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 3dty_1_A DATA FIRST_RESID 6 DATA SEQUENCE RRIPQPIRWA XVGGGSQSQI GYIHRCAALR DNTFVLVAGA FDIDPIRGSA DATA SEQUENCE FGEQLGVDSE RCYADYLSXF EQEARRADGI QAVSIATPNG THYSITKAAL DATA SEQUENCE EAGLHVVCEK PLCFTVEQAE NLRELSHKHN RIVGVTYGYA GHQLIEQARE DATA SEQUENCE XIAAGELGDV RXVHXQFAHG FHSAXXXXXX XXXXXXXXXX XXGPSYVLGD DATA SEQUENCE VGTHPLYLSE VXLPDLKIKR LXCSRQSFVA SRAPLEDNAY TLXEYEGGAX DATA SEQUENCE GXVWSSAVNA GSXHGQKIRV IGSRASLEWW DERPNQLSFE VQGQPAQILE DATA SEQUENCE RGXGYLHPNA LIDDRIGGGH PEGLFEAWAN LYYRFALAXD ATDRSDTQAL DATA SEQUENCE SAVRYPGIDA GVEGVRWVER CVLSADNDSI WVAYEGHHHH HH 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.305 176.300 0.008 0.000 0.893 6 R CA 0.000 56.106 56.100 0.011 0.000 0.921 6 R CB 0.000 30.309 30.300 0.016 0.000 0.687 7 R N 0.459 120.975 120.500 0.027 0.000 2.210 7 R HA 0.341 4.681 4.340 -0.000 0.000 0.203 7 R C 0.077 176.348 176.300 -0.049 0.000 1.010 7 R CA 0.696 56.792 56.100 -0.008 0.000 1.008 7 R CB 0.524 30.825 30.300 0.000 0.000 0.923 7 R HN 0.119 nan 8.270 nan 0.000 0.469 8 I N 2.650 123.199 120.570 -0.034 0.000 2.859 8 I HA 0.144 4.314 4.170 -0.000 0.000 0.296 8 I C -1.641 174.443 176.117 -0.055 0.000 1.300 8 I CA -2.204 59.047 61.300 -0.083 0.000 1.020 8 I CB 0.683 38.613 38.000 -0.118 0.000 1.823 8 I HN -0.110 nan 8.210 nan 0.000 0.599 9 P HA -0.203 nan 4.420 nan 0.000 0.216 9 P C 0.545 177.828 177.300 -0.028 0.000 1.154 9 P CA 1.362 64.445 63.100 -0.028 0.000 0.865 9 P CB 0.729 32.415 31.700 -0.024 0.000 0.789 10 Q N 0.041 119.818 119.800 -0.039 0.000 2.333 10 Q HA 0.389 4.729 4.340 -0.000 0.000 0.265 10 Q C -2.549 173.419 176.000 -0.052 0.000 0.989 10 Q CA -2.611 53.174 55.803 -0.030 0.000 0.842 10 Q CB 1.741 30.468 28.738 -0.018 0.000 1.262 10 Q HN -0.015 nan 8.270 nan 0.000 0.451 11 P HA -0.033 nan 4.420 nan 0.000 0.264 11 P C -0.726 176.543 177.300 -0.051 0.000 1.183 11 P CA 0.453 63.518 63.100 -0.058 0.000 0.763 11 P CB 0.407 32.113 31.700 0.010 0.000 0.807 12 I N 3.678 124.150 120.570 -0.164 0.000 2.517 12 I HA 0.033 4.203 4.170 -0.000 0.000 0.285 12 I C 1.219 177.459 176.117 0.205 0.000 1.106 12 I CA -0.033 61.229 61.300 -0.063 0.000 1.402 12 I CB 0.134 37.952 38.000 -0.304 0.000 1.399 12 I HN 0.186 nan 8.210 nan 0.000 0.535 13 R N 5.335 125.959 120.500 0.208 0.000 2.446 13 R HA 0.010 4.350 4.340 -0.000 0.000 0.325 13 R C -0.823 175.728 176.300 0.419 0.000 0.997 13 R CA 0.139 56.399 56.100 0.266 0.000 1.010 13 R CB 0.259 30.665 30.300 0.177 0.000 0.946 13 R HN 0.506 nan 8.270 nan 0.000 0.422 14 W N 2.435 123.876 121.300 0.234 0.000 2.799 14 W HA 0.608 5.268 4.660 -0.000 0.000 0.349 14 W C -1.197 175.422 176.519 0.167 0.000 1.100 14 W CA -0.569 56.921 57.345 0.241 0.000 1.174 14 W CB 1.517 31.177 29.460 0.333 0.000 1.427 14 W HN 0.598 nan 8.180 nan 0.000 0.547 18 G N 3.247 112.004 108.800 -0.071 0.000 2.584 18 G HA2 0.396 4.356 3.960 -0.000 0.000 0.229 18 G HA3 0.396 4.356 3.960 -0.000 0.000 0.229 18 G C 0.952 175.885 174.900 0.055 0.000 1.320 18 G CA 0.627 45.723 45.100 -0.008 0.000 0.891 18 G HN 2.573 nan 8.290 nan 0.000 0.573 19 G N -1.136 107.679 108.800 0.025 0.000 2.198 19 G HA2 0.237 4.197 3.960 -0.000 0.000 0.260 19 G HA3 0.237 4.197 3.960 -0.000 0.000 0.260 19 G C 1.682 176.559 174.900 -0.038 0.000 1.025 19 G CA 1.199 46.334 45.100 0.058 0.000 0.769 19 G HN 2.350 nan 8.290 nan 0.000 0.507 20 G N -0.739 107.905 108.800 -0.260 0.000 2.504 20 G HA2 0.490 4.450 3.960 -0.000 0.000 0.257 20 G HA3 0.490 4.450 3.960 -0.000 0.000 0.257 20 G C 1.438 175.574 174.900 -1.274 0.000 1.451 20 G CA 0.878 45.378 45.100 -1.001 0.000 1.059 20 G HN 1.117 nan 8.290 nan 0.000 0.550 21 S N -0.960 113.953 115.700 -1.310 0.000 2.372 21 S HA -0.186 4.284 4.470 -0.000 0.000 0.227 21 S C 2.081 176.529 174.600 -0.253 0.000 1.044 21 S CA 2.273 60.140 58.200 -0.555 0.000 1.050 21 S CB -0.317 62.754 63.200 -0.215 0.000 0.901 21 S HN 0.469 nan 8.310 nan 0.000 0.447 22 Q N 1.042 120.716 119.800 -0.210 0.000 2.451 22 Q HA 0.281 4.621 4.340 -0.000 0.000 0.206 22 Q C 0.958 176.912 176.000 -0.077 0.000 0.947 22 Q CA 0.071 55.811 55.803 -0.105 0.000 0.937 22 Q CB -0.502 28.191 28.738 -0.074 0.000 1.025 22 Q HN 0.518 nan 8.270 nan 0.000 0.511 23 S N 0.699 116.337 115.700 -0.104 0.000 2.562 23 S HA 0.028 4.498 4.470 -0.000 0.000 0.281 23 S C 0.906 175.516 174.600 0.017 0.000 1.333 23 S CA -0.030 58.152 58.200 -0.030 0.000 1.052 23 S CB 0.702 63.890 63.200 -0.021 0.000 0.884 23 S HN 0.219 nan 8.310 nan 0.000 0.506 24 Q N 2.830 122.656 119.800 0.043 0.000 2.356 24 Q HA 0.215 4.555 4.340 -0.000 0.000 0.205 24 Q C 1.191 177.240 176.000 0.082 0.000 0.901 24 Q CA 0.346 56.180 55.803 0.052 0.000 0.938 24 Q CB 0.119 28.880 28.738 0.038 0.000 1.081 24 Q HN 0.928 nan 8.270 nan 0.000 0.517 25 I N -5.690 114.952 120.570 0.120 0.000 4.240 25 I HA 0.390 4.560 4.170 -0.000 0.000 0.331 25 I C 1.537 177.818 176.117 0.272 0.000 1.381 25 I CA 0.020 61.419 61.300 0.166 0.000 1.136 25 I CB 0.188 38.325 38.000 0.228 0.000 1.137 25 I HN -0.108 nan 8.210 nan 0.000 0.411 26 G N 1.224 110.163 108.800 0.231 0.000 2.432 26 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 26 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 26 G C 1.410 176.522 174.900 0.354 0.000 1.135 26 G CA 0.916 46.184 45.100 0.281 0.000 0.767 26 G HN 0.465 nan 8.290 nan 0.000 0.550 27 Y N 0.922 121.331 120.300 0.182 0.000 2.114 27 Y HA -0.023 4.527 4.550 -0.000 0.000 0.284 27 Y C 2.477 178.490 175.900 0.188 0.000 1.143 27 Y CA 1.431 59.638 58.100 0.178 0.000 1.135 27 Y CB -0.368 38.181 38.460 0.149 0.000 0.980 27 Y HN 0.175 nan 8.280 nan 0.000 0.499 28 I N -0.741 119.860 120.570 0.053 0.000 2.361 28 I HA -0.367 3.803 4.170 -0.000 0.000 0.251 28 I C 2.377 178.408 176.117 -0.143 0.000 1.133 28 I CA 1.444 62.618 61.300 -0.209 0.000 1.413 28 I CB -0.404 37.093 38.000 -0.839 0.000 1.073 28 I HN 0.345 nan 8.210 nan 0.000 0.424 29 H N 0.897 119.990 119.070 0.037 0.000 2.321 29 H HA -0.125 4.431 4.556 0.000 0.000 0.300 29 H C 2.401 177.743 175.328 0.024 0.000 1.087 29 H CA 1.633 57.816 56.048 0.225 0.000 1.319 29 H CB -0.046 29.964 29.762 0.414 0.000 1.379 29 H HN 0.389 nan 8.280 nan 0.000 0.501 30 R N -0.169 120.479 120.500 0.245 0.000 2.066 30 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 30 R C 2.747 179.007 176.300 -0.066 0.000 1.131 30 R CA 1.328 57.538 56.100 0.184 0.000 0.955 30 R CB -0.493 29.932 30.300 0.207 0.000 0.851 30 R HN 0.259 nan 8.270 nan 0.000 0.432 31 C N 0.326 119.514 119.300 -0.187 0.000 2.413 31 C HA -0.122 4.338 4.460 -0.000 0.000 0.276 31 C C 2.972 177.890 174.990 -0.121 0.000 1.248 31 C CA 0.920 59.806 59.018 -0.219 0.000 1.742 31 C CB -1.043 26.507 27.740 -0.318 0.000 2.017 31 C HN 0.603 nan 8.230 nan 0.000 0.481 32 A N 0.354 123.109 122.820 -0.107 0.000 1.873 32 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 32 A C 2.365 179.762 177.584 -0.311 0.000 1.186 32 A CA 2.009 53.989 52.037 -0.096 0.000 0.616 32 A CB -0.960 18.099 19.000 0.098 0.000 0.823 32 A HN 0.563 nan 8.150 nan 0.000 0.442 33 A N -0.298 122.052 122.820 -0.784 0.000 1.898 33 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 33 A C 2.039 179.463 177.584 -0.267 0.000 1.181 33 A CA 1.399 52.898 52.037 -0.896 0.000 0.620 33 A CB -0.550 17.246 19.000 -2.008 0.000 0.819 33 A HN 0.462 nan 8.150 nan 0.000 0.442 34 L N -0.971 120.137 121.223 -0.190 0.000 2.478 34 L HA 0.063 4.403 4.340 -0.000 0.000 0.223 34 L C 1.430 178.292 176.870 -0.013 0.000 1.140 34 L CA -0.110 54.715 54.840 -0.025 0.000 0.842 34 L CB -0.357 41.715 42.059 0.022 0.000 0.953 34 L HN 0.301 nan 8.230 nan 0.000 0.452 35 R N 1.346 121.825 120.500 -0.036 0.000 2.570 35 R HA -0.079 4.261 4.340 -0.000 0.000 0.277 35 R C 0.156 176.450 176.300 -0.011 0.000 1.039 35 R CA 0.394 56.478 56.100 -0.027 0.000 1.065 35 R CB 0.183 30.467 30.300 -0.028 0.000 0.964 35 R HN 0.195 nan 8.270 nan 0.000 0.428 36 D N 2.502 122.885 120.400 -0.027 0.000 3.059 36 D HA -0.256 4.384 4.640 -0.000 0.000 0.220 36 D C -0.568 175.727 176.300 -0.009 0.000 1.169 36 D CA 1.244 55.225 54.000 -0.032 0.000 0.902 36 D CB -0.943 39.818 40.800 -0.066 0.000 1.116 36 D HN 0.836 nan 8.370 nan 0.000 0.417 37 N N -1.527 117.176 118.700 0.005 0.000 2.721 37 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 37 N C 0.859 176.370 175.510 0.001 0.000 1.072 37 N CA 1.425 54.485 53.050 0.016 0.000 0.710 37 N CB -1.807 36.685 38.487 0.009 0.000 0.993 37 N HN 0.418 nan 8.380 nan 0.000 0.547 38 T N -1.366 113.194 114.554 0.011 0.000 2.821 38 T HA 0.019 4.369 4.350 -0.000 0.000 0.267 38 T C 0.615 175.117 174.700 -0.330 0.000 1.046 38 T CA 1.114 63.159 62.100 -0.092 0.000 1.139 38 T CB 0.035 68.934 68.868 0.051 0.000 0.871 38 T HN 0.307 nan 8.240 nan 0.000 0.454 39 F N -0.644 119.257 119.950 -0.082 0.000 2.611 39 F HA 0.661 5.188 4.527 -0.000 0.000 0.324 39 F C -0.492 175.330 175.800 0.036 0.000 1.061 39 F CA -1.316 56.633 58.000 -0.084 0.000 0.954 39 F CB 1.925 40.678 39.000 -0.411 0.000 1.301 39 F HN -0.313 nan 8.300 nan 0.000 0.482 40 V N 3.745 123.886 119.914 0.378 0.000 2.569 40 V HA 0.518 4.638 4.120 -0.000 0.000 0.301 40 V C -1.613 174.752 176.094 0.452 0.000 1.044 40 V CA -0.812 61.681 62.300 0.322 0.000 0.874 40 V CB 1.661 33.602 31.823 0.197 0.000 1.002 40 V HN 0.635 nan 8.190 nan 0.000 0.424 41 L N 7.812 129.307 121.223 0.454 0.000 2.385 41 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 41 L C 0.781 177.795 176.870 0.239 0.000 1.106 41 L CA 0.975 56.052 54.840 0.395 0.000 0.856 41 L CB 1.380 43.654 42.059 0.360 0.000 1.186 41 L HN 0.721 nan 8.230 nan 0.000 0.453 42 V N 2.194 122.230 119.914 0.203 0.000 3.556 42 V HA 0.821 4.941 4.120 -0.000 0.000 0.287 42 V C 0.465 176.639 176.094 0.133 0.000 1.422 42 V CA 0.507 62.900 62.300 0.154 0.000 1.038 42 V CB -0.423 31.489 31.823 0.148 0.000 0.850 42 V HN 0.840 nan 8.190 nan 0.000 0.437 43 A N -0.911 121.977 122.820 0.114 0.000 2.599 43 A HA 0.974 5.294 4.320 -0.000 0.000 0.290 43 A C -0.254 177.269 177.584 -0.100 0.000 1.101 43 A CA -0.191 51.901 52.037 0.091 0.000 0.674 43 A CB 1.186 20.311 19.000 0.209 0.000 1.277 43 A HN 1.613 nan 8.150 nan 0.000 0.419 44 G N -1.848 106.806 108.800 -0.243 0.000 2.387 44 G HA2 0.678 4.638 3.960 -0.000 0.000 0.294 44 G HA3 0.678 4.638 3.960 -0.000 0.000 0.294 44 G C -0.848 173.655 174.900 -0.661 0.000 1.509 44 G CA 0.343 44.921 45.100 -0.869 0.000 0.806 44 G HN 2.046 nan 8.290 nan 0.000 0.546 45 A N 0.419 122.860 122.820 -0.632 0.000 3.204 45 A HA 0.641 4.961 4.320 -0.000 0.000 0.327 45 A C 0.482 177.919 177.584 -0.246 0.000 0.998 45 A CA -0.490 51.382 52.037 -0.275 0.000 0.891 45 A CB -0.392 18.503 19.000 -0.174 0.000 1.061 45 A HN 0.627 nan 8.150 nan 0.000 0.478 46 F N 0.182 120.149 119.950 0.028 0.000 2.293 46 F HA 0.040 4.567 4.527 -0.000 0.000 0.300 46 F C 1.018 176.779 175.800 -0.065 0.000 1.086 46 F CA 1.035 59.035 58.000 0.001 0.000 1.375 46 F CB 0.217 39.290 39.000 0.121 0.000 1.045 46 F HN 0.364 nan 8.300 nan 0.000 0.516 47 D N -1.345 119.135 120.400 0.132 0.000 2.661 47 D HA 0.170 4.810 4.640 -0.000 0.000 0.228 47 D C 0.513 176.832 176.300 0.031 0.000 1.210 47 D CA -0.466 53.564 54.000 0.050 0.000 0.826 47 D CB 2.050 42.874 40.800 0.040 0.000 1.542 47 D HN 0.028 nan 8.370 nan 0.000 0.447 48 I N 0.641 121.219 120.570 0.013 0.000 2.830 48 I HA -0.064 4.106 4.170 -0.000 0.000 0.263 48 I C 0.269 176.391 176.117 0.009 0.000 1.230 48 I CA 0.777 62.083 61.300 0.009 0.000 1.480 48 I CB 0.302 38.306 38.000 0.006 0.000 1.095 48 I HN 0.206 nan 8.210 nan 0.000 0.455 49 D N 0.821 121.228 120.400 0.012 0.000 2.396 49 D HA 0.147 4.787 4.640 -0.000 0.000 0.225 49 D C -1.760 174.555 176.300 0.026 0.000 1.121 49 D CA -2.109 51.899 54.000 0.013 0.000 0.853 49 D CB 1.662 42.466 40.800 