031 0.000 1.328 232 G CA -0.287 44.905 45.100 0.153 0.000 0.945 232 G HN 0.763 nan 8.290 nan 0.000 0.494 233 D N 0.512 120.892 120.400 -0.032 0.000 2.626 233 D HA 0.645 5.282 4.640 -0.006 0.000 0.278 233 D C -1.294 174.860 176.300 -0.242 0.000 1.211 233 D CA -0.928 53.001 54.000 -0.118 0.000 0.903 233 D CB 2.499 43.224 40.800 -0.125 0.000 1.408 233 D HN 0.279 nan 8.370 nan 0.000 0.454 234 K N 0.387 120.488 120.400 -0.498 0.000 2.565 234 K HA 0.399 4.716 4.320 -0.006 0.000 0.249 234 K C -0.930 175.290 176.600 -0.633 0.000 0.958 234 K CA -0.317 55.623 56.287 -0.578 0.000 0.806 234 K CB 1.452 33.532 32.500 -0.701 0.000 1.194 234 K HN 0.615 nan 8.250 nan 0.000 0.434 235 T N -0.146 114.173 114.554 -0.390 0.000 2.881 235 T HA 0.839 5.186 4.350 -0.006 0.000 0.278 235 T C 0.283 174.825 174.700 -0.264 0.000 0.982 235 T CA -0.693 61.211 62.100 -0.327 0.000 0.989 235 T CB 1.589 70.311 68.868 -0.245 0.000 1.058 235 T HN 0.588 nan 8.240 nan 0.000 0.529 236 G N -0.197 108.467 108.800 -0.228 0.000 2.741 236 G HA2 0.534 4.491 3.960 -0.006 0.000 0.293 236 G HA3 0.534 4.491 3.960 -0.006 0.000 0.293 236 G C -1.240 173.587 174.900 -0.122 0.000 1.457 236 G CA -0.798 44.230 45.100 -0.120 0.000 1.098 236 G HN 0.750 nan 8.290 nan 0.000 0.536 237 S N 1.050 116.715 115.700 -0.058 0.000 2.775 237 S HA 0.223 4.689 4.470 -0.006 0.000 0.277 237 S C 0.580 175.226 174.600 0.076 0.000 1.156 237 S CA -0.511 57.665 58.200 -0.040 0.000 1.081 237 S CB 1.118 64.262 63.200 -0.094 0.000 1.054 237 S HN 0.702 nan 8.310 nan 0.000 0.482 238 c N 1.547 120.222 118.600 0.124 0.000 2.450 238 c HA 0.213 4.780 4.570 -0.006 0.000 0.279 238 c C 2.101 176.279 174.090 0.146 0.000 1.335 238 c CA 0.985 57.404 56.329 0.150 0.000 1.749 238 c CB -1.340 41.276 42.510 0.176 0.000 1.963 238 c HN 1.225 nan 8.230 nan 0.000 0.501 239 G N -0.123 108.777 108.800 0.167 0.000 2.143 239 G HA2 0.107 4.064 3.960 -0.006 0.000 0.248 239 G HA3 0.107 4.064 3.960 -0.006 0.000 0.248 239 G C -0.116 174.836 174.900 0.088 0.000 0.991 239 G CA 0.388 45.563 45.100 0.126 0.000 0.689 239 G HN 1.258 nan 8.290 nan 0.000 0.522 240 A N -1.613 121.285 122.820 0.130 0.000 2.574 240 A HA 0.751 5.067 4.320 -0.006 0.000 0.297 240 A C 0.267 177.982 177.584 0.218 0.000 1.062 240 A CA 0.184 52.283 52.037 0.102 0.000 0.686 240 A CB 0.489 19.590 19.000 0.169 0.000 1.285 240 A HN 1.469 nan 8.150 nan 0.000 0.403 241 Y N 0.242 120.578 120.300 0.060 0.000 3.721 241 Y HA -0.231 4.316 4.550 -0.006 0.000 0.218 241 Y C 1.684 177.641 175.900 0.094 0.000 1.188 241 Y CA 1.782 59.919 58.100 0.060 0.000 1.607 241 Y CB -1.472 37.025 38.460 0.061 0.000 1.496 241 Y HN 2.427 nan 