0.007 0.000 1.043 49 D HN 0.007 nan 8.370 nan 0.000 0.500 50 P HA -0.176 nan 4.420 nan 0.000 0.216 50 P C 1.706 179.028 177.300 0.037 0.000 1.167 50 P CA 1.199 64.316 63.100 0.028 0.000 0.914 50 P CB 0.299 32.007 31.700 0.014 0.000 0.793 51 I N -1.367 119.219 120.570 0.026 0.000 2.226 51 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 51 I C 2.716 178.857 176.117 0.040 0.000 1.100 51 I CA 1.440 62.756 61.300 0.027 0.000 1.374 51 I CB -0.466 37.544 38.000 0.017 0.000 1.057 51 I HN -0.123 nan 8.210 nan 0.000 0.413 52 R N 1.059 121.583 120.500 0.040 0.000 2.115 52 R HA -0.090 4.250 4.340 -0.000 0.000 0.226 52 R C 2.289 178.642 176.300 0.089 0.000 1.100 52 R CA 1.293 57.422 56.100 0.048 0.000 0.980 52 R CB -0.305 30.007 30.300 0.019 0.000 0.875 52 R HN 0.410 nan 8.270 nan 0.000 0.445 53 G N -0.737 108.125 108.800 0.104 0.000 2.394 53 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 53 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 53 G C 1.368 176.407 174.900 0.232 0.000 1.165 53 G CA 0.646 45.865 45.100 0.199 0.000 0.784 53 G HN 0.291 nan 8.290 nan 0.000 0.535 54 S N 1.077 116.860 115.700 0.138 0.000 2.368 54 S HA 0.002 4.472 4.470 -0.000 0.000 0.225 54 S C 2.801 177.439 174.600 0.064 0.000 1.030 54 S CA 1.175 59.432 58.200 0.095 0.000 0.999 54 S CB -0.392 62.835 63.200 0.045 0.000 0.844 54 S HN 0.576 nan 8.310 nan 0.000 0.459 55 A N 1.367 124.224 122.820 0.063 0.000 1.851 55 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 55 A C 1.902 179.502 177.584 0.027 0.000 1.195 55 A CA 1.733 53.793 52.037 0.038 0.000 0.622 55 A CB -1.097 17.931 19.000 0.048 0.000 0.831 55 A HN 0.475 nan 8.150 nan 0.000 0.444 56 F N 1.125 121.015 119.950 -0.100 0.000 2.065 56 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 56 F C 2.396 178.010 175.800 -0.311 0.000 1.112 56 F CA 1.915 59.798 58.000 -0.194 0.000 1.212 56 F CB -0.871 37.996 39.000 -0.222 0.000 0.975 56 F HN 0.206 nan 8.300 nan 0.000 0.476 57 G N -0.084 108.558 108.800 -0.263 0.000 2.440 57 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 57 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 57 G C 1.452 176.220 174.900 -0.219 0.000 1.154 57 G CA 1.004 45.889 45.100 -0.357 0.000 0.767 57 G HN 0.630 nan 8.290 nan 0.000 0.552 58 E N -0.462 119.662 120.200 -0.127 0.000 2.150 58 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 58 E C 2.249 178.765 176.600 -0.141 0.000 0.985 58 E CA 1.003 57.347 56.400 -0.095 0.000 0.814 58 E CB -0.257 29.411 29.700 -0.053 0.000 0.752 58 E HN 0.329 nan 8.360 nan 0.000 0.466 59 Q N 0.563 120.236 119.800 -0.212 0.000 2.364 59 Q HA 0.089 4.429 4.340 -0.000 0.000 0.207 59 Q C 1.679 177.522 176.000 -0.263 0.000 0.970 59 Q CA 0.856 56.527 55.803 -0.220 0.000 0.888 59 Q CB 0.086 28.676 28.738 -0.246 0.000 0.951 59 Q HN 0.428 nan 8.270 nan 0.000 0.469 60 L N -2.214 118.808 121.223 -0.335 0.000 2.607 60 L HA 0.289 4.629 4.340 -0.000 0.000 0.228 60 L C 1.014 177.809 176.870 -0.125 0.000 1.123 60 L CA 0.370 55.045 54.840 -0.275 0.000 0.890 60 L CB 0.141 41.956 42.059 -0.408 0.000 1.103 60 L HN 0.303 nan 8.230 nan 0.000 0.468 61 G N 0.542 109.282 108.800 -0.100 0.000 2.136 61 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 61 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 61 G C 0.139 175.035 174.900 -0.008 0.000 0.989 61 G CA 0.001 45.077 45.100 -0.041 0.000 0.682 61 G HN 0.100 nan 8.290 nan 0.000 0.522 62 V N 1.230 121.140 119.914 -0.007 0.000 2.530 62 V HA 0.344 4.464 4.120 -0.000 0.000 0.282 62 V C 0.870 176.980 176.094 0.027 0.000 1.048 62 V CA -0.617 61.713 62.300 0.050 0.000 0.997 62 V CB 1.634 33.541 31.823 0.138 0.000 0.987 62 V HN 0.408 nan 8.190 nan 0.000 0.477 63 D N 3.731 124.146 120.400 0.025 0.000 2.520 63 D HA -0.071 4.569 4.640 -0.000 0.000 0.243 63 D C 1.534 177.815 176.300 -0.031 0.000 1.160 63 D CA 0.875 54.873 54.000 -0.003 0.000 0.877 63 D CB 1.190 41.988 40.800 -0.002 0.000 1.150 63 D HN 0.731 nan 8.370 nan 0.000 0.494 64 S N 3.743 119.423 115.700 -0.034 0.000 2.387 64 S HA -0.235 4.235 4.470 -0.000 0.000 0.230 64 S C 1.258 175.797 174.600 -0.101 0.000 1.035 64 S CA 0.877 59.048 58.200 -0.047 0.000 1.014 64 S CB -0.120 63.059 63.200 -0.034 0.000 0.836 64 S HN 0.569 nan 8.310 nan 0.000 0.466 65 E N 1.229 121.361 120.200 -0.112 0.000 2.482 65 E HA 0.072 4.422 4.350 -0.000 0.000 0.196 65 E C 1.409 177.787 176.600 -0.369 0.000 1.047 65 E CA 0.341 56.638 56.400 -0.171 0.000 0.869 65 E CB -0.179 29.466 29.700 -0.091 0.000 0.836 65 E HN 0.666 nan 8.360 nan 0.000 0.520 66 R N -0.487 119.801 120.500 -0.353 0.000 2.509 66 R HA 0.220 4.560 4.340 -0.000 0.000 0.300 66 R C -0.056 175.911 176.300 -0.556 0.000 0.985 66 R CA -0.130 55.636 56.100 -0.558 0.000 1.092 66 R CB 0.343 30.578 30.300 -0.109 0.000 1.237 66 R HN -0.068 nan 8.270 nan 0.000 0.546 67 C N 2.359 121.424 119.300 -0.392 0.000 2.138 67 C HA 0.334 4.794 4.460 -0.000 0.000 0.398 67 C C -0.005 174.847 174.990 -0.230 0.000 1.029 67 C CA -1.140 57.801 59.018 -0.127 0.000 1.426 67 C CB -1.713 26.062 27.740 0.059 0.000 1.652 67 C HN 0.311 nan 8.230 nan 0.000 0.486 68 Y N 0.371 120.638 120.300 -0.054 0.000 2.457 68 Y HA 0.271 4.821 4.550 -0.000 0.000 0.341 68 Y C 1.476 177.331 175.900 -0.076 0.000 1.240 68 Y CA 0.436 58.488 58.100 -0.079 0.000 1.437 68 Y CB 0.513 38.895 38.460 -0.130 0.000 1.328 68 Y HN 0.629 nan 8.280 nan 0.000 0.588 69 A N 0.962 123.834 122.820 0.087 0.000 1.970 69 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 69 A C 0.016 177.587 177.584 -0.021 0.000 1.170 69 A CA 1.552 53.601 52.037 0.020 0.000 0.645 69 A CB -0.705 18.297 19.000 0.003 0.000 0.816 69 A HN 0.866 nan 8.150 nan 0.000 0.447 70 D N -4.756 115.604 120.400 -0.067 0.000 2.583 70 D HA 0.353 4.993 4.640 -0.000 0.000 0.248 70 D C 0.406 176.526 176.300 -0.301 0.000 1.209 70 D CA -0.414 53.484 54.000 -0.170 0.000 0.848 70 D CB 0.130 40.779 40.800 -0.251 0.000 1.431 70 D HN 0.176 nan 8.370 nan 0.000 0.436 71 Y N 0.064 120.132 120.300 -0.387 0.000 2.256 71 Y HA -0.026 4.524 4.550 0.000 0.000 0.288 71 Y C 1.477 176.791 175.900 -0.976 0.000 1.155 71 Y CA 0.719 58.364 58.100 -0.759 0.000 1.203 71 Y CB -0.634 37.382 38.460 -0.740 0.000 0.980 71 Y HN 0.354 nan 8.280 nan 0.000 0.530 72 L N 0.858 121.414 121.223 -1.112 0.000 2.027 72 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 72 L C 1.940 178.554 176.870 -0.427 0.000 1.074 72 L CA 1.138 55.562 54.840 -0.694 0.000 0.745 72 L CB -0.634 41.045 42.059 -0.633 0.000 0.898 72 L HN 0.467 nan 8.230 nan 0.000 0.433 76 E N 0.934 121.123 120.200 -0.018 0.000 2.031 76 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 76 E C 1.744 178.306 176.600 -0.063 0.000 0.994 76 E CA 2.073 58.445 56.400 -0.047 0.000 0.800 76 E CB -0.107 29.552 29.700 -0.068 0.000 0.752 76 E HN 0.469 nan 8.360 nan 0.000 0.447 77 Q N 0.085 119.813 119.800 -0.120 0.000 2.123 77 Q HA -0.126 4.214 4.340 -0.000 0.000 0.199 77 Q C 2.076 178.061 176.000 -0.024 0.000 0.966 77 Q CA 0.753 56.523 55.803 -0.054 0.000 0.845 77 Q CB 0.160 28.902 28.738 0.007 0.000 0.907 77 Q HN 0.162 nan 8.270 nan 0.000 0.439 78 E N 0.534 120.681 120.200 -0.089 0.000 2.153 78 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 78 E C 1.828 178.431 176.600 0.005 0.000 0.988 78 E CA 1.001 57.399 56.400 -0.003 0.000 0.811 78 E CB -0.094 29.596 29.700 -0.016 0.000 0.746 78 E HN 0.326 nan 8.360 nan 0.000 0.466 79 A N 1.021 123.831 122.820 -0.017 0.000 2.121 79 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 79 A C 1.967 179.548 177.584 -0.005 0.000 1.154 79 A CA 0.878 52.904 52.037 -0.019 0.000 0.679 79 A CB -0.285 18.695 19.000 -0.033 0.000 0.795 79 A HN 0.089 nan 8.150 nan 0.000 0.458 80 R N -0.747 119.755 120.500 0.005 0.000 2.300 80 R HA 0.131 4.471 4.340 -0.000 0.000 0.199 80 R C 0.104 176.418 176.300 0.023 0.000 0.920 80 R CA -0.017 56.090 56.100 0.012 0.000 1.046 80 R CB 0.212 30.520 30.300 0.015 0.000 0.984 80 R HN 0.378 nan 8.270 nan 0.000 0.493 81 R N -0.001 120.518 120.500 0.032 0.000 2.404 81 R HA 0.324 4.664 4.340 -0.000 0.000 0.291 81 R C 0.652 176.972 176.300 0.035 0.000 1.025 81 R CA -0.114 56.010 56.100 0.041 0.000 0.991 81 R CB 1.204 31.541 30.300 0.061 0.000 1.053 81 R HN 0.013 nan 8.270 nan 0.000 0.479 82 A N 1.946 124.785 122.820 0.033 0.000 2.014 82 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 82 A C 0.939 178.545 177.584 0.037 0.000 1.163 82 A CA 1.332 53.387 52.037 0.030 0.000 0.652 82 A CB -0.100 18.916 19.000 0.026 0.000 0.808 82 A HN 0.828 nan 8.150 nan 0.000 0.449 83 D N -0.276 120.152 120.400 0.046 0.000 2.587 83 D HA 0.250 4.890 4.640 -0.000 0.000 0.233 83 D C 0.644 176.987 176.300 0.072 0.000 1.213 83 D CA 0.230 54.264 54.000 0.057 0.000 0.827 83 D CB -0.685 40.148 40.800 0.056 0.000 1.006 83 D HN 0.191 nan 8.370 nan 0.000 0.490 84 G N 1.152 109.991 108.800 0.065 0.000 2.569 84 G HA2 0.396 4.356 3.960 -0.000 0.000 0.249 84 G HA3 0.396 4.356 3.960 -0.000 0.000 0.249 84 G C 0.835 175.785 174.900 0.083 0.000 1.216 84 G CA -0.841 44.303 45.100 0.072 0.000 0.845 84 G HN 0.453 nan 8.290 nan 0.000 0.568 85 I N -1.069 119.558 120.570 0.096 0.000 2.932 85 I HA 0.019 4.189 4.170 -0.000 0.000 0.295 85 I C 0.717 176.894 176.117 0.101 0.000 1.227 85 I CA 0.230 61.602 61.300 0.119 0.000 1.429 85 I CB 0.403 38.470 38.000 0.110 0.000 1.339 85 I HN 0.573 nan 8.210 nan 0.000 0.589 86 Q N 3.934 123.831 119.800 0.161 0.000 2.378 86 Q HA 0.440 4.780 4.340 -0.000 0.000 0.229 86 Q C 0.196 176.332 176.000 0.226 0.000 0.882 86 Q CA 0.325 56.227 55.803 0.166 0.000 0.936 86 Q CB 0.878 29.730 28.738 0.190 0.000 1.092 86 Q HN 0.907 nan 8.270 nan 0.000 0.535 87 A N 0.178 123.174 122.820 0.293 0.000 2.587 87 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 87 A C -1.763 175.998 177.584 0.296 0.000 1.087 87 A CA -0.555 51.686 52.037 0.340 0.000 0.692 87 A CB 2.196 21.515 19.000 0.531 0.000 1.291 87 A HN -0.012 nan 8.150 nan 0.000 0.407 88 V N 0.530 120.555 119.914 0.184 0.000 2.808 88 V HA 0.736 4.856 4.120 -0.000 0.000 0.308 88 V C -0.822 175.316 176.094 0.074 0.000 1.099 88 V CA -0.233 62.093 62.300 0.043 0.000 0.920 88 V CB 2.391 34.231 31.823 0.028 0.000 1.014 88 V HN 1.043 nan 8.190 nan 0.000 0.425 89 S N 6.799 122.509 115.700 0.016 0.000 2.437 89 S HA 0.657 5.127 4.470 -0.000 0.000 0.305 89 S C -0.462 174.066 174.600 -0.119 0.000 1.109 89 S CA -0.363 57.883 58.200 0.077 0.000 1.099 89 S CB 1.084 64.536 63.200 0.420 0.000 1.004 89 S HN 0.600 nan 8.310 nan 0.000 0.475 90 I N 2.753 123.223 120.570 -0.168 0.000 2.304 90 I HA 0.429 4.599 4.170 -0.000 0.000 0.291 90 I C 0.625 176.584 176.117 -0.263 0.000 1.018 90 I CA -0.368 60.798 61.300 -0.223 0.000 1.260 90 I CB 1.281 39.115 38.000 -0.278 0.000 1.390 90 I HN 0.761 nan 8.210 nan 0.000 0.475 91 A N 4.244 126.955 122.820 -0.181 0.000 2.610 91 A HA 0.291 4.611 4.320 -0.000 0.000 0.291 91 A C 0.656 178.257 177.584 0.028 0.000 1.116 91 A CA -0.319 51.656 52.037 -0.103 0.000 0.963 91 A CB -0.214 18.692 19.000 -0.155 0.000 1.220 91 A HN 0.670 nan 8.150 nan 0.000 0.530 92 T N -1.062 113.524 114.554 0.052 0.000 2.788 92 T HA 0.504 4.854 4.350 -0.000 0.000 0.280 92 T C -2.630 172.172 174.700 0.169 0.000 0.984 92 T CA -1.870 60.278 62.100 0.081 0.000 0.972 92 T CB 0.341 69.227 68.868 0.030 0.000 1.039 92 T HN 0.145 nan 8.240 nan 0.000 0.530 93 P HA 0.088 nan 4.420 nan 0.000 0.265 93 P C 0.410 177.569 177.300 -0.235 0.000 1.187 93 P CA -0.216 62.881 63.100 -0.004 0.000 0.766 93 P CB 0.416 32.118 31.700 0.004 0.000 0.820 94 N N 2.650 121.115 118.700 -0.391 0.000 2.144 94 N HA -0.187 4.553 4.740 -0.000 0.000 0.195 94 N C 2.031 177.080 175.510 -0.769 0.000 1.006 94 N CA 2.182 54.726 53.050 -0.843 0.000 0.880 94 N CB -1.180 37.213 38.487 -0.158 0.000 1.018 94 N HN 0.669 nan 8.380 nan 0.000 0.443 95 G N -0.501 108.138 108.800 -0.268 0.000 2.498 95 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 95 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 95 G C 1.452 176.246 174.900 -0.178 0.000 1.119 95 G CA 1.532 46.530 45.100 -0.169 0.000 0.766 95 G HN 0.550 nan 8.290 nan 0.000 0.552 96 T N -3.493 110.963 114.554 -0.163 0.000 3.044 96 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 96 T C 1.709 176.391 174.700 -0.031 0.000 1.081 96 T CA 0.378 62.438 62.100 -0.067 0.000 1.040 96 T CB -0.466 68.376 68.868 -0.043 0.000 0.962 96 T HN 0.531 nan 8.240 nan 0.000 0.506 97 H N -0.416 118.544 119.070 -0.182 0.000 2.353 97 H HA -0.129 4.426 4.556 -0.000 0.000 0.298 97 H C 2.034 177.271 175.328 -0.152 0.000 1.103 97 H CA 1.745 57.686 56.048 -0.178 0.000 1.293 97 H CB -0.238 29.416 29.762 -0.180 0.000 1.372 97 H HN 0.421 nan 8.280 nan 0.000 0.501 98 Y N 2.231 122.473 120.300 -0.096 0.000 2.114 98 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 98 Y C 2.853 178.706 175.900 -0.077 0.000 1.143 98 Y CA 1.688 59.731 58.100 -0.094 0.000 1.135 98 Y CB -0.462 37.935 38.460 -0.105 0.000 0.980 98 Y HN 0.194 nan 8.280 nan 0.000 0.499 99 S N -0.005 115.579 115.700 -0.193 0.000 2.383 99 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 99 S C 2.053 176.485 174.600 -0.281 0.000 1.026 99 S CA 1.560 59.611 58.200 -0.249 0.000 0.981 99 S CB -1.066 62.133 63.200 -0.001 0.000 0.818 99 S HN 0.549 nan 8.310 nan 0.000 0.472 100 I N 1.896 122.241 120.570 -0.375 0.000 2.252 100 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 100 I C 2.712 178.699 176.117 -0.216 0.000 1.102 100 I CA 1.474 62.472 61.300 -0.502 0.000 1.385 100 I CB -1.021 36.604 38.000 -0.626 0.000 1.064 100 I HN 0.318 nan 8.210 nan 0.000 0.414 101 T N 0.582 114.993 114.554 -0.238 0.000 2.788 101 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 101 T C 1.921 176.474 174.700 -0.244 0.000 1.044 101 T CA 1.460 63.429 62.100 -0.218 0.000 1.139 101 T CB -0.178 68.569 68.868 -0.201 0.000 0.867 101 T HN 0.292 nan 8.240 nan 0.000 0.454 102 K N 0.991 121.196 120.400 -0.326 0.000 2.002 102 K HA -0.032 4.288 4.320 -0.000 0.000 0.209 102 K C 2.552 179.038 176.600 -0.191 0.000 1.048 102 K CA 1.242 57.346 56.287 -0.305 0.000 0.930 102 K CB -0.348 31.876 32.500 -0.460 0.000 0.714 102 K HN 0.261 nan 8.250 nan 0.000 0.438 103 A N 1.047 123.818 122.820 -0.082 0.000 1.908 103 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 103 A C 2.337 179.842 177.584 -0.131 0.000 1.181 103 A CA 2.033 54.112 52.037 0.071 0.000 0.627 103 A CB -0.926 18.334 19.000 0.434 0.000 0.818 103 A HN 0.509 nan 8.150 nan 0.000 0.445 104 A N -0.289 122.356 122.820 -0.292 0.000 1.877 104 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 104 A C 2.205 179.455 177.584 -0.556 0.000 1.186 104 A CA 1.558 53.097 52.037 -0.830 0.000 0.620 104 A CB -0.653 17.988 19.000 -0.600 0.000 0.822 104 A HN 0.477 nan 8.150 nan 0.000 0.443 105 L N -0.621 120.370 121.223 -0.386 0.000 2.017 105 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 105 L C 2.575 179.077 176.870 -0.614 0.000 1.073 105 L CA 1.754 56.370 54.840 -0.372 0.000 0.745 105 L CB -0.684 41.237 42.059 -0.229 0.000 0.894 105 L HN 0.488 nan 8.230 nan 0.000 0.432 106 E N 0.103 119.972 120.200 -0.552 0.000 2.265 106 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 106 E C 1.779 178.071 176.600 -0.513 0.000 0.996 106 E CA 0.972 56.981 56.400 -0.652 0.000 0.832 106 E CB -0.117 29.429 29.700 -0.258 0.000 0.756 106 E HN 0.485 nan 8.360 nan 0.000 0.491 107 A N 0.495 123.060 122.820 -0.425 0.000 2.337 107 A HA 0.340 4.660 4.320 -0.000 0.000 0.227 107 A C 1.462 178.850 177.584 -0.326 0.000 1.259 107 A CA 0.502 52.340 52.037 -0.332 0.000 0.870 107 A CB -0.265 18.511 19.000 -0.374 0.000 0.927 107 A HN 0.261 nan 8.150 nan 0.000 0.497 108 G N -0.585 107.990 108.800 -0.376 0.000 2.221 108 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.265 108 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.265 108 G C -0.129 174.591 174.900 -0.300 0.000 1.041 108 G CA 0.498 45.432 45.100 -0.276 0.000 0.807 108 G HN 0.500 nan 8.290 nan 0.000 0.502 109 L N -0.226 120.780 121.223 -0.362 0.000 2.329 109 L HA 0.534 4.874 4.340 -0.000 0.000 0.279 109 L C 0.650 177.356 176.870 -0.273 0.000 1.014 109 L CA -1.326 53.325 54.840 -0.314 0.000 0.814 109 L CB 1.267 43.092 42.059 -0.389 0.000 1.257 109 L HN 0.198 nan 8.230 nan 0.000 0.424 110 H N 0.904 119.926 119.070 -0.080 0.000 2.732 110 H HA 0.338 4.894 4.556 -0.000 0.000 0.351 110 H C -0.449 174.829 175.328 -0.082 0.000 1.090 110 H CA -0.032 55.980 56.048 -0.061 0.000 1.431 110 H CB 1.179 30.939 29.762 -0.003 0.000 1.447 110 H HN 0.199 nan 8.280 nan 0.000 0.582 111 V N 3.780 123.689 119.914 -0.008 0.000 2.715 111 V HA 0.323 4.443 4.120 -0.000 0.000 0.310 111 V C -0.536 175.435 176.094 -0.206 0.000 1.054 111 V CA -0.813 61.428 62.300 -0.098 0.000 0.928 111 V CB 2.190 33.923 31.823 -0.150 0.000 1.007 111 V HN 0.452 nan 8.190 nan 0.000 0.437 112 V N 2.883 122.664 119.914 -0.223 0.000 2.380 112 V HA 0.341 4.461 4.120 -0.000 0.000 0.286 112 V C -0.434 175.511 176.094 -0.249 0.000 1.015 112 V CA -0.403 61.645 62.300 -0.420 0.000 0.834 112 V CB 1.501 33.053 31.823 -0.450 0.000 1.009 112 V HN 1.022 nan 8.190 nan 0.000 0.428 113 C N 4.636 123.762 119.300 -0.291 0.000 2.329 113 C HA 0.681 5.141 4.460 -0.000 0.000 0.329 113 C C 0.325 175.170 174.990 -0.241 0.000 1.275 113 C CA -0.575 58.270 59.018 -0.289 0.000 1.726 113 C CB 0.962 28.520 27.740 -0.303 0.000 2.291 113 C HN 0.978 nan 8.230 nan 0.000 0.514 114 E N 3.587 123.641 120.200 -0.243 0.000 2.376 114 E HA 0.266 4.616 4.350 -0.000 0.000 0.266 114 E C -0.099 176.464 176.600 -0.062 0.000 1.009 114 E CA 0.225 56.617 56.400 -0.014 0.000 0.902 114 E CB 0.573 30.330 29.700 0.094 0.000 0.972 114 E HN 0.627 nan 8.360 nan 0.000 0.439 115 K N 5.393 125.773 120.400 -0.032 0.000 2.319 115 K HA 0.279 4.599 4.320 -0.000 0.000 0.265 115 K C -2.190 174.523 176.600 0.188 0.000 1.000 115 K CA -1.220 55.040 56.287 -0.045 0.000 0.943 115 K CB -0.332 31.990 32.500 -0.296 0.000 0.950 115 K HN 0.320 nan 8.250 nan 0.000 0.485 116 P HA 0.033 nan 4.420 nan 0.000 0.278 116 P C 0.210 177.609 177.300 0.165 0.000 1.266 116 P CA -0.685 62.505 63.100 0.149 0.000 0.807 116 P CB 0.821 32.639 31.700 0.197 0.000 1.094 117 L N 1.177 122.445 121.223 0.075 0.000 2.093 117 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 117 L C 0.837 177.740 176.870 0.055 0.000 1.085 117 L CA 1.936 56.800 54.840 0.040 0.000 0.755 117 L CB -0.564 41.512 42.059 0.029 0.000 0.904 117 L HN 0.754 nan 8.230 nan 0.000 0.435 118 C N -6.408 112.900 119.300 0.013 0.000 3.271 118 C HA 0.315 4.775 4.460 -0.000 0.000 0.362 118 C C 0.862 175.807 174.990 -0.074 0.000 1.567 118 C CA -1.008 57.933 59.018 -0.128 0.000 1.144 118 C CB -0.325 27.431 27.740 0.028 0.000 1.807 118 C HN 0.101 nan 8.230 nan 0.000 0.423 119 F N 1.828 121.783 119.950 0.008 0.000 2.559 119 F HA 0.293 4.820 4.527 -0.000 0.000 0.286 119 F C 1.684 177.467 175.800 -0.029 0.000 1.108 119 F CA 1.039 59.032 58.000 -0.012 0.000 1.436 119 F CB -0.408 38.572 39.000 -0.035 0.000 1.130 119 F HN 0.930 nan 8.300 nan 0.000 0.584 120 T N -2.837 111.786 114.554 0.115 0.000 2.912 120 T HA 0.472 4.822 4.350 -0.000 0.000 0.288 120 T C 1.001 175.706 174.700 0.008 0.000 1.030 120 T CA -0.484 61.635 62.100 0.032 0.000 1.020 120 T CB 2.136 70.988 68.868 -0.026 0.000 1.056 120 T HN -0.198 nan 8.240 nan 0.000 0.480 121 V N 1.422 121.337 119.914 0.001 0.000 2.407 121 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 121 V C 2.901 178.993 176.094 -0.003 0.000 1.055 121 V CA 2.092 64.394 62.300 0.003 0.000 1.049 121 V CB -0.814 30.996 31.823 -0.021 0.000 0.662 121 V HN 1.024 nan 8.190 nan 0.000 0.455 122 E N 0.332 120.516 120.200 -0.027 0.000 2.085 122 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 122 E C 2.224 178.807 176.600 -0.028 0.000 0.994 122 E CA 1.840 58.225 56.400 -0.026 0.000 0.801 122 E CB -0.114 29.559 29.700 -0.045 0.000 0.743 122 E HN 0.731 nan 8.360 nan 0.000 0.453 123 Q N -0.061 119.678 119.800 -0.101 0.000 2.050 123 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 123 Q C 2.274 178.334 176.000 0.100 0.000 0.980 123 Q CA 1.500 57.204 55.803 -0.165 0.000 0.840 123 Q CB -0.243 28.160 28.738 -0.558 0.000 0.898 123 Q HN 0.323 nan 8.270 nan 0.000 0.424 124 A N 1.581 124.440 122.820 0.065 0.000 1.892 124 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 124 A C 1.942 179.575 177.584 0.082 0.000 1.188 124 A CA 1.547 53.638 52.037 0.090 0.000 0.631 124 A CB -0.424 18.619 19.000 0.072 0.000 0.822 124 A HN 0.249 nan 8.150 nan 0.000 0.447 125 E N 0.235 120.475 120.200 0.068 0.000 2.204 125 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 125 E C 1.574 178.220 176.600 0.078 0.000 0.990 125 E CA 1.011 57.451 56.400 0.066 0.000 0.821 125 E CB -0.407 29.327 29.700 0.056 0.000 0.750 125 E HN 0.605 nan 8.360 nan 0.000 0.477 126 N N 0.890 119.654 118.700 0.108 0.000 2.142 126 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 126 N C 2.119 177.690 175.510 0.101 0.000 1.023 126 N CA 0.660 53.789 53.050 0.131 0.000 0.852 126 N CB -0.364 38.259 38.487 0.227 0.000 0.998 126 N HN 0.185 nan 8.380 nan 0.000 0.424 127 L N 0.687 121.974 121.223 0.106 0.000 2.093 127 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 127 L C 2.605 179.455 176.870 -0.034 0.000 1.085 127 L CA 0.908 55.758 54.840 0.018 0.000 0.755 127 L CB -0.347 41.723 42.059 0.018 0.000 0.904 127 L HN 0.174 nan 8.230 nan 0.000 0.435 128 R N 0.763 121.245 120.500 -0.030 0.000 2.081 128 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 128 R C 2.067 178.284 176.300 -0.138 0.000 1.131 128 R CA 1.708 57.735 56.100 -0.123 0.000 0.960 128 R CB -0.090 30.193 30.300 -0.028 0.000 0.856 128 R HN 0.381 nan 8.270 nan 0.000 0.436 129 E N 0.480 120.688 120.200 0.013 0.000 2.038 129 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 129 E C 2.100 178.724 176.600 0.039 0.000 1.000 129 E CA 1.682 58.124 56.400 0.070 0.000 0.803 129 E CB -0.120 29.624 29.700 0.073 0.000 0.750 129 E HN 0.342 nan 8.360 nan 0.000 0.448 130 L N 0.401 121.643 121.223 0.032 0.000 2.083 130 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 130 L C 2.641 179.557 176.870 0.077 0.000 1.083 130 L CA 0.837 55.730 54.840 0.089 0.000 0.752 130 L CB -0.384 41.730 42.059 0.092 0.000 0.899 130 L HN 0.138 nan 8.230 nan 0.000 0.433 131 S N -1.055 114.615 115.700 -0.050 0.000 2.368 131 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 131 S C 2.068 176.630 174.600 -0.063 0.000 1.030 131 S CA 1.140 59.279 58.200 -0.101 0.000 0.999 131 S CB -0.230 62.836 63.200 -0.225 0.000 0.844 131 S HN 0.459 nan 8.310 nan 0.000 0.459 132 H N 0.996 120.082 119.070 0.027 0.000 2.363 132 H HA 0.057 4.613 4.556 -0.000 0.000 0.301 132 H C 2.248 177.559 175.328 -0.027 0.000 1.074 132 H CA 1.490 57.544 56.048 0.010 0.000 1.354 132 H CB -0.492 29.276 29.762 0.010 0.000 1.397 132 H HN 0.476 nan 8.280 nan 0.000 0.516 133 K N 0.442 120.868 120.400 0.044 0.000 2.026 133 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 133 K C 1.364 177.819 176.600 -0.243 0.000 1.048 133 K CA 1.332 57.538 56.287 -0.134 0.000 0.929 133 K CB 0.041 32.388 32.500 -0.256 0.000 0.713 133 K HN 0.376 nan 8.250 nan 0.000 0.439 134 H N -0.140 118.919 119.070 -0.018 0.000 2.539 134 H HA 0.017 4.573 4.556 -0.000 0.000 0.269 134 H C 0.123 175.416 175.328 -0.058 0.000 0.980 134 H CA 0.445 56.461 56.048 -0.053 0.000 1.152 134 H CB -0.062 29.645 29.762 -0.091 0.000 1.407 134 H HN 0.349 nan 8.280 nan 0.000 0.564 135 N N 1.725 120.460 118.700 0.058 0.000 2.705 135 N HA -0.201 4.539 4.740 -0.000 0.000 0.255 135 N C -1.078 174.445 175.510 0.020 0.000 1.008 135 N CA 0.271 53.356 53.050 