8.280 nan 0.000 0.626 242 G N 0.023 108.933 108.800 0.183 0.000 2.361 242 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.294 242 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.294 242 G C 0.173 175.271 174.900 0.331 0.000 1.004 242 G CA 0.685 45.924 45.100 0.231 0.000 0.870 242 G HN 0.563 nan 8.290 nan 0.000 0.510 243 T N 0.571 115.307 114.554 0.303 0.000 2.729 243 T HA 0.667 5.014 4.350 -0.006 0.000 0.296 243 T C 0.432 175.248 174.700 0.194 0.000 0.928 243 T CA 0.608 62.877 62.100 0.282 0.000 1.045 243 T CB 1.575 70.606 68.868 0.272 0.000 0.902 243 T HN 1.478 nan 8.240 nan 0.000 0.500 244 A N 4.286 127.176 122.820 0.117 0.000 2.606 244 A HA 0.866 5.182 4.320 -0.006 0.000 0.293 244 A C -0.795 176.692 177.584 -0.162 0.000 1.082 244 A CA -1.172 50.818 52.037 -0.080 0.000 0.685 244 A CB 1.644 20.487 19.000 -0.262 0.000 1.284 244 A HN 0.874 nan 8.150 nan 0.000 0.408 245 N N 0.021 118.540 118.700 -0.301 0.000 3.106 245 N HA 0.740 5.477 4.740 -0.006 0.000 0.253 245 N C -1.802 173.437 175.510 -0.452 0.000 1.506 245 N CA -0.507 52.234 53.050 -0.516 0.000 0.876 245 N CB 1.531 39.369 38.487 -1.082 0.000 1.452 245 N HN 0.548 nan 8.380 nan 0.000 0.542 246 D N -2.296 117.818 120.400 -0.477 0.000 2.747 246 D HA 0.363 5.000 4.640 -0.006 0.000 0.218 246 D C -2.005 174.196 176.300 -0.165 0.000 1.230 246 D CA -0.359 53.436 54.000 -0.341 0.000 0.774 246 D CB 0.966 41.621 40.800 -0.242 0.000 1.667 246 D HN 0.575 nan 8.370 nan 0.000 0.499 247 Y N 0.652 120.896 120.300 -0.092 0.000 2.512 247 Y HA 0.964 5.512 4.550 -0.004 0.000 0.348 247 Y C -1.217 174.664 175.900 -0.033 0.000 0.990 247 Y CA -1.259 56.841 58.100 -0.000 0.000 1.033 247 Y CB 1.345 39.869 38.460 0.107 0.000 1.259 247 Y HN 0.543 nan 8.280 nan 0.000 0.461 248 A N 1.319 124.282 122.820 0.239 0.000 2.612 248 A HA 0.745 5.061 4.320 -0.006 0.000 0.293 248 A C -2.150 175.436 177.584 0.003 0.000 1.075 248 A CA -0.848 51.250 52.037 0.101 0.000 0.680 248 A CB 1.383 20.395 19.000 0.021 0.000 1.279 248 A HN 0.788 nan 8.150 nan 0.000 0.411 249 V N 1.124 120.960 119.914 -0.130 0.000 2.370 249 V HA 0.536 4.652 4.120 -0.006 0.000 0.283 249 V C -0.461 175.326 176.094 -0.511 0.000 1.023 249 V CA -0.457 61.592 62.300 -0.419 0.000 0.857 249 V CB 1.289 32.712 31.823 -0.668 0.000 0.985 249 V HN 0.665 nan 8.190 nan 0.000 0.443 250 V N 4.180 123.817 119.914 -0.462 0.000 2.448 250 V HA 0.428 4.544 4.120 -0.006 0.000 0.295 250 V C -0.717 175.158 176.094 -0.365 0.000 1.025 250 V CA -0.654 61.507 62.300 -0.232 0.000 0.859 250 V CB 2.058 33.876 31.823 -0.008 0.000 0.988 250 V HN 0.838 nan 8.190 nan 0.000 0.431 251 W N 5.809 127.063 121.300 -0.077 0.000 2.298 251 W HA 0.373 5.028 4.660 -0.008 0.000 0.327 251 W C -2.546 173.771 176.519 -0.336 0.000 0.988 251 W CA -2.090 55.155 57.345 -0.167 0.000 1.448 251 W CB 1.458 30.858 29.460 -0.100 0.000 1.243 251 W HN 0.397 nan 8.180 nan 0.000 0.388 252 P HA 0.034 nan 4.420 nan 0.000 0.274 252 P C 0.433 177.358 177.300 -0.625 0.000 1.237 252 P CA -0.105 62.210 63.100 -1.308 0.000 0.793 252 P CB 0.962 31.691 31.700 -1.617 0.000 0.977 256 R N 0.445 120.881 120.500 -0.107 0.000 2.739 256 R HA 0.723 5.060 4.340 -0.006 0.000 0.271 256 R C -0.954 175.293 176.300 -0.089 0.000 1.010 256 R CA -0.774 55.256 56.100 -0.118 0.000 0.897 256 R CB 1.503 31.679 30.300 -0.206 0.000 1.236 256 R HN 0.092 nan 8.270 nan 0.000 0.466 257 A N 2.779 125.555 122.820 -0.072 0.000 2.425 257 A HA 0.347 4.664 4.320 -0.006 0.000 0.242 257 A C -2.030 175.486 177.584 -0.113 0.000 1.077 257 A CA -0.957 51.053 52.037 -0.046 0.000 0.781 257 A CB -0.348 18.628 19.000 -0.039 0.000 1.020 257 A HN 0.387 nan 8.150 nan 0.000 0.494 258 P HA 0.240 nan 4.420 nan 0.000 0.269 258 P C -0.856 176.279 177.300 -0.276 0.000 1.215 258 P CA 0.285 63.169 63.100 -0.360 0.000 0.780 258 P CB 0.480 31.798 31.700 -0.636 0.000 0.898 259 L N 1.814 122.858 121.223 -0.298 0.000 2.330 259 L HA 0.554 4.891 4.340 -0.006 0.000 0.271 259 L C 0.249 177.022 176.870 -0.162 0.000 1.013 259 L CA -1.171 53.567 54.840 -0.170 0.000 0.816 259 L CB 1.447 43.440 42.059 -0.110 0.000 1.287 259 L HN 0.192 nan 8.230 nan 0.000 0.435 260 I N 3.269 123.802 120.570 -0.062 0.000 2.389 260 I HA 0.480 4.647 4.170 -0.006 0.000 0.288 260 I C -0.308 175.851 176.117 0.069 0.000 0.999 260 I CA -0.259 61.040 61.300 -0.001 0.000 1.129 260 I CB 1.709 39.742 38.000 0.056 0.000 1.288 260 I HN 0.455 nan 8.210 nan 0.000 0.444 261 I N 4.296 124.919 120.570 0.087 0.000 2.545 261 I HA 0.394 4.561 4.170 -0.006 0.000 0.292 261 I C -0.066 176.168 176.117 0.195 0.000 1.040 261 I CA -0.521 60.852 61.300 0.122 0.000 1.068 261 I CB 2.299 40.342 38.000 0.072 0.000 1.251 261 I HN 0.472 nan 8.210 nan 0.000 0.424 262 S N 5.415 121.261 115.700 0.244 0.000 2.733 262 S HA 0.705 5.171 4.470 -0.006 0.000 0.294 262 S C -1.178 173.588 174.600 0.277 0.000 1.149 262 S CA -0.429 57.969 58.200 0.329 0.000 1.034 262 S CB 1.204 64.635 63.200 0.384 0.000 1.015 262 S HN 0.332 nan 8.310 nan 0.000 0.486 263 V N 6.189 126.204 119.914 0.168 0.000 2.483 263 V HA 0.550 4.667 4.120 -0.006 0.000 0.297 263 V C -1.546 174.454 176.094 -0.157 0.000 1.027 263 V CA -0.577 61.748 62.300 0.040 0.000 0.855 263 V CB 1.173 32.969 31.823 -0.045 0.000 0.995 263 V HN 0.869 nan 8.190 nan 0.000 0.424 264 Y N 2.314 