0.058 0.000 0.742 135 N CB -0.381 38.133 38.487 0.045 0.000 0.906 135 N HN 0.168 nan 8.380 nan 0.000 0.541 136 R N 0.664 121.161 120.500 -0.003 0.000 2.686 136 R HA 0.503 4.843 4.340 -0.000 0.000 0.283 136 R C 0.489 176.841 176.300 0.086 0.000 0.978 136 R CA -0.888 55.159 56.100 -0.087 0.000 0.897 136 R CB 0.907 31.041 30.300 -0.277 0.000 1.192 136 R HN 0.434 nan 8.270 nan 0.000 0.457 137 I N -1.334 119.421 120.570 0.308 0.000 2.945 137 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 137 I C -0.344 175.806 176.117 0.055 0.000 1.093 137 I CA -0.577 60.828 61.300 0.177 0.000 1.336 137 I CB 1.041 39.135 38.000 0.157 0.000 1.435 137 I HN 0.106 nan 8.210 nan 0.000 0.593 138 V N 4.312 124.235 119.914 0.015 0.000 2.443 138 V HA 0.473 4.593 4.120 -0.000 0.000 0.272 138 V C 0.540 176.560 176.094 -0.123 0.000 1.002 138 V CA -0.379 61.868 62.300 -0.090 0.000 0.840 138 V CB 0.657 32.423 31.823 -0.094 0.000 1.042 138 V HN 1.018 nan 8.190 nan 0.000 0.446 139 G N 2.866 111.468 108.800 -0.331 0.000 2.444 139 G HA2 0.582 4.542 3.960 -0.000 0.000 0.268 139 G HA3 0.582 4.542 3.960 -0.000 0.000 0.268 139 G C -0.730 173.875 174.900 -0.491 0.000 1.203 139 G CA -0.305 44.474 45.100 -0.536 0.000 0.835 139 G HN 0.481 nan 8.290 nan 0.000 0.543 140 V N 0.861 120.619 119.914 -0.261 0.000 2.604 140 V HA 0.353 4.473 4.120 -0.000 0.000 0.305 140 V C 0.714 176.630 176.094 -0.296 0.000 1.043 140 V CA -0.616 61.489 62.300 -0.326 0.000 0.888 140 V CB 1.999 33.587 31.823 -0.393 0.000 0.995 140 V HN 0.972 nan 8.190 nan 0.000 0.429 141 T N 0.507 114.861 114.554 -0.333 0.000 4.508 141 T HA 0.170 4.520 4.350 -0.000 0.000 0.232 141 T C -0.259 174.276 174.700 -0.276 0.000 1.027 141 T CA 0.054 61.948 62.100 -0.344 0.000 0.999 141 T CB -1.100 67.626 68.868 -0.236 0.000 1.402 141 T HN 0.435 nan 8.240 nan 0.000 1.003 142 Y N 1.289 121.538 120.300 -0.084 0.000 2.767 142 Y HA 0.472 5.022 4.550 -0.000 0.000 0.354 142 Y C 1.756 177.655 175.900 -0.002 0.000 1.292 142 Y CA -1.528 56.667 58.100 0.158 0.000 1.749 142 Y CB -0.180 38.280 38.460 -0.000 0.000 1.841 142 Y HN 0.570 nan 8.280 nan 0.000 0.454 143 G N -0.607 108.067 108.800 -0.210 0.000 2.535 143 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 143 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 143 G C 1.101 175.843 174.900 -0.262 0.000 1.122 143 G CA 0.579 45.309 45.100 -0.616 0.000 0.769 143 G HN 0.525 nan 8.290 nan 0.000 0.549 144 Y N 0.866 121.269 120.300 0.172 0.000 2.421 144 Y HA 0.109 4.659 4.550 -0.000 0.000 0.292 144 Y C 2.874 178.843 175.900 0.114 0.000 1.136 144 Y CA 0.372 58.629 58.100 0.261 0.000 1.255 144 Y CB -0.190 38.468 38.460 0.330 0.000 0.991 144 Y HN 0.240 nan 8.280 nan 0.000 0.552 145 A N -0.045 122.899 122.820 0.205 0.000 2.216 145 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 145 A C 2.432 180.004 177.584 -0.019 0.000 1.160 145 A CA 1.234 53.324 52.037 0.089 0.000 0.725 145 A CB -1.148 18.032 19.000 0.299 0.000 0.784 145 A HN 0.445 nan 8.150 nan 0.000 0.472 146 G N -1.592 107.154 108.800 -0.091 0.000 2.650 146 G HA2 0.007 3.967 3.960 -0.000 0.000 0.214 146 G HA3 0.007 3.967 3.960 -0.000 0.000 0.214 146 G C 0.556 175.376 174.900 -0.133 0.000 1.136 146 G CA -0.147 44.863 45.100 -0.150 0.000 0.789 146 G HN 0.619 nan 8.290 nan 0.000 0.536 147 H N 0.601 119.674 119.070 0.006 0.000 2.848 147 H HA 0.158 4.714 4.556 0.000 0.000 0.317 147 H C 1.331 176.631 175.328 -0.047 0.000 1.046 147 H CA 0.017 56.085 56.048 0.034 0.000 1.470 147 H CB 1.416 31.251 29.762 0.121 0.000 1.483 147 H HN 0.137 nan 8.280 nan 0.000 0.548 148 Q N 2.641 122.515 119.800 0.123 0.000 2.133 148 Q HA -0.155 4.185 4.340 -0.000 0.000 0.208 148 Q C 2.250 178.258 176.000 0.013 0.000 0.991 148 Q CA 1.286 57.121 55.803 0.053 0.000 0.867 148 Q CB -0.120 28.659 28.738 0.068 0.000 0.911 148 Q HN 0.640 nan 8.270 nan 0.000 0.417 149 L N -0.169 121.077 121.223 0.039 0.000 2.265 149 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 149 L C 1.756 178.526 176.870 -0.166 0.000 1.117 149 L CA 0.285 55.123 54.840 -0.005 0.000 0.782 149 L CB -0.436 41.705 42.059 0.136 0.000 0.914 149 L HN 0.313 nan 8.230 nan 0.000 0.441 150 I N -0.317 120.074 120.570 -0.299 0.000 2.286 150 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 150 I C 2.543 178.535 176.117 -0.208 0.000 1.115 150 I CA 1.308 62.392 61.300 -0.360 0.000 1.392 150 I CB -0.955 36.812 38.000 -0.388 0.000 1.065 150 I HN 0.299 nan 8.210 nan 0.000 0.418 151 E N 0.360 120.475 120.200 -0.142 0.000 2.106 151 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 151 E C 2.058 178.591 176.600 -0.112 0.000 0.984 151 E CA 0.871 57.202 56.400 -0.116 0.000 0.806 151 E CB -0.195 29.461 29.700 -0.074 0.000 0.750 151 E HN 0.447 nan 8.360 nan 0.000 0.458 152 Q N 1.046 120.801 119.800 -0.076 0.000 2.061 152 Q HA -0.091 4.248 4.340 -0.000 0.000 0.204 152 Q C 1.979 177.924 176.000 -0.091 0.000 0.984 152 Q CA 2.121 57.893 55.803 -0.051 0.000 0.846 152 Q CB -0.503 28.234 28.738 -0.002 0.000 0.902 152 Q HN 0.194 nan 8.270 nan 0.000 0.421 153 A N 0.662 123.422 122.820 -0.100 0.000 1.908 153 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 153 A C 2.196 179.710 177.584 -0.117 0.000 1.181 153 A CA 1.760 53.736 52.037 -0.101 0.000 0.627 153 A CB -0.749 18.194 19.000 -0.094 0.000 0.818 153 A HN 0.466 nan 8.150 nan 0.000 0.445 154 R N -0.056 120.361 120.500 -0.138 0.000 2.083 154 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 154 R C 0.597 176.810 176.300 -0.145 0.000 1.137 154 R CA 1.297 57.310 56.100 -0.144 0.000 0.951 154 R CB -0.235 29.971 30.300 -0.157 0.000 0.851 154 R HN 0.491 nan 8.270 nan 0.000 0.434 158 A N 1.020 123.797 122.820 -0.071 0.000 2.015 158 A HA 0.219 4.539 4.320 -0.000 0.000 0.219 158 A C 2.049 179.608 177.584 -0.041 0.000 1.163 158 A CA 1.800 53.800 52.037 -0.063 0.000 0.646 158 A CB -0.399 18.552 19.000 -0.080 0.000 0.806 158 A HN 0.426 nan 8.150 nan 0.000 0.448 159 A N -1.665 121.133 122.820 -0.036 0.000 2.251 159 A HA 0.427 4.747 4.320 -0.000 0.000 0.209 159 A C 1.686 179.269 177.584 -0.003 0.000 1.187 159 A CA 1.053 53.081 52.037 -0.014 0.000 0.823 159 A CB -0.903 18.093 19.000 -0.008 0.000 0.846 159 A HN 1.798 nan 8.150 nan 0.000 0.486 160 G N -0.377 108.420 108.800 -0.006 0.000 2.143 160 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 160 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 160 G C 0.596 175.518 174.900 0.036 0.000 0.991 160 G CA 0.562 45.667 45.100 0.009 0.000 0.689 160 G HN 0.417 nan 8.290 nan 0.000 0.522 161 E N -0.729 119.500 120.200 0.048 0.000 2.209 161 E HA -0.045 4.304 4.350 -0.000 0.000 0.196 161 E C 2.257 178.973 176.600 0.193 0.000 0.993 161 E CA 0.972 57.450 56.400 0.130 0.000 0.819 161 E CB -0.033 29.712 29.700 0.074 0.000 0.745 161 E HN 0.549 nan 8.360 nan 0.000 0.477 162 L N -0.824 120.472 121.223 0.122 0.000 2.607 162 L HA 0.206 4.546 4.340 -0.000 0.000 0.228 162 L C 1.262 178.156 176.870 0.040 0.000 1.123 162 L CA 0.727 55.626 54.840 0.098 0.000 0.890 162 L CB -0.126 41.978 42.059 0.074 0.000 1.103 162 L HN 0.125 nan 8.230 nan 0.000 0.468 163 G N -0.455 108.364 108.800 0.032 0.000 2.539 163 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 163 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 163 G C -0.448 174.452 174.900 -0.001 0.000 1.233 163 G CA -0.250 44.858 45.100 0.012 0.000 0.936 163 G HN 0.185 nan 8.290 nan 0.000 0.571 164 D N 0.815 121.211 120.400 -0.007 0.000 2.312 164 D HA 0.390 5.030 4.640 -0.000 0.000 0.252 164 D C 0.760 177.046 176.300 -0.023 0.000 1.150 164 D CA -0.134 53.856 54.000 -0.016 0.000 0.870 164 D CB 1.615 42.407 40.800 -0.012 0.000 1.153 164 D HN 0.379 nan 8.370 nan 0.000 0.457 165 V N 4.029 123.919 119.914 -0.039 0.000 2.585 165 V HA 0.043 4.163 4.120 -0.000 0.000 0.296 165 V C 1.068 177.137 176.094 -0.041 0.000 1.035 165 V CA 0.353 62.621 62.300 -0.054 0.000 1.084 165 V CB 0.366 32.131 31.823 -0.097 0.000 0.953 165 V HN 0.355 nan 8.190 nan 0.000 0.483 172 F N 1.743 121.612 119.950 -0.136 0.000 3.090 172 F HA 0.765 5.292 4.527 0.000 0.000 0.381 172 F C -1.689 173.907 175.800 -0.339 0.000 1.231 172 F CA -0.423 57.493 58.000 -0.140 0.000 1.177 172 F CB 1.558 40.531 39.000 -0.045 0.000 1.598 172 F HN 0.847 nan 8.300 nan 0.000 0.589 173 A N 4.981 127.739 122.820 -0.104 0.000 2.466 173 A HA 0.637 4.957 4.320 -0.000 0.000 0.291 173 A C -1.179 176.293 177.584 -0.188 0.000 1.234 173 A CA -0.499 51.217 52.037 -0.535 0.000 0.752 173 A CB -0.068 17.951 19.000 -1.635 0.000 1.153 173 A HN 0.860 nan 8.150 nan 0.000 0.458 174 H N -0.587 118.450 119.070 -0.055 0.000 2.630 174 H HA 0.787 5.343 4.556 -0.000 0.000 0.343 174 H C 0.702 175.997 175.328 -0.055 0.000 1.232 174 H CA -0.396 55.658 56.048 0.010 0.000 1.294 174 H CB 1.673 31.551 29.762 0.193 0.000 1.746 174 H HN 0.346 nan 8.280 nan 0.000 0.593 175 G N -0.516 108.270 108.800 -0.023 0.000 3.735 175 G HA2 0.047 4.007 3.960 -0.000 0.000 0.283 175 G HA3 0.047 4.007 3.960 -0.000 0.000 0.283 175 G C -0.038 174.849 174.900 -0.021 0.000 1.007 175 G CA -0.347 44.709 45.100 -0.074 0.000 0.821 175 G HN 0.482 nan 8.290 nan 0.000 0.505 176 F N 0.627 120.726 119.950 0.249 0.000 2.250 176 F HA 0.003 4.530 4.527 0.000 0.000 0.301 176 F C 1.949 177.680 175.800 -0.115 0.000 1.077 176 F CA 0.940 58.946 58.000 0.009 0.000 1.348 176 F CB 0.203 39.115 39.000 -0.146 0.000 1.040 176 F HN 0.250 nan 8.300 nan 0.000 0.509 177 H N -1.806 117.482 119.070 0.364 0.000 2.488 177 H HA 0.285 4.841 4.556 0.000 0.000 0.294 177 H C 1.806 177.224 175.328 0.151 0.000 1.088 177 H CA -0.032 56.163 56.048 0.244 0.000 1.086 177 H CB 0.011 29.939 29.762 0.277 0.000 1.569 177 H HN 0.070 nan 8.280 nan 0.000 0.548 178 S N 0.319 116.128 115.700 0.181 0.000 2.419 178 S HA -0.009 4.461 4.470 -0.000 0.000 0.233 178 S C 1.450 176.120 174.600 0.116 0.000 1.016 178 S CA 0.817 59.083 58.200 0.111 0.000 0.974 178 S CB 0.232 63.460 63.200 0.047 0.000 0.786 178 S HN 0.543 nan 8.310 nan 0.000 0.492 199 P HA 0.158 nan 4.420 nan 0.000 0.231 199 P C 0.626 177.832 177.300 -0.157 0.000 1.168 199 P CA 1.408 64.363 63.100 -0.242 0.000 0.779 199 P CB 0.459 32.056 31.700 -0.170 0.000 0.844 200 S N -2.480 113.139 115.700 -0.135 0.000 2.688 200 S HA 0.426 4.896 4.470 -0.000 0.000 0.275 200 S C -0.317 174.317 174.600 0.057 0.000 1.175 200 S CA -0.651 57.525 58.200 -0.040 0.000 0.818 200 S CB 1.371 64.549 63.200 -0.037 0.000 1.157 200 S HN -0.039 nan 8.310 nan 0.000 0.482 201 Y N 0.864 121.134 120.300 -0.051 0.000 3.052 201 Y HA 0.350 4.900 4.550 -0.000 0.000 0.176 201 Y C 2.143 178.050 175.900 0.011 0.000 0.916 201 Y CA 1.544 59.629 58.100 -0.024 0.000 1.720 201 Y CB -0.725 37.712 38.460 -0.037 0.000 1.299 201 Y HN 0.622 nan 8.280 nan 0.000 0.428 202 V N 0.700 120.218 119.914 -0.661 0.000 2.490 202 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 202 V C 2.163 178.131 176.094 -0.209 0.000 1.061 202 V CA 2.058 63.991 62.300 -0.613 0.000 1.064 202 V CB -1.340 30.176 31.823 -0.512 0.000 0.670 202 V HN 0.504 nan 8.190 nan 0.000 0.461 203 L N 1.270 122.452 121.223 -0.068 0.000 2.012 203 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 203 L C 2.788 179.802 176.870 0.240 0.000 1.073 203 L CA 2.109 57.017 54.840 0.113 0.000 0.748 203 L CB -1.123 40.930 42.059 -0.010 0.000 0.891 203 L HN 0.517 nan 8.230 nan 0.000 0.431 204 G N -1.423 107.461 108.800 0.141 0.000 2.453 204 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 204 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 204 G C 1.152 176.122 174.900 0.116 0.000 1.147 204 G CA 0.659 45.871 45.100 0.188 0.000 0.802 204 G HN 0.327 nan 8.290 nan 0.000 0.535 205 D N -0.025 120.391 120.400 0.027 0.000 2.117 205 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 205 D C 2.590 178.843 176.300 -0.078 0.000 