122.450 120.300 -0.273 0.000 2.409 264 Y HA 0.757 5.305 4.550 -0.004 0.000 0.343 264 Y C 0.534 176.167 175.900 -0.445 0.000 0.973 264 Y CA -0.667 57.197 58.100 -0.393 0.000 1.064 264 Y CB 2.561 40.641 38.460 -0.634 0.000 1.207 264 Y HN 0.744 nan 8.280 nan 0.000 0.452 265 T N -1.146 113.415 114.554 0.011 0.000 2.896 265 T HA 0.829 5.175 4.350 -0.006 0.000 0.297 265 T C -0.722 174.271 174.700 0.488 0.000 1.108 265 T CA -0.775 61.484 62.100 0.265 0.000 1.004 265 T CB 2.204 71.136 68.868 0.107 0.000 1.159 265 T HN 0.633 nan 8.240 nan 0.000 0.499 266 T N 0.219 115.136 114.554 0.606 0.000 2.786 266 T HA 0.607 4.954 4.350 -0.006 0.000 0.316 266 T C -1.890 173.003 174.700 0.320 0.000 1.503 266 T CA -0.794 61.572 62.100 0.443 0.000 1.019 266 T CB 1.605 70.693 68.868 0.366 0.000 1.415 266 T HN 0.880 nan 8.240 nan 0.000 0.496 267 K N 1.191 121.712 120.400 0.201 0.000 2.433 267 K HA 0.468 4.785 4.320 -0.006 0.000 0.252 267 K C 0.425 177.117 176.600 0.153 0.000 1.015 267 K CA -0.977 55.346 56.287 0.060 0.000 0.860 267 K CB 1.410 33.863 32.500 -0.080 0.000 1.359 267 K HN 0.551 nan 8.250 nan 0.000 0.452 268 N N 0.408 119.170 118.700 0.102 0.000 2.373 268 N HA -0.025 4.711 4.740 -0.006 0.000 0.181 268 N C -0.713 174.949 175.510 0.252 0.000 1.082 268 N CA 0.272 53.419 53.050 0.162 0.000 0.885 268 N CB 0.457 38.983 38.487 0.066 0.000 0.977 268 N HN 0.331 nan 8.380 nan 0.000 0.462 269 E N 1.077 121.359 120.200 0.136 0.000 2.167 269 E HA 0.071 4.418 4.350 -0.006 0.000 0.284 269 E C 0.397 176.866 176.600 -0.218 0.000 1.016 269 E CA -0.229 56.172 56.400 0.001 0.000 0.817 269 E CB 1.667 31.340 29.700 -0.045 0.000 1.080 269 E HN 0.104 nan 8.360 nan 0.000 0.397 270 K N 2.568 122.649 120.400 -0.531 0.000 2.103 270 K HA -0.208 4.109 4.320 -0.006 0.000 0.207 270 K C 0.682 176.948 176.600 -0.558 0.000 1.048 270 K CA 1.524 57.124 56.287 -1.145 0.000 0.930 270 K CB 0.263 32.310 32.500 -0.755 0.000 0.716 270 K HN 0.326 nan 8.250 nan 0.000 0.444 271 E N 0.119 120.144 120.200 -0.292 0.000 2.479 271 E HA 0.137 4.483 4.350 -0.006 0.000 0.193 271 E C -0.146 176.383 176.600 -0.118 0.000 1.049 271 E CA 0.174 56.471 56.400 -0.171 0.000 0.870 271 E CB 0.578 30.207 29.700 -0.119 0.000 0.944 271 E HN 0.322 nan 8.360 nan 0.000 0.492 272 A N 1.290 124.043 122.820 -0.111 0.000 2.511 272 A HA 0.452 4.769 4.320 -0.006 0.000 0.242 272 A C 0.617 178.183 177.584 -0.031 0.000 1.069 272 A CA 0.246 52.248 52.037 -0.059 0.000 0.763 272 A CB -0.115 18.855 19.000 -0.049 0.000 1.001 272 A HN 0.214 nan 8.150 nan 0.000 0.498 273 K N 2.535 122.916 120.400 -0.033 0.000 2.118 273 K HA 0.508 4.824 4.320 -0.006 0.000 0.264 273 