0.982 205 D CA 1.975 55.976 54.000 0.002 0.000 0.828 205 D CB 0.181 40.956 40.800 -0.042 0.000 0.967 205 D HN 0.293 nan 8.370 nan 0.000 0.464 206 V N -3.749 116.046 119.914 -0.199 0.000 3.250 206 V HA 0.458 4.578 4.120 -0.000 0.000 0.240 206 V C 2.236 178.316 176.094 -0.023 0.000 1.275 206 V CA 0.543 62.611 62.300 -0.387 0.000 1.206 206 V CB -0.414 30.823 31.823 -0.978 0.000 0.976 206 V HN 0.109 nan 8.190 nan 0.000 0.467 207 G N 2.280 111.107 108.800 0.045 0.000 2.469 207 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 207 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 207 G C 1.627 176.516 174.900 -0.017 0.000 1.150 207 G CA 2.349 47.544 45.100 0.159 0.000 0.763 207 G HN 0.728 nan 8.290 nan 0.000 0.561 208 T N -2.480 112.088 114.554 0.024 0.000 3.051 208 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 208 T C 1.934 176.577 174.700 -0.096 0.000 1.127 208 T CA 1.256 63.285 62.100 -0.118 0.000 1.107 208 T CB -0.357 68.576 68.868 0.108 0.000 0.898 208 T HN 0.338 nan 8.240 nan 0.000 0.517 209 H N 2.564 121.767 119.070 0.220 0.000 2.276 209 H HA 0.070 4.626 4.556 0.000 0.000 0.301 209 H C -0.387 175.050 175.328 0.182 0.000 1.073 209 H CA 1.080 57.346 56.048 0.364 0.000 1.311 209 H CB -1.400 28.752 29.762 0.650 0.000 1.379 209 H HN 0.362 nan 8.280 nan 0.000 0.494 210 P HA -0.106 nan 4.420 nan 0.000 0.218 210 P C 1.868 179.148 177.300 -0.034 0.000 1.149 210 P CA 0.604 63.772 63.100 0.114 0.000 0.817 210 P CB -0.075 31.696 31.700 0.119 0.000 0.785 211 L N -1.334 119.790 121.223 -0.165 0.000 2.042 211 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 211 L C 2.358 179.080 176.870 -0.248 0.000 1.076 211 L CA 1.851 56.491 54.840 -0.333 0.000 0.749 211 L CB -1.400 40.245 42.059 -0.691 0.000 0.893 211 L HN -0.086 nan 8.230 nan 0.000 0.432 212 Y N -0.584 119.497 120.300 -0.365 0.000 2.293 212 Y HA -0.166 4.384 4.550 0.000 0.000 0.291 212 Y C 2.147 177.943 175.900 -0.174 0.000 1.137 212 Y CA 1.415 59.298 58.100 -0.361 0.000 1.202 212 Y CB -0.234 37.855 38.460 -0.619 0.000 0.990 212 Y HN 0.174 nan 8.280 nan 0.000 0.537 213 L N -0.391 120.690 121.223 -0.237 0.000 2.046 213 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 213 L C 2.688 179.380 176.870 -0.297 0.000 1.077 213 L CA 1.788 56.469 54.840 -0.264 0.000 0.747 213 L CB -0.919 41.084 42.059 -0.093 0.000 0.896 213 L HN 0.362 nan 8.230 nan 0.000 0.432 214 S N -0.654 114.914 115.700 -0.221 0.000 2.402 214 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 214 S C 1.806 176.261 174.600 -0.242 0.000 1.021 214 S CA 1.168 59.256 58.200 -0.186 0.000 0.974 214 S CB -0.235 62.899 63.200 -0.110 0.000 0.800 214 S HN 0.401 nan 8.310 nan 0.000 0.484 215 E N 1.888 121.900 120.200 -0.312 0.000 2.110 215 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 215 E C 0.746 177.137 176.600 -0.348 0.000 0.988 215 E CA 0.699 56.920 56.400 -0.298 0.000 0.804 215 E CB -0.677 28.852 29.700 -0.284 0.000 0.745 215 E HN 0.441 nan 8.360 nan 0.000 0.458 219 P HA -0.132 nan 4.420 nan 0.000 0.219 219 P C 0.336 177.593 177.300 -0.071 0.000 1.146 219 P CA 1.240 64.282 63.100 -0.096 0.000 0.808 219 P CB 0.423 32.075 31.700 -0.080 0.000 0.779 220 D N -0.778 119.575 120.400 -0.078 0.000 2.349 220 D HA 0.056 4.696 4.640 -0.000 0.000 0.215 220 D C 0.752 177.012 176.300 -0.067 0.000 1.016 220 D CA -0.002 53.963 54.000 -0.058 0.000 0.870 220 D CB -0.104 40.664 40.800 -0.052 0.000 0.917 220 D HN 0.166 nan 8.370 nan 0.000 0.524 221 L N 1.475 122.629 121.223 -0.115 0.000 2.360 221 L HA 0.122 4.462 4.340 -0.000 0.000 0.276 221 L C 0.108 176.954 176.870 -0.040 0.000 1.121 221 L CA 0.382 55.129 54.840 -0.156 0.000 0.845 221 L CB 0.390 42.218 42.059 -0.384 0.000 1.143 221 L HN -0.309 nan 8.230 nan 0.000 0.452 222 K N 5.760 126.190 120.400 0.049 0.000 2.323 222 K HA 0.488 4.808 4.320 -0.000 0.000 0.259 222 K C -0.835 175.864 176.600 0.164 0.000 0.947 222 K CA -0.618 55.724 56.287 0.091 0.000 0.819 222 K CB 1.739 34.284 32.500 0.075 0.000 1.109 222 K HN 0.474 nan 8.250 nan 0.000 0.429 223 I N 3.335 123.919 120.570 0.023 0.000 2.533 223 I HA -0.039 4.131 4.170 -0.000 0.000 0.284 223 I C 1.289 177.412 176.117 0.010 0.000 1.109 223 I CA 0.081 61.315 61.300 -0.111 0.000 1.412 223 I CB 0.754 38.409 38.000 -0.576 0.000 1.396 223 I HN 0.594 nan 8.210 nan 0.000 0.543 224 K N 6.850 127.267 120.400 0.029 0.000 2.121 224 K HA 0.152 4.472 4.320 -0.000 0.000 0.203 224 K C 0.185 176.841 176.600 0.094 0.000 1.041 224 K CA 0.989 57.313 56.287 0.062 0.000 0.969 224 K CB 0.386 32.890 32.500 0.006 0.000 0.799 224 K HN 0.726 nan 8.250 nan 0.000 0.456 225 R N -0.711 119.830 120.500 0.069 0.000 2.692 225 R HA 0.508 4.848 4.340 -0.000 0.000 0.269 225 R C -1.480 174.986 176.300 0.277 0.000 1.030 225 R CA -1.030 55.163 56.100 0.156 0.000 0.882 225 R CB 0.806 31.144 30.300 0.063 0.000 1.250 225 R HN 0.023 nan 8.270 nan 0.000 0.465 229 S N 4.298 119.991 115.700 -0.011 0.000 2.659 229 S HA 0.821 5.291 4.470 -0.000 0.000 0.312 229 S C -0.586 174.041 174.600 0.044 0.000 1.114 229 S CA -0.567 57.648 58.200 0.025 0.000 1.063 229 S CB 0.438 63.692 63.200 0.090 0.000 0.996 229 S HN 0.997 nan 8.310 nan 0.000 0.478 230 R N 2.805 123.291 120.500 -0.024 0.000 2.740 230 R HA 0.803 5.143 4.340 -0.000 0.000 0.282 230 R C -1.400 174.844 176.300 -0.094 0.000 0.969 230 R CA -0.953 55.114 56.100 -0.054 0.000 0.918 230 R CB 1.057 31.313 30.300 -0.075 0.000 1.175 230 R HN 0.443 nan 8.270 nan 0.000 0.464 231 Q N 0.458 120.171 119.800 -0.146 0.000 2.451 231 Q HA 0.439 4.779 4.340 -0.000 0.000 0.281 231 Q C -1.236 174.601 176.000 -0.271 0.000 1.099 231 Q CA -0.936 54.680 55.803 -0.312 0.000 0.806 231 Q CB 2.743 31.056 28.738 -0.708 0.000 1.419 231 Q HN 0.664 nan 8.270 nan 0.000 0.427 232 S N 1.248 116.771 115.700 -0.296 0.000 2.406 232 S HA 0.319 4.789 4.470 -0.000 0.000 0.224 232 S C -0.286 174.221 174.600 -0.156 0.000 1.426 232 S CA -0.373 57.745 58.200 -0.135 0.000 1.179 232 S CB -0.197 62.955 63.200 -0.080 0.000 1.042 232 S HN 0.508 nan 8.310 nan 0.000 0.479 233 F N 1.297 121.273 119.950 0.043 0.000 2.216 233 F HA -0.007 4.520 4.527 0.000 0.000 0.300 233 F C 1.279 177.103 175.800 0.039 0.000 1.085 233 F CA 0.641 58.668 58.000 0.045 0.000 1.326 233 F CB 0.061 39.096 39.000 0.057 0.000 1.027 233 F HN 0.262 nan 8.300 nan 0.000 0.497 234 V N 1.001 121.033 119.914 0.195 0.000 2.284 234 V HA 0.297 4.417 4.120 -0.000 0.000 0.260 234 V C 1.162 177.290 176.094 0.057 0.000 1.084 234 V CA -0.177 62.194 62.300 0.118 0.000 0.894 234 V CB -0.015 31.869 31.823 0.102 0.000 1.119 234 V HN 0.289 nan 8.190 nan 0.000 0.484 235 A N 4.318 127.163 122.820 0.042 0.000 1.954 235 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 235 A C 2.431 180.010 177.584 -0.007 0.000 1.199 235 A CA 2.675 54.715 52.037 0.006 0.000 0.657 235 A CB -0.671 18.334 19.000 0.009 0.000 0.823 235 A HN 1.042 nan 8.150 nan 0.000 0.463 236 S N -0.442 115.257 115.700 -0.003 0.000 2.462 236 S HA -0.198 4.272 4.470 -0.000 0.000 0.243 236 S C 1.716 176.296 174.600 -0.033 0.000 1.003 236 S CA 1.395 59.586 58.200 -0.016 0.000 0.970 236 S CB -0.459 62.733 63.200 -0.013 0.000 0.762 236 S HN 0.687 nan 8.310 nan 0.000 0.510 237 R N 1.380 121.860 120.500 -0.033 0.000 2.240 237 R HA 0.366 4.706 4.340 -0.000 0.000 0.203 237 R C 1.121 177.392 176.300 -0.049 0.000 1.011 237 R CA 0.437 56.505 56.100 -0.054 0.000 1.007 237 R CB -0.405 29.866 30.300 -0.048 0.000 0.911 237 R HN 0.489 nan 8.270 nan 0.000 0.468 238 A N 2.842 125.637 122.820 -0.041 0.000 2.587 238 A HA 0.019 4.339 4.320 -0.000 0.000 0.233 238 A C -1.247 176.307 177.584 -0.049 0.000 1.049 238 A CA -0.628 51.381 52.037 -0.047 0.000 0.754 238 A CB -0.014 18.958 19.000 -0.047 0.000 0.977 238 A HN 0.135 nan 8.150 nan 0.000 0.509 239 P HA 0.107 nan 4.420 nan 0.000 0.249 239 P C -0.141 177.129 177.300 -0.049 0.000 1.229 239 P CA 0.211 63.279 63.100 -0.054 0.000 0.788 239 P CB -0.024 31.642 31.700 -0.056 0.000 1.072 240 L N 2.280 123.479 121.223 -0.041 0.000 2.462 240 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 240 L C 1.266 178.158 176.870 0.037 0.000 1.166 240 L CA -0.195 54.642 54.840 -0.004 0.000 0.880 240 L CB 0.154 42.206 42.059 -0.011 0.000 1.142 240 L HN 0.071 nan 8.230 nan 0.000 0.473 241 E N 3.419 123.649 120.200 0.051 0.000 2.331 241 E HA 0.058 4.408 4.350 -0.000 0.000 0.272 241 E C -0.548 176.141 176.600 0.148 0.000 1.036 241 E CA -0.600 55.828 56.400 0.045 0.000 0.864 241 E CB 1.512 31.199 29.700 -0.021 0.000 1.035 241 E HN 0.627 nan 8.360 nan 0.000 0.408 242 D N 1.794 122.284 120.400 0.150 0.000 2.431 242 D HA 0.120 4.760 4.640 -0.000 0.000 0.213 242 D C -0.224 176.141 176.300 0.109 0.000 1.130 242 D CA -0.332 53.793 54.000 0.209 0.000 0.834 242 D CB 0.131 41.108 40.800 0.295 0.000 0.985 242 D HN 0.409 nan 8.370 nan 0.000 0.504 243 N N -0.031 118.717 118.700 0.079 0.000 2.431 243 N HA 0.520 5.260 4.740 -0.000 0.000 0.275 243 N C -2.034 173.448 175.510 -0.046 0.000 1.091 243 N CA -0.383 52.710 53.050 0.071 0.000 0.922 243 N CB 2.137 40.837 38.487 0.355 0.000 1.666 243 N HN 0.095 nan 8.380 nan 0.000 0.484 244 A N 2.201 124.944 122.820 -0.128 0.000 2.589 244 A HA 0.615 4.935 4.320 -0.000 0.000 0.296 244 A C -2.296 175.187 177.584 -0.169 0.000 1.062 244 A CA -0.453 51.496 52.037 -0.146 0.000 0.686 244 A CB 0.977 19.941 19.000 -0.061 0.000 1.282 244 A HN 0.533 nan 8.150 nan 0.000 0.404 245 Y N 0.372 120.766 120.300 0.156 0.000 2.364 245 Y HA 0.667 5.217 4.550 -0.000 0.000 0.340 245 Y C 0.389 176.329 175.900 0.066 0.000 0.975 245 Y CA -0.435 57.748 58.100 0.138 0.000 1.089 245 Y CB 2.653 41.137 38.460 0.040 0.000 1.192 245 Y HN 0.528 nan 8.280 nan 0.000 0.454 246 T N 4.949 119.655 114.554 0.252 0.000 2.847 246 T HA 0.475 4.825 4.350 -0.000 0.000 0.291 246 T C -0.955 173.837 174.700 0.153 0.000 0.998 246 T CA -0.473 61.724 62.100 0.162 0.000 0.967 246 T CB 1.022 70.046 68.868 0.260 0.000 0.954 246 T HN 0.395 nan 8.240 nan 0.000 0.441 250 Y N 0.983 121.299 120.300 0.027 0.000 2.301 250 Y HA 0.202 4.752 4.550 -0.000 0.000 0.325 250 Y C 0.854 176.748 175.900 -0.010 0.000 1.203 250 Y CA -0.327 57.773 58.100 -0.000 0.000 1.255 250 Y CB 0.764 39.222 38.460 -0.004 0.000 1.232 250 Y HN 0.408 nan 8.280 nan 0.000 0.501 251 E N 0.839 121.137 120.200 0.163 0.000 2.366 251 E HA 0.305 4.655 4.350 -0.000 0.000 0.266 251 E C 0.622 177.266 176.600 0.073 0.000 1.015 251 E CA 1.138 57.587 56.400 0.082 0.000 0.906 251 E CB 0.137 29.876 29.700 0.065 0.000 0.979 251 E HN 0.916 nan 8.360 nan 0.000 0.443 252 G N 2.202 111.031 108.800 0.047 0.000 2.255 252 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.196 252 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.196 252 G C 0.838 175.761 174.900 0.037 0.000 0.998 252 G CA -0.116 45.004 45.100 0.033 0.000 0.656 252 G HN 1.148 nan 8.290 nan 0.000 0.490 253 G N -0.343 108.492 108.800 0.057 0.000 2.284 253 G HA2 0.259 4.218 3.960 -0.000 0.000 0.216 253 G HA3 0.259 4.218 3.960 -0.000 0.000 0.216 253 G C 1.252 176.209 174.900 0.095 0.000 1.009 253 G CA 1.195 46.328 45.100 0.055 0.000 0.625 253 G HN 2.223 nan 8.290 nan 0.000 0.501 259 W N 5.210 126.598 121.300 0.147 0.000 2.329 259 W HA 0.780 5.440 4.660 -0.000 0.000 0.312 259 W C -0.214 176.346 176.519 0.069 0.000 1.054 259 W CA -0.698 56.699 57.345 0.086 0.000 1.245 259 W CB 1.619 31.137 29.460 0.098 0.000 1.255 259 W HN 0.522 nan 8.180 nan 0.000 0.436 260 S N 4.323 119.979 115.700 -0.073 0.000 2.451 260 S HA 0.726 5.196 4.470 -0.000 0.000 0.301 260 S C -0.773 173.554 174.600 -0.454 0.000 1.116 260 S CA -0.611 57.449 58.200 -0.234 0.000 1.093 260 S CB 1.754 64.936 63.200 -0.030 0.000 1.017 260 S HN 0.382 nan 8.310 nan 0.000 0.482 261 S N 0.710 116.068 115.700 -0.570 0.000 2.543 261 S HA 0.641 5.111 4.470 -0.000 0.000 0.274 261 