K C 0.385 176.999 176.600 0.023 0.000 1.000 273 K CA 0.062 56.307 56.287 -0.070 0.000 0.929 273 K CB 0.115 32.539 32.500 -0.127 0.000 1.021 273 K HN 1.070 nan 8.250 nan 0.000 0.463 274 H N -0.370 118.761 119.070 0.103 0.000 2.603 274 H HA 0.358 4.909 4.556 -0.007 0.000 0.370 274 H C -1.006 174.407 175.328 0.141 0.000 1.225 274 H CA -0.399 55.741 56.048 0.152 0.000 1.410 274 H CB 1.117 30.944 29.762 0.107 0.000 1.495 274 H HN 0.589 nan 8.280 nan 0.000 0.602 275 E N 2.137 122.563 120.200 0.376 0.000 2.207 275 E HA 0.074 4.420 4.350 -0.006 0.000 0.250 275 E C -0.213 176.450 176.600 0.105 0.000 0.890 275 E CA -0.585 55.950 56.400 0.224 0.000 0.749 275 E CB 1.405 31.244 29.700 0.231 0.000 1.193 275 E HN 0.625 nan 8.360 nan 0.000 0.423 276 D N 1.956 122.433 120.400 0.129 0.000 2.149 276 D HA -0.160 4.477 4.640 -0.006 0.000 0.198 276 D C 1.330 177.609 176.300 -0.034 0.000 0.990 276 D CA 1.276 55.288 54.000 0.019 0.000 0.839 276 D CB 0.343 41.163 40.800 0.033 0.000 0.948 276 D HN 0.309 nan 8.370 nan 0.000 0.460 277 K N 0.322 120.712 120.400 -0.017 0.000 2.147 277 K HA -0.056 4.261 4.320 -0.006 0.000 0.205 277 K C 2.132 178.684 176.600 -0.080 0.000 1.049 277 K CA 0.429 56.692 56.287 -0.040 0.000 0.936 277 K CB 0.073 32.563 32.500 -0.016 0.000 0.722 277 K HN 0.034 nan 8.250 nan 0.000 0.446 278 V N 1.655 121.497 119.914 -0.120 0.000 2.453 278 V HA -0.204 3.912 4.120 -0.006 0.000 0.247 278 V C 2.113 178.071 176.094 -0.227 0.000 1.048 278 V CA 1.452 63.614 62.300 -0.229 0.000 1.049 278 V CB -0.323 31.196 31.823 -0.508 0.000 0.672 278 V HN 0.259 nan 8.190 nan 0.000 0.457 279 I N 0.449 120.898 120.570 -0.200 0.000 2.252 279 I HA -0.206 3.961 4.170 -0.006 0.000 0.245 279 I C 2.655 178.697 176.117 -0.126 0.000 1.102 279 I CA 1.428 62.626 61.300 -0.169 0.000 1.385 279 I CB -0.548 37.352 38.000 -0.166 0.000 1.064 279 I HN 0.282 nan 8.210 nan 0.000 0.414 280 A N 0.355 123.109 122.820 -0.109 0.000 1.902 280 A HA -0.251 4.066 4.320 -0.006 0.000 0.217 280 A C 2.212 179.738 177.584 -0.096 0.000 1.181 280 A CA 1.966 53.947 52.037 -0.093 0.000 0.623 280 A CB -0.493 18.459 19.000 -0.080 0.000 0.818 280 A HN 0.381 nan 8.150 nan 0.000 0.443 281 E N 0.192 120.332 120.200 -0.100 0.000 2.106 281 E HA -0.008 4.339 4.350 -0.006 0.000 0.192 281 E C 1.990 178.525 176.600 -0.108 0.000 0.984 281 E CA 1.398 57.739 56.400 -0.099 0.000 0.806 281 E CB -0.438 29.209 29.700 -0.089 0.000 0.750 281 E HN 0.460 nan 8.360 nan 0.000 0.458 282 A N -0.154 122.601 122.820 -0.107 0.000 1.933 282 A HA -0.160 4.157 4.320 -0.006 0.000 0.218 282 A C 2.402 179.936 177.584 -0.083 0.000 1.175 282 A CA 1.881 53.866 52.037 -0.086 0.000 0.628 282 A CB -0.903 18.056 19.000 -0.068 0.000 0.814 282 A HN 0.317 nan 8.150 nan 0.000 0.444 283 S N -0.840 114.812 115.700 -0.080 0.000 2.368 283 S HA -0.164 4.303 4.470 -0.006 0.000 0.224 283 S C 2.225 176.764 174.600 -0.102 0.000 1.029 283 S CA 1.320 59.480 58.200 -0.068 0.000 0.988 283 S CB -0.375 62.793 63.200 -0.054 0.000 0.838 283 S HN 0.613 nan 8.310 nan 0.000 0.462 284 R N 0.342 120.773 120.500 -0.116 0.000 2.081 284 R HA -0.031 4.306 4.340 -0.006 0.000 0.235 284 R C 2.238 178.434 176.300 -0.174 0.000 1.131 284 R CA 1.812 57.832 56.100 -0.134 0.000 0.960 284 R CB -0.469 29.755 30.300 -0.127 0.000 0.856 284 R HN 0.502 nan 8.270 nan 0.000 0.436 285 I N 0.616 121.062 120.570 -0.206 0.000 2.226 285 I HA -0.263 3.904 4.170 -0.006 0.000 0.245 285 I C 2.601 178.400 176.117 -0.531 0.000 1.100 285 I CA 1.319 62.436 61.300 -0.305 0.000 1.374 285 I CB -0.414 37.423 38.000 -0.272 0.000 1.057 285 I HN 0.286 nan 8.210 nan 0.000 0.413 286 A N 1.136 123.643 122.820 -0.522 0.000 1.877 286 A HA -0.182 4.135 4.320 -0.006 0.000 0.216 286 A C 2.295 179.665 177.584 -0.357 0.000 1.186 286 A CA 1.577 53.230 52.037 -0.641 0.000 0.620 286 A CB -0.865 18.021 19.000 -0.189 0.000 0.822 286 A HN 0.384 nan 8.150 nan 0.000 0.443 287 I N -0.118 120.342 120.570 -0.183 0.000 2.286 287 I HA -0.217 3.949 4.170 -0.006 0.000 0.248 287 I C 1.276 177.350 176.117 -0.071 0.000 1.115 287 I CA 1.431 62.694 61.300 -0.061 0.000 1.392 287 I CB -0.374 37.639 38.000 0.023 0.000 1.065 287 I HN 0.223 nan 8.210 nan 0.000 0.418 288 D N 0.511 120.829 120.400 -0.136 0.000 2.355 288 D HA -0.024 4.612 4.640 -0.006 0.000 0.218 288 D C 0.723 176.947 176.300 -0.127 0.000 1.004 288 D CA 0.686 54.620 54.000 -0.110 0.000 0.880 288 D CB -0.124 40.605 40.800 -0.118 0.000 0.911 288 D HN 0.342 nan 8.370 nan 0.000 0.528 289 N N 0.393 118.965 118.700 -0.213 0.000 2.433 289 N HA 0.120 4.856 4.740 -0.006 0.000 0.270 289 N C -0.302 175.188 175.510 -0.032 0.000 1.354 289 N CA -0.100 52.852 53.050 -0.163 0.000 0.889 289 N CB 1.366 39.677 38.487 -0.294 0.000 1.285 289 N HN 0.122 nan 8.380 nan 0.000 0.503 290 L N 1.542 122.754 121.223 -0.018 0.000 2.418 290 L HA 0.280 4.617 4.340 -0.006 0.000 0.274 290 L C 0.857 177.757 176.870 0.050 0.000 1.135 290 L CA 0.312 55.176 54.840 0.039 0.000 0.870 290 L CB 0.232 42.297 42.059 0.010 0.000 1.154 290 L HN 0.155 nan 8.230 nan 0.000 0.462 291 K N 0.000 120.443 120.400 0.072 0.000 2.780 291 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 291 K CA 0.000 56.319 56.287 0.054 0.000 0.838 291 K CB 0.000 32.541 32.500 0.069 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543