S C -0.410 173.853 174.600 -0.562 0.000 1.149 261 S CA -0.174 57.730 58.200 -0.494 0.000 0.866 261 S CB 1.259 64.107 63.200 -0.587 0.000 1.111 261 S HN 0.842 nan 8.310 nan 0.000 0.457 262 A N 1.986 124.561 122.820 -0.408 0.000 2.508 262 A HA 0.424 4.744 4.320 -0.000 0.000 0.250 262 A C 0.758 178.238 177.584 -0.172 0.000 1.208 262 A CA 0.609 52.325 52.037 -0.535 0.000 0.960 262 A CB 0.038 19.073 19.000 0.060 0.000 1.099 262 A HN 1.506 nan 8.150 nan 0.000 0.542 263 V N -2.251 117.605 119.914 -0.096 0.000 2.988 263 V HA 0.329 4.449 4.120 -0.000 0.000 0.356 263 V C -0.130 175.949 176.094 -0.025 0.000 1.380 263 V CA -0.132 62.165 62.300 -0.005 0.000 1.184 263 V CB -0.584 31.274 31.823 0.059 0.000 1.204 263 V HN 0.294 nan 8.190 nan 0.000 0.530 264 N N 3.109 121.772 118.700 -0.061 0.000 2.968 264 N HA 0.421 5.161 4.740 -0.000 0.000 0.271 264 N C 0.589 176.098 175.510 -0.003 0.000 1.174 264 N CA 0.496 53.565 53.050 0.031 0.000 1.096 264 N CB 0.434 38.901 38.487 -0.033 0.000 1.403 264 N HN 0.713 nan 8.380 nan 0.000 0.522 265 A N 1.469 124.284 122.820 -0.007 0.000 2.583 265 A HA 0.379 4.699 4.320 -0.000 0.000 0.249 265 A C 1.585 179.154 177.584 -0.025 0.000 1.035 265 A CA 0.777 52.798 52.037 -0.026 0.000 0.777 265 A CB -0.754 18.235 19.000 -0.019 0.000 0.942 265 A HN 1.104 nan 8.150 nan 0.000 0.516 266 G N 1.226 109.989 108.800 -0.061 0.000 2.213 266 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.236 266 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.236 266 G C 0.777 175.650 174.900 -0.045 0.000 0.991 266 G CA 0.848 45.919 45.100 -0.048 0.000 0.629 266 G HN 1.778 nan 8.290 nan 0.000 0.517 270 G N 2.677 111.683 108.800 0.344 0.000 2.295 270 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.287 270 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.287 270 G C 0.027 174.895 174.900 -0.053 0.000 1.055 270 G CA 1.150 46.350 45.100 0.166 0.000 0.922 270 G HN 0.505 nan 8.290 nan 0.000 0.503 271 Q N -0.131 119.546 119.800 -0.205 0.000 2.322 271 Q HA 0.612 4.952 4.340 -0.000 0.000 0.256 271 Q C 0.088 176.057 176.000 -0.051 0.000 0.960 271 Q CA -0.309 55.229 55.803 -0.442 0.000 0.934 271 Q CB 0.477 28.550 28.738 -1.108 0.000 1.200 271 Q HN 0.461 nan 8.270 nan 0.000 0.435 272 K N 3.842 124.247 120.400 0.007 0.000 2.512 272 K HA 0.613 4.933 4.320 -0.000 0.000 0.263 272 K C -1.442 175.251 176.600 0.154 0.000 0.966 272 K CA -0.861 55.482 56.287 0.093 0.000 0.851 272 K CB 2.242 34.722 32.500 -0.033 0.000 1.395 272 K HN 0.651 nan 8.250 nan 0.000 0.440 273 I N 1.000 121.698 120.570 0.213 0.000 2.571 273 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 273 I C -1.636 174.584 176.117 0.171 0.000 1.115 273 I CA -0.561 60.850 61.300 0.185 0.000 1.045 273 I CB 1.632 39.731 38.000 0.165 0.000 1.238 273 I HN 0.571 nan 8.210 nan 0.000 0.424 274 R N 6.950 127.536 120.500 0.143 0.000 2.513 274 R HA 0.695 5.035 4.340 -0.000 0.000 0.301 274 R C -2.069 174.257 176.300 0.044 0.000 0.968 274 R CA -0.546 55.615 56.100 0.102 0.000 0.872 274 R CB 1.953 32.311 30.300 0.097 0.000 1.177 274 R HN 0.478 nan 8.270 nan 0.000 0.444 275 V N 6.874 126.804 119.914 0.026 0.000 2.347 275 V HA 0.395 4.515 4.120 -0.000 0.000 0.280 275 V C 0.098 176.174 176.094 -0.030 0.000 1.021 275 V CA -0.598 61.692 62.300 -0.017 0.000 0.847 275 V CB 1.463 33.277 31.823 -0.015 0.000 0.990 275 V HN 0.674 nan 8.190 nan 0.000 0.444 276 I N 4.636 125.157 120.570 -0.082 0.000 2.330 276 I HA 0.632 4.802 4.170 -0.000 0.000 0.289 276 I C 0.860 176.945 176.117 -0.053 0.000 1.001 276 I CA 0.019 61.273 61.300 -0.077 0.000 1.193 276 I CB 1.464 39.381 38.000 -0.138 0.000 1.345 276 I HN 0.705 nan 8.210 nan 0.000 0.461 277 G N 2.503 111.286 108.800 -0.028 0.000 2.667 277 G HA2 0.347 4.307 3.960 -0.000 0.000 0.310 277 G HA3 0.347 4.307 3.960 -0.000 0.000 0.310 277 G C 0.754 175.643 174.900 -0.018 0.000 1.259 277 G CA -0.255 44.833 45.100 -0.020 0.000 1.019 277 G HN 0.600 nan 8.290 nan 0.000 0.496 278 S N -1.011 114.681 115.700 -0.013 0.000 2.442 278 S HA -0.138 4.332 4.470 -0.000 0.000 0.236 278 S C 1.908 176.499 174.600 -0.016 0.000 1.007 278 S CA 1.336 59.528 58.200 -0.013 0.000 0.965 278 S CB -0.054 63.141 63.200 -0.008 0.000 0.773 278 S HN 0.617 nan 8.310 nan 0.000 0.504 279 R N 1.277 121.769 120.500 -0.013 0.000 2.221 279 R HA 0.553 4.893 4.340 -0.000 0.000 0.195 279 R C 0.352 176.623 176.300 -0.049 0.000 0.956 279 R CA 0.793 56.880 56.100 -0.021 0.000 1.064 279 R CB 0.531 30.830 30.300 -0.000 0.000 1.049 279 R HN 0.446 nan 8.270 nan 0.000 0.534 280 A N -0.409 122.389 122.820 -0.036 0.000 2.564 280 A HA 0.645 4.965 4.320 -0.000 0.000 0.291 280 A C -1.364 176.209 177.584 -0.019 0.000 1.102 280 A CA -0.694 51.293 52.037 -0.083 0.000 0.660 280 A CB 1.692 20.583 19.000 -0.182 0.000 1.283 280 A HN 0.137 nan 8.150 nan 0.000 0.430 281 S N -0.978 114.704 115.700 -0.029 0.000 2.634 281 S HA 0.823 5.293 4.470 -0.000 0.000 0.296 281 S C -1.216 173.459 174.600 0.124 0.000 1.104 281 S CA -0.472 57.747 58.200 0.031 0.000 0.920 281 S CB 1.516 64.714 63.200 -0.003 0.000 1.111 281 S HN 1.616 nan 8.310 nan 0.000 0.493 282 L N -0.299 121.010 121.223 0.142 0.000 2.409 282 L HA 0.896 5.236 4.340 -0.000 0.000 0.262 282 L C -0.813 176.147 176.870 0.150 0.000 0.992 282 L CA -0.498 54.461 54.840 0.197 0.000 0.817 282 L CB 1.628 43.812 42.059 0.209 0.000 1.350 282 L HN 0.722 nan 8.230 nan 0.000 0.411 283 E N 1.114 121.422 120.200 0.180 0.000 2.321 283 E HA 0.517 4.867 4.350 -0.000 0.000 0.278 283 E C -2.361 174.410 176.600 0.285 0.000 0.902 283 E CA -0.525 55.990 56.400 0.192 0.000 0.758 283 E CB 1.871 31.649 29.700 0.129 0.000 1.213 283 E HN 0.738 nan 8.360 nan 0.000 0.426 284 W N 5.650 127.003 121.300 0.089 0.000 2.915 284 W HA 0.604 5.264 4.660 0.000 0.000 0.337 284 W C -2.049 174.572 176.519 0.170 0.000 1.102 284 W CA -0.603 56.806 57.345 0.107 0.000 1.224 284 W CB 1.353 30.851 29.460 0.063 0.000 1.416 284 W HN 0.520 nan 8.180 nan 0.000 0.503 285 W N 8.133 128.981 121.300 -0.755 0.000 2.619 285 W HA 0.223 4.882 4.660 -0.000 0.000 0.327 285 W C 1.035 176.754 176.519 -1.335 0.000 1.027 285 W CA -1.463 55.443 57.345 -0.732 0.000 1.233 285 W CB 1.061 30.282 29.460 -0.398 0.000 1.370 285 W HN 0.574 nan 8.180 nan 0.000 0.453 286 D N 2.031 121.829 120.400 -1.002 0.000 2.265 286 D HA -0.256 4.384 4.640 -0.000 0.000 0.208 286 D C 0.711 176.536 176.300 -0.791 0.000 0.977 286 D CA 1.563 54.967 54.000 -0.993 0.000 0.871 286 D CB -0.126 40.456 40.800 -0.364 0.000 0.925 286 D HN 0.730 nan 8.370 nan 0.000 0.485 287 E N -0.557 118.969 120.200 -1.123 0.000 2.435 287 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 287 E C 0.438 176.439 176.600 -0.997 0.000 1.029 287 E CA 0.197 55.959 56.400 -1.064 0.000 0.865 287 E CB 0.325 29.230 29.700 -1.324 0.000 0.833 287 E HN 0.104 nan 8.360 nan 0.000 0.510 288 R N 0.706 120.585 120.500 -1.035 0.000 2.701 288 R HA 0.127 4.467 4.340 -0.000 0.000 0.281 288 R C -2.138 173.803 176.300 -0.598 0.000 1.367 288 R CA -1.218 54.492 56.100 -0.650 0.000 1.510 288 R CB 0.503 30.493 30.300 -0.516 0.000 1.306 288 R HN 0.084 nan 8.270 nan 0.000 0.682 289 P HA -0.138 nan 4.420 nan 0.000 0.221 289 P C 0.134 177.476 177.300 0.069 0.000 1.145 289 P CA 1.120 63.995 63.100 -0.375 0.000 0.795 289 P CB 0.259 31.587 31.700 -0.620 0.000 0.775 290 N N -1.466 117.231 118.700 -0.004 0.000 2.398 290 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 290 N C 0.268 175.842 175.510 0.106 0.000 1.122 290 N CA -0.022 53.083 53.050 0.091 0.000 0.866 290 N CB 0.015 38.535 38.487 0.056 0.000 0.970 290 N HN 0.226 nan 8.380 nan 0.000 0.462 291 Q N 0.480 120.330 119.800 0.082 0.000 2.387 291 Q HA 0.623 4.963 4.340 -0.000 0.000 0.273 291 Q C -1.596 174.526 176.000 0.203 0.000 1.089 291 Q CA -0.701 55.171 55.803 0.116 0.000 0.824 291 Q CB 2.670 31.444 28.738 0.059 0.000 1.367 291 Q HN 0.034 nan 8.270 nan 0.000 0.443 292 L N 0.351 121.707 121.223 0.223 0.000 2.476 292 L HA 0.615 4.955 4.340 -0.000 0.000 0.269 292 L C -1.135 175.861 176.870 0.211 0.000 0.965 292 L CA -0.153 54.850 54.840 0.271 0.000 0.845 292 L CB 2.261 44.474 42.059 0.256 0.000 1.259 292 L HN 0.583 nan 8.230 nan 0.000 0.403 293 S N 4.297 120.120 115.700 0.204 0.000 2.523 293 S HA 0.593 5.063 4.470 -0.000 0.000 0.275 293 S C -0.926 173.827 174.600 0.255 0.000 1.281 293 S CA -0.213 58.097 58.200 0.184 0.000 1.050 293 S CB 0.221 63.501 63.200 0.134 0.000 0.937 293 S HN 0.467 nan 8.310 nan 0.000 0.492 294 F N 4.076 124.048 119.950 0.037 0.000 2.496 294 F HA 0.476 5.003 4.527 0.000 0.000 0.341 294 F C -0.771 175.031 175.800 0.004 0.000 1.134 294 F CA -1.129 56.882 58.000 0.018 0.000 0.968 294 F CB 1.423 40.426 39.000 0.005 0.000 1.205 294 F HN 0.646 nan 8.300 nan 0.000 0.436 295 E N 5.608 125.647 120.200 -0.269 0.000 2.256 295 E HA 0.350 4.700 4.350 -0.000 0.000 0.243 295 E C -1.034 175.318 176.600 -0.412 0.000 0.925 295 E CA -0.637 55.580 56.400 -0.306 0.000 0.748 295 E CB 1.832 31.460 29.700 -0.120 0.000 1.206 295 E HN 0.312 nan 8.360 nan 0.000 0.428 296 V N 3.239 122.816 119.914 -0.561 0.000 2.470 296 V HA 0.001 4.121 4.120 -0.000 0.000 0.276 296 V C 0.434 176.399 176.094 -0.216 0.000 1.040 296 V CA -0.428 61.627 62.300 -0.409 0.000 1.008 296 V CB 0.845 32.423 31.823 -0.407 0.000 0.990 296 V HN 0.631 nan 8.190 nan 0.000 0.477 297 Q N 4.020 123.731 119.800 -0.148 0.000 2.263 297 Q HA 0.337 4.677 4.340 -0.000 0.000 0.289 297 Q C 1.135 177.086 176.000 -0.082 0.000 1.061 297 Q CA 1.424 57.170 55.803 -0.096 0.000 0.927 297 Q CB 0.268 28.966 28.738 -0.068 0.000 1.154 297 Q HN 1.134 nan 8.270 nan 0.000 0.378 298 G N 2.724 111.483 108.800 -0.068 0.000 2.175 298 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 298 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 298 G C -0.195 174.670 174.900 -0.059 0.000 0.982 298 G CA 0.250 45.318 45.100 -0.054 0.000 0.641 298 G HN 0.587 nan 8.290 nan 0.000 0.527 299 Q N -0.346 119.406 119.800 -0.081 0.000 2.496 299 Q HA 0.573 4.913 4.340 -0.000 0.000 0.286 299 Q C -2.728 173.222 176.000 -0.083 0.000 1.103 299 Q CA -1.730 54.025 55.803 -0.080 0.000 0.813 299 Q CB 1.068 29.745 28.738 -0.102 0.000 1.444 299 Q HN 0.151 nan 8.270 nan 0.000 0.443 300 P HA 0.187 nan 4.420 nan 0.000 0.271 300 P C -0.919 176.337 177.300 -0.072 0.000 1.220 300 P CA 0.032 63.099 63.100 -0.054 0.000 0.768 300 P CB 0.422 32.101 31.700 -0.035 0.000 0.848 301 A N 3.717 126.500 122.820 -0.061 0.000 2.507 301 A HA 0.111 4.431 4.320 -0.000 0.000 0.235 301 A C 0.083 177.650 177.584 -0.028 0.000 1.070 301 A CA 0.370 52.371 52.037 -0.061 0.000 0.768 301 A CB -0.105 18.876 19.000 -0.031 0.000 1.011 301 A HN 0.604 nan 8.150 nan 0.000 0.502 302 Q N -0.054 119.747 119.800 0.003 0.000 2.413 302 Q HA 0.583 4.923 4.340 -0.000 0.000 0.276 302 Q C -1.379 174.684 176.000 0.106 0.000 1.099 302 Q CA -0.767 55.072 55.803 0.061 0.000 0.814 302 Q CB 2.281 31.093 28.738 0.123 0.000 1.379 302 Q HN 0.596 nan 8.270 nan 0.000 0.436 303 I N 3.122 123.744 120.570 0.087 0.000 2.411 303 I HA 0.288 4.458 4.170 -0.000 0.000 0.284 303 I C -0.937 175.253 176.117 0.123 0.000 1.012 303 I CA -0.618 60.748 61.300 0.109 0.000 1.119 303 I CB 1.142 39.196 38.000 0.090 0.000 1.261 303 I HN 0.465 nan 8.210 nan 0.000 0.448 304 L N 6.221 127.540 121.223 0.160 0.000 2.334 304 L HA 0.388 4.728 4.340 -0.000 0.000 0.277 304 L C 0.644 177.669 176.870 0.258 0.000 1.075 304 L CA 0.014 55.002 54.840 0.246 0.000 0.804 304 L CB 0.486 42.684 42.059 0.232 0.000 1.174 304 L HN 0.393 nan 8.230 nan 0.000 0.438 305 E N 2.401 122.789 120.200 0.313 0.000 2.199 305 E HA 0.293 4.643 4.350 -0.000 0.000 0.269 305 E C -0.535 176.121 176.600 0.093 0.000 0.899 305 E CA -0.957 55.545 56.400 0.170 0.000 0.772 305 E CB 2.090 31.871 29.700 0.136 0.000 1.155 305 E HN 0.381 nan 8.360 nan 0.000 0.408 306 R N 1.038 121.591 120.500 0.089 0.000 2.638 306 R HA 0.174 4.514 4.340 -0.000 0.000 0.268 306 R C 0.540 176.844 176.300 0.007 0.000 1.006 306 R CA 1.299 57.438 56.100 0.065 0.000 1.088 306 R CB 0.042 30.401 30.300 0.099 0.000 0.950 306 R HN 0.753 nan 8.270 nan 0.000 0.419 310 Y N 1.541 121.841 120.300 -0.000 0.000 2.529 310 Y HA 0.650 5.200 4.550 -0.000 0.000 0.290 310 Y C 0.834 176.729 175.900 -0.009 0.000 1.177 310 Y CA -1.253 56.844 58.100 -0.005 0.000 1.305 310 Y CB -0.552 37.910 38.460 0.004 0.000 1.047 310 Y HN 0.049 nan 8.280 nan 0.000 0.522 311 L N 0.959 122.194 121.223 0.021 0.000 2.456 311 L HA 0.173 4.513 4.340 -0.000 0.000 0.257 311 L C 0.873 177.779 176.870 0.060 0.000 1.162 311 L CA -0.755 54.132 54.840 0.078 0.000 0.808 311 L CB 0.299 42.355 42.059 -0.007 0.000 1.136 311 L HN 0.236 nan 8.230 nan 0.000 0.466 312 H N 2.137 121.209 119.070 0.003 0.000 2.707 312 H HA 0.076 4.632 4.556 -0.000 0.000 0.359 312 H C -1.915 173.403 175.328 -0.015 0.000 1.113 312 H CA -1.460 54.583 56.048 -0.009 0.000 1.422 312 H CB 1.808 31.559 29.762 -0.018 0.000 1.443 312 H HN 0.287 nan 8.280 nan 0.000 0.591 313 P HA -0.155 nan 4.420 nan 0.000 0.216 313 P C 1.032 178.416 177.300 0.141 0.000 1.150 313 P CA 1.231 64.323 63.100 -0.013 0.000 0.843 313 P CB 0.375 32.007 31.700 -0.113 0.000 0.787 314 N N -0.864 118.059 118.700 0.373 0.000 2.453 314 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 314 N C 1.375 176.937 175.510 0.086 0.000 1.041 314 N CA 1.178 54.332 53.050 0.173 0.000 0.900 314 N CB -0.451 38.080 38.487 0.074 0.000 0.961 314 N HN 0.125 nan 8.380 nan 0.000 0.443 315 A N -0.472 122.410 122.820 0.104 0.000 2.308 315 A HA 0.266 4.586 4.320 -0.000 0.000 0.217 315 A C 1.893 179.498 177.584 0.035 0.000 1.216 315 A CA 0.006 52.072 52.037 0.049 0.000 0.864 315 A CB 0.121 19.150 19.000 0.049 0.000 0.902 315 A HN 0.141 nan 8.150 nan 0.000 0.499 316 L N -1.374 119.868 121.223 0.032 0.000 2.537 316 L HA 0.276 4.616 4.340 -0.000 0.000 0.224 316 L C 2.050 178.919 176.870 -0.000 0.000 1.065 316 L CA 0.223 55.065 54.840 0.004 0.000 0.860 316 L CB -0.068 41.981 42.059 -0.017 0.000 1.086 316 L HN 0.420 nan 8.230 nan 0.000 0.482 317 I N 0.574 121.151 120.570 0.011 0.000 2.315 317 I HA -0.327 3.843 4.170 -0.000 0.000 0.251 317 I C 1.545 177.651 176.117 -0.018 0.000 1.125 317 I CA 1.568 62.869 61.300 0.002 0.000 1.392 317 I CB 0.103 38.117 38.000 0.023 0.000 1.065 317 I HN 0.310 nan 8.210 nan 0.000 0.424 318 D N 0.647 121.040 120.400 -0.011 0.000 2.347 318 D HA -0.033 4.607 4.640 -0.000 0.000 0.213 318 D C 0.245 176.526 176.300 -0.031 0.000 0.985 318 D CA 0.339 54.321 54.000 -0.030 0.000 0.879 318 D CB -0.291 40.503 40.800 -0.010 0.000 0.919 318 D HN 0.357 nan 8.370 nan 0.000 0.526 319 D N 0.686 121.077 120.400 -0.016 0.000 2.571 319 D HA -0.043 4.597 4.640 -0.000 0.000 0.231 319 D C 1.178 177.459 176.300 -0.032 0.000 1.133 319 D CA 0.502 54.496 54.000 -0.010 0.000 0.862 319 D CB 0.836 41.631 40.800 -0.009 0.000 1.179 319 D HN 0.103 nan 8.370 nan 0.000 0.474 320 R N 1.219 121.704 120.500 -0.026 0.000 2.476 320 R HA 0.418 4.758 4.340 -0.000 0.000 0.276 320 R C 0.263 176.531 176.300 -0.054 0.000 0.941 320 R CA -0.185 55.888 56.100 -0.046 0.000 1.088 320 R CB 0.887 31.162 30.300 -0.042 0.000 1.216 320 R HN 0.429 nan 8.270 nan 0.000 0.533 321 I N -1.353 119.191 120.570 -0.043 0.000 2.947 321 I HA 0.330 4.500 4.170 -0.000 0.000 0.301 321 I C -0.758 175.348 176.117 -0.018 0.000 1.453 321 I CA -1.088 60.162 61.300 -0.082 0.000 0.984 321 I CB 1.774 39.691 38.000 -0.138 0.000 1.333 321 I HN 0.085 nan 8.210 nan 0.000 0.475 322 G N 2.584 111.379 108.800 -0.008 0.000 2.630 322 G HA2 0.403 4.363 3.960 -0.000 0.000 0.236 322 G HA3 0.403 4.363 3.960 -0.000 0.000 0.236 322 G C 0.299 175.332 174.900 0.222 0.000 1.248 322 G CA 0.221 45.393 45.100 0.119 0.000 0.844 322 G HN 0.948 nan 8.290 nan 0.000 0.588 323 G N -1.276 107.587 108.800 0.106 0.000 2.554 323 G HA2 0.513 4.473 3.960 -0.000 0.000 0.238 323 G HA3 0.513 4.473 3.960 -0.000 0.000 0.238 323 G C 1.215 176.139 174.900 0.039 0.000 1.259 323 G CA 0.536 45.674 45.100 0.063 0.000 0.843 323 G HN 2.007 nan 8.290 nan 0.000 0.582 324 G N 0.541 109.340 108.800 -0.001 0.000 2.358 324 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.224 324 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.224 324 G C 0.368 175.180 174.900 -0.147 0.000 1.073 324 G CA 0.477 45.517 45.100 -0.100 0.000 0.635 324 G HN 1.036 nan 8.290 nan 0.000 0.509 325 H N 3.333 122.408 119.070 0.008 0.000 2.690 325 H HA 0.497 5.053 4.556 0.000 0.000 0.314 325 H C -1.986 173.352 175.328 0.017 0.000 1.069 325 H CA -0.726 55.328 56.048 0.009 0.000 1.436 325 H CB 1.260 31.026 29.762 0.007 0.000 1.462 325 H HN 0.259 nan 8.280 nan 0.000 0.511 326 P HA 0.089 nan 4.420 nan 0.000 0.281 326 P C -0.429 176.931 177.300 0.101 0.000 1.252 326 P CA -0.279 62.870 63.100 0.083 0.000 0.778 326 P CB 1.500 33.225 31.700 0.041 0.000 0.895 327 E N 0.905 121.174 120.200 0.115 0.000 2.232 327 E HA 0.623 4.973 4.350 -0.000 0.000 0.265 327 E C 0.329 177.034 176.600 0.175 0.000 1.001 327 E CA -0.823 55.659 56.400 0.137 0.000 0.870 327 E CB 1.548 31.336 29.700 0.146 0.000 1.175 327 E HN 0.598 nan 8.360 nan 0.000 0.407 328 G N 0.120 109.044 108.800 0.208 0.000 3.176 328 G HA2 0.225 4.185 3.960 -0.000 0.000 0.272 328 G HA3 0.225 4.185 3.960 -0.000 0.000 0.272 328 G C -0.004 175.069 174.900 0.288 0.000 1.349 328 G CA -0.631 44.620 45.100 0.251 0.000 0.953 328 G HN 0.449 nan 8.290 nan 0.000 0.559 329 L N -0.695 120.659 121.223 0.219 0.000 2.187 329 L HA 0.089 4.429 4.340 -0.000 0.000 0.213 329 L C 2.371 179.212 176.870 -0.048 0.000 1.100 329 L CA 1.773 56.656 54.840 0.071 0.000 0.765 329 L CB -0.671 41.356 42.059 -0.053 0.000 0.904 329 L HN 0.480 nan 8.230 nan 0.000 0.437 330 F N -0.132 119.823 119.950 0.009 0.000 2.171 330 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 330 F C 2.352 178.169 175.800 0.029 0.000 1.090 330 F CA 1.355 59.345 58.000 -0.017 0.000 1.293 330 F CB -0.363 38.609 39.000 -0.046 0.000 1.013 330 F HN 0.129 nan 8.300 nan 0.000 0.486 331 E N 0.176 120.493 120.200 0.195 0.000 2.072 331 E HA -0.131 4.218 4.350 -0.000 0.000 0.191 331 E C 2.361 178.983 176.600 0.037 0.000 0.985 331 E CA 1.202 57.663 56.400 0.102 0.000 0.801 331 E CB -0.709 29.043 29.700 0.087 0.000 0.750 331 E HN 0.272 nan 8.360 nan 0.000 0.452 332 A N -0.042 122.739 122.820 -0.065 0.000 1.908 332 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 332 A C 1.904 179.452 177.584 -0.060 0.000 1.181 332 A CA 1.505 53.415 52.037 -0.213 0.000 0.627 332 A CB -1.080 17.530 19.000 -0.650 0.000 0.818 332 A HN 0.375 nan 8.150 nan 0.000 0.445 333 W N -0.396 120.800 121.300 -0.173 0.000 2.388 333 W HA 0.042 4.702 4.660 -0.000 0.000 0.294 333 W C 2.749 179.277 176.519 0.014 0.000 1.212 333 W CA 1.361 58.650 57.345 -0.095 0.000 1.271 333 W CB -0.351 29.034 29.460 -0.126 0.000 1.126 333 W HN 0.395 nan 8.180 nan 0.000 0.535 334 A N 0.175 123.119 122.820 0.207 0.000 1.930 334 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 334 A C 1.887 179.533 177.584 0.105 0.000 1.175 334 A CA 1.770 53.894 52.037 0.146 0.000 0.627 334 A CB -0.759 18.291 19.000 0.082 0.000 0.815 334 A HN 0.247 nan 8.150 nan 0.000 0.443 335 N N -0.148 118.571 118.700 0.031 0.000 2.166 335 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 335 N C 1.567 177.047 175.510 -0.050 0.000 1.019 335 N CA 1.386 54.440 53.050 0.005 0.000 0.856 335 N CB -0.519 37.947 38.487 -0.036 0.000 0.993 335 N HN 0.444 nan 8.380 nan 0.000 0.426 336 L N -0.051 121.059 121.223 -0.188 0.000 2.005 336 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 336 L C 1.881 178.345 176.870 -0.678 0.000 1.072 336 L CA 1.533 56.064 54.840 -0.515 0.000 0.744 336 L CB -0.914 40.729 42.059 -0.692 0.000 0.895 336 L HN 0.058 nan 8.230 nan 0.000 0.433 337 Y N -1.763 118.326 120.300 -0.351 0.000 2.256 337 Y HA -0.323 4.227 4.550 -0.000 0.000 0.288 337 Y C 2.433 178.411 175.900 0.130 0.000 1.155 337 Y CA 2.225 60.309 58.100 -0.026 0.000 1.203 337 Y CB -0.457 38.044 38.460 0.068 0.000 0.980 337 Y HN 0.365 nan 8.280 nan 0.000 0.530 338 Y N 0.545 120.884 120.300 0.064 0.000 2.242 338 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 338 Y C 2.239 178.097 175.900 -0.070 0.000 1.137 338 Y CA 1.408 59.517 58.100 0.016 0.000 1.181 338 Y CB -0.286 38.158 38.460 -0.025 0.000 0.989 338 Y HN -0.056 nan 8.280 nan 0.000 0.527 339 R N -1.388 118.994 120.500 -0.197 0.000 2.090 339 R HA -0.118 4.222 4.340 -0.000 0.000 0.228 339 R C 2.000 178.098 176.300 -0.336 0.000 1.110 339 R CA 1.305 57.222 56.100 -0.305 0.000 0.973 339 R CB -0.471 29.695 30.300 -0.224 0.000 0.869 339 R HN 0.263 nan 8.270 nan 0.000 0.440 340 F N 0.926 120.708 119.950 -0.279 0.000 2.126 340 F HA -0.150 4.377 4.527 0.000 0.000 0.299 340 F C 2.552 178.178 175.800 -0.291 0.000 1.096 340 F CA 1.022 58.819 58.000 -0.338 0.000 1.255 340 F CB -1.068 37.785 39.000 -0.245 0.000 0.997 340 F HN 0.049 nan 8.300 nan 0.000 0.479 341 A N 0.057 122.879 122.820 0.003 0.000 1.902 341 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 341 A C 2.348 179.715 177.584 -0.362 0.000 1.181 341 A CA 1.356 53.248 52.037 -0.242 0.000 0.623 341 A CB -1.073 17.677 19.000 -0.416 0.000 0.818 341 A HN 0.381 nan 8.150 nan 0.000 0.443 342 L N -0.696 120.265 121.223 -0.436 0.000 2.093 342 L HA -0.049 4.290 4.340 -0.000 0.000 0.208 342 L C 2.038 178.716 176.870 -0.321 0.000 1.085 342 L CA 0.400 55.001 54.840 -0.399 0.000 0.755 342 L CB -0.802 40.998 42.059 -0.430 0.000 0.904 342 L HN 0.458 nan 8.230 nan 0.000 0.435 346 A N 0.156 122.912 122.820 -0.107 0.000 1.898 346 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 346 A C 2.097 179.671 177.584 -0.015 0.000 1.181 346 A CA 2.356 54.358 52.037 -0.057 0.000 0.620 346 A CB -0.949 18.016 19.000 -0.057 0.000 0.819 346 A HN 0.345 nan 8.150 nan 0.000 0.442 347 T N 0.297 114.848 114.554 -0.005 0.000 2.746 347 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 347 T C 1.393 176.142 174.700 0.082 0.000 1.039 347 T CA 1.535 63.674 62.100 0.066 0.000 1.142 347 T CB -0.392 68.560 68.868 0.139 0.000 0.866 347 T HN 0.442 nan 8.240 nan 0.000 0.444 348 D N 0.558 121.005 120.400 0.079 0.000 2.264 348 D HA 0.001 4.641 4.640 -0.000 0.000 0.208 348 D C 2.100 178.421 176.300 0.035 0.000 0.966 348 D CA 0.695 54.742 54.000 0.079 0.000 0.864 348 D CB -0.125 40.723 40.800 0.080 0.000 0.933 348 D HN 0.254 nan 8.370 nan 0.000 0.499 349 R N -0.231 120.279 120.500 0.016 0.000 2.300 349 R HA 0.071 4.411 4.340 -0.000 0.000 0.199 349 R C 0.194 176.502 176.300 0.012 0.000 0.920 349 R CA 0.184 56.288 56.100 0.006 0.000 1.046 349 R CB 0.349 30.644 30.300 -0.009 0.000 0.984 349 R HN -0.167 nan 8.270 nan 0.000 0.493 350 S N 0.944 116.657 115.700 0.022 0.000 3.698 350 S HA -0.152 4.318 4.470 -0.000 0.000 0.338 350 S C -0.558 174.052 174.600 0.018 0.000 1.089 350 S CA 1.031 59.245 58.200 0.024 0.000 0.991 350 S CB -1.030 62.181 63.200 0.018 0.000 0.909 350 S HN 0.443 nan 8.310 nan 0.000 0.485 351 D N 1.118 121.527 120.400 0.015 0.000 2.499 351 D HA 0.373 5.013 4.640 -0.000 0.000 0.225 351 D C 1.202 177.513 176.300 0.018 0.000 1.124 351 D CA -0.060 53.946 54.000 0.010 0.000 0.938 351 D CB 0.544 41.345 40.800 0.000 0.000 1.014 351 D HN 0.280 nan 8.370 nan 0.000 0.517 352 T N 1.947 116.514 114.554 0.022 0.000 2.652 352 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 352 T C 1.796 176.513 174.700 0.029 0.000 1.039 352 T CA 1.297 63.415 62.100 0.030 0.000 1.153 352 T CB 0.050 68.932 68.868 0.024 0.000 0.863 352 T HN 0.441 nan 8.240 nan 0.000 0.428 353 Q N 0.325 120.136 119.800 0.020 0.000 2.061 353 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 353 Q C 2.715 178.726 176.000 0.018 0.000 0.984 353 Q CA 1.538 57.352 55.803 0.018 0.000 0.846 353 Q CB -0.354 28.391 28.738 0.012 0.000 0.902 353 Q HN 0.584 nan 8.270 nan 0.000 0.421 354 A N 0.613 123.440 122.820 0.012 0.000 1.877 354 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 354 A C 2.006 179.596 177.584 0.010 0.000 1.186 354 A CA 1.340 53.379 52.037 0.004 0.000 0.620 354 A CB -0.759 18.236 19.000 -0.009 0.000 0.822 354 A HN 0.396 nan 8.150 nan 0.000 0.443 355 L N 0.224 121.460 121.223 0.022 0.000 2.042 355 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 355 L C 2.392 179.315 176.870 0.089 0.000 1.076 355 L CA 2.634 57.503 54.840 0.047 0.000 0.749 355 L CB -0.720 41.380 42.059 0.069 0.000 0.893 355 L HN 0.286 nan 8.230 nan 0.000 0.432 356 S N -0.384 115.360 115.700 0.072 0.000 2.447 356 S HA -0.030 4.440 4.470 -0.000 0.000 0.233 356 S C 1.911 176.550 174.600 0.065 0.000 1.006 356 S CA 0.833 59.078 58.200 0.075 0.000 0.957 356 S CB -0.451 62.779 63.200 0.049 0.000 0.773 356 S HN 0.651 nan 8.310 nan 0.000 0.507 357 A N 0.779 123.627 122.820 0.047 0.000 2.206 357 A HA 0.227 4.547 4.320 -0.000 0.000 0.211 357 A C 0.747 178.358 177.584 0.045 0.000 1.158 357 A CA 0.216 52.274 52.037 0.035 0.000 0.761 357 A CB -0.028 18.984 19.000 0.019 0.000 0.801 357 A HN 0.262 nan 8.150 nan 0.000 0.473 358 V N 1.229 121.187 119.914 0.073 0.000 2.334 358 V HA 0.210 4.330 4.120 -0.000 0.000 0.267 358 V C 0.514 176.743 176.094 0.225 0.000 1.040 358 V CA -0.441 61.915 62.300 0.092 0.000 0.866 358 V CB 0.610 32.443 31.823 0.015 0.000 1.019 358 V HN 0.423 nan 8.190 nan 0.000 0.468 359 R N 5.214 125.806 120.500 0.153 0.000 2.272 359 R HA 0.436 4.776 4.340 -0.000 0.000 0.334 359 R C -0.964 175.477 176.300 0.235 0.000 1.117 359 R CA -0.164 56.027 56.100 0.151 0.000 0.966 359 R CB 0.272 30.606 30.300 0.057 0.000 1.049 359 R HN 0.811 nan 8.270 nan 0.000 0.477 360 Y N 1.249 121.591 120.300 0.070 0.000 2.609 360 Y HA 0.535 5.085 4.550 -0.000 0.000 0.336 360 Y C -2.742 173.246 175.900 0.148 0.000 1.129 360 Y CA -2.820 55.316 58.100 0.061 0.000 1.040 360 Y CB 1.350 39.811 38.460 0.000 0.000 1.310 360 Y HN 0.370 nan 8.280 nan 0.000 0.460 361 P HA 0.261 nan 4.420 nan 0.000 0.273 361 P C -0.138 177.018 177.300 -0.239 0.000 1.428 361 P CA 0.527 63.438 63.100 -0.315 0.000 0.995 361 P CB 0.854 32.238 31.700 -0.526 0.000 1.286 362 G N 2.077 110.551 108.800 -0.544 0.000 2.828 362 G HA2 0.232 4.192 3.960 -0.000 0.000 0.244 362 G HA3 0.232 4.192 3.960 -0.000 0.000 0.244 362 G C 0.770 175.585 174.900 -0.141 0.000 1.365 362 G CA -0.680 44.191 45.100 -0.383 0.000 1.041 362 G HN 0.313 nan 8.290 nan 0.000 0.560 363 I N 0.181 120.709 120.570 -0.069 0.000 2.194 363 I HA -0.176 3.994 4.170 -0.000 0.000 0.246 363 I C 2.041 178.153 176.117 -0.010 0.000 1.093 363 I CA 1.861 63.134 61.300 -0.046 0.000 1.355 363 I CB -0.181 37.774 38.000 -0.076 0.000 1.046 363 I HN 0.370 nan 8.210 nan 0.000 0.413 364 D N 0.739 121.138 120.400 -0.002 0.000 2.084 364 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 364 D C 2.255 178.597 176.300 0.069 0.000 0.990 364 D CA 1.768 55.796 54.000 0.046 0.000 0.826 364 D CB -0.521 40.309 40.800 0.050 0.000 0.971 364 D HN 0.485 nan 8.370 nan 0.000 0.453 365 A N 0.675 123.523 122.820 0.046 0.000 1.972 365 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 365 A C 2.339 180.021 177.584 0.162 0.000 1.169 365 A CA 2.109 54.207 52.037 0.102 0.000 0.635 365 A CB -1.007 18.001 19.000 0.013 0.000 0.810 365 A HN 0.312 nan 8.150 nan 0.000 0.446 366 G N -0.555 108.310 108.800 0.108 0.000 2.404 366 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.215 366 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.215 366 G C 1.514 176.495 174.900 0.135 0.000 1.174 366 G CA 1.194 46.364 45.100 0.117 0.000 0.780 366 G HN 0.303 nan 8.290 nan 0.000 0.537 367 V N 0.919 120.897 119.914 0.106 0.000 2.261 367 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 367 V C 2.827 179.013 176.094 0.154 0.000 1.047 367 V CA 2.025 64.392 62.300 0.112 0.000 1.015 367 V CB -0.389 31.489 31.823 0.092 0.000 0.642 367 V HN 0.270 nan 8.190 nan 0.000 0.446 368 E N 0.675 120.983 120.200 0.181 0.000 2.160 368 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 368 E C 2.307 179.086 176.600 0.299 0.000 0.991 368 E CA 1.420 57.972 56.400 0.255 0.000 0.810 368 E CB -0.796 29.054 29.700 0.251 0.000 0.742 368 E HN 0.633 nan 8.360 nan 0.000 0.466 369 G N 0.669 109.625 108.800 0.261 0.000 2.408 369 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 369 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 369 G C 1.825 176.928 174.900 0.338 0.000 1.150 369 G CA 0.782 46.066 45.100 0.306 0.000 0.776 369 G HN 0.211 nan 8.290 nan 0.000 0.542 370 V N 0.404 120.472 119.914 0.258 0.000 2.379 370 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 370 V C 2.740 178.940 176.094 0.178 0.000 1.044 370 V CA 1.863 64.288 62.300 0.208 0.000 1.036 370 V CB -0.427 31.487 31.823 0.151 0.000 0.664 370 V HN 0.352 nan 8.190 nan 0.000 0.453 371 R N -1.173 119.424 120.500 0.162 0.000 2.083 371 R HA -0.260 4.080 4.340 -0.000 0.000 0.237 371 R C 2.192 178.573 176.300 0.134 0.000 1.137 371 R CA 2.407 58.547 56.100 0.066 0.000 0.951 371 R CB -0.456 29.827 30.300 -0.028 0.000 0.851 371 R HN 0.613 nan 8.270 nan 0.000 0.434 372 W N 0.654 122.053 121.300 0.165 0.000 2.318 372 W HA -0.240 4.420 4.660 -0.000 0.000 0.313 372 W C 1.836 178.433 176.519 0.130 0.000 1.221 372 W CA 1.683 59.178 57.345 0.250 0.000 1.266 372 W CB -0.471 29.136 29.460 0.245 0.000 1.150 372 W HN -0.111 nan 8.180 nan 0.000 0.496 373 V N 0.436 120.460 119.914 0.184 0.000 2.343 373 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 373 V C 2.213 178.228 176.094 -0.132 0.000 1.051 373 V CA 2.408 64.680 62.300 -0.047 0.000 1.036 373 V CB -0.973 30.935 31.823 0.141 0.000 0.654 373 V HN 0.286 nan 8.190 nan 0.000 0.451 374 E N -0.094 120.074 120.200 -0.053 0.000 2.077 374 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 374 E C 2.470 178.986 176.600 -0.140 0.000 0.989 374 E CA 1.106 57.457 56.400 -0.082 0.000 0.800 374 E CB 0.048 29.717 29.700 -0.052 0.000 0.746 374 E HN 0.376 nan 8.360 nan 0.000 0.452 375 R N 0.179 120.579 120.500 -0.166 0.000 2.075 375 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 375 R C 2.495 178.652 176.300 -0.239 0.000 1.126 375 R CA 1.107 57.098 56.100 -0.182 0.000 0.963 375 R CB -1.378 28.844 30.300 -0.131 0.000 0.858 375 R HN 0.347 nan 8.270 nan 0.000 0.435 376 C N 0.434 119.508 119.300 -0.377 0.000 2.429 376 C HA -0.042 4.418 4.460 -0.000 0.000 0.277 376 C C 2.919 177.747 174.990 -0.269 0.000 1.262 376 C CA 0.571 59.341 59.018 -0.414 0.000 1.733 376 C CB -0.790 26.528 27.740 -0.704 0.000 2.010 376 C HN 0.209 nan 8.230 nan 0.000 0.483 377 V N 0.666 120.443 119.914 -0.229 0.000 2.343 377 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 377 V C 2.329 178.344 176.094 -0.132 0.000 1.051 377 V CA 1.933 64.138 62.300 -0.158 0.000 1.036 377 V CB -0.720 31.025 31.823 -0.129 0.000 0.654 377 V HN 0.516 nan 8.190 nan 0.000 0.451 378 L N -0.008 121.133 121.223 -0.137 0.000 2.046 378 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 378 L C 2.642 179.437 176.870 -0.125 0.000 1.077 378 L CA 2.411 57.181 54.840 -0.116 0.000 0.747 378 L CB -0.716 41.267 42.059 -0.126 0.000 0.896 378 L HN 0.333 nan 8.230 nan 0.000 0.432 379 S N -0.882 114.717 115.700 -0.168 0.000 2.348 379 S HA -0.166 4.304 4.470 -0.000 0.000 0.221 379 S C 2.178 176.700 174.600 -0.130 0.000 1.033 379 S CA 1.242 59.338 58.200 -0.174 0.000 1.010 379 S CB -0.515 62.566 63.200 -0.199 0.000 0.891 379 S HN 0.633 nan 8.310 nan 0.000 0.442 380 A N 1.422 124.164 122.820 -0.130 0.000 1.908 380 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 380 A C 1.847 179.386 177.584 -0.075 0.000 1.181 380 A CA 2.007 53.983 52.037 -0.102 0.000 0.627 380 A CB -0.945 17.991 19.000 -0.108 0.000 0.818 380 A HN 0.574 nan 8.150 nan 0.000 0.445 381 D N -0.001 120.358 120.400 -0.068 0.000 2.310 381 D HA -0.045 4.595 4.640 -0.000 0.000 0.212 381 D C 0.317 176.610 176.300 -0.013 0.000 0.965 381 D CA 0.616 54.592 54.000 -0.041 0.000 0.879 381 D CB -0.180 40.599 40.800 -0.036 0.000 0.921 381 D HN 0.387 nan 8.370 nan 0.000 0.510 382 N N 1.198 119.891 118.700 -0.012 0.000 2.535 382 N HA -0.012 4.728 4.740 -0.000 0.000 0.294 382 N C -0.564 174.945 175.510 -0.002 0.000 1.408 382 N CA -0.070 52.999 53.050 0.031 0.000 0.927 382 N CB 0.952 39.498 38.487 0.098 0.000 1.276 382 N HN -0.104 nan 8.380 nan 0.000 0.505 383 D N 0.679 121.061 120.400 -0.029 0.000 2.708 383 D HA -0.200 4.440 4.640 -0.000 0.000 0.236 383 D C -0.584 175.671 176.300 -0.075 0.000 1.146 383 D CA 0.979 54.952 54.000 -0.046 0.000 0.662 383 D CB -1.382 39.399 40.800 -0.032 0.000 1.059 383 D HN 0.261 nan 8.370 nan 0.000 0.428 384 S N -1.892 113.746 115.700 -0.103 0.000 3.672 384 S HA -0.281 4.189 4.470 -0.000 0.000 0.319 384 S C 0.587 175.053 174.600 -0.223 0.000 1.151 384 S CA 0.607 58.707 58.200 -0.167 0.000 0.911 384 S CB -1.727 61.373 63.200 -0.167 0.000 0.939 384 S HN 0.742 nan 8.310 nan 0.000 0.524 385 I N 0.585 121.066 120.570 -0.148 0.000 2.823 385 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 385 I C 0.545 176.569 176.117 -0.154 0.000 1.091 385 I CA -0.608 60.627 61.300 -0.108 0.000 1.365 385 I CB 0.575 38.599 38.000 0.041 0.000 1.427 385 I HN 0.379 nan 8.210 nan 0.000 0.583 386 W N 6.263 127.526 121.300 -0.062 0.000 2.210 386 W HA 0.379 5.039 4.660 -0.000 0.000 0.330 386 W C -0.248 176.134 176.519 -0.230 0.000 1.334 386 W CA -0.287 57.003 57.345 -0.092 0.000 1.227 386 W CB 0.627 30.073 29.460 -0.024 0.000 1.178 386 W HN 0.262 nan 8.180 nan 0.000 0.560 387 V N 0.711 120.636 119.914 0.017 0.000 2.735 387 V HA 0.858 4.978 4.120 -0.000 0.000 0.310 387 V C -0.034 176.077 176.094 0.028 0.000 1.061 387 V CA -1.745 60.418 62.300 -0.229 0.000 0.913 387 V CB 0.953 32.539 31.823 -0.394 0.000 1.005 387 V HN 0.707 nan 8.190 nan 0.000 0.428 388 A N 2.879 125.732 122.820 0.055 0.000 2.488 388 A HA 0.430 4.750 4.320 -0.000 0.000 0.249 388 A C 0.447 178.087 177.584 0.094 0.000 1.083 388 A CA -0.019 52.071 52.037 0.089 0.000 0.768 388 A CB -0.143 18.898 19.000 0.068 0.000 1.017 388 A HN 1.305 nan 8.150 nan 0.000 0.496 389 Y N 1.728 122.052 120.300 0.040 0.000 2.145 389 Y HA -0.092 4.458 4.550 0.000 0.000 0.286 389 Y C 0.859 176.792 175.900 0.056 0.000 1.145 389 Y CA 2.275 60.407 58.100 0.055 0.000 1.148 389 Y CB 0.175 38.685 38.460 0.084 0.000 0.981 389 Y HN 0.715 nan 8.280 nan 0.000 0.507 390 E N -0.748 119.470 120.200 0.030 0.000 2.244 390 E HA 0.484 4.834 4.350 -0.000 0.000 0.266 390 E C -0.034 176.576 176.600 0.017 0.000 0.914 390 E CA -0.146 56.237 56.400 -0.028 0.000 0.794 390 E CB 1.719 31.459 29.700 0.066 0.000 1.210 390 E HN 0.394 nan 8.360 nan 0.000 0.414 391 G N 1.322 110.143 108.800 0.036 0.000 2.631 391 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.504 391 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.504 391 G C -1.181 173.822 174.900 0.171 0.000 1.306 391 G CA -0.896 44.244 45.100 0.066 0.000 0.897 391 G HN 0.685 nan 8.290 nan 0.000 0.520 392 H N -0.146 118.827 119.070 -0.162 0.000 2.488 392 H HA 0.492 5.048 4.556 -0.000 0.000 0.322 392 H C 0.007 175.007 175.328 -0.546 0.000 1.078 392 H CA -0.454 55.406 56.048 -0.314 0.000 1.260 392 H CB 1.468 31.039 29.762 -0.319 0.000 1.425 392 H HN 0.664 nan 8.280 nan 0.000 0.471 393 H N 3.299 122.116 119.070 -0.422 0.000 2.502 393 H HA 0.205 4.761 4.556 0.000 0.000 0.327 393 H C -0.743 174.254 175.328 -0.552 0.000 1.099 393 H CA -0.340 55.464 56.048 -0.407 0.000 1.323 393 H CB 0.432 30.070 29.762 -0.207 0.000 1.450 393 H HN 0.610 nan 8.280 nan 0.000 0.502 394 H N 3.172 121.782 119.070 -0.766 0.000 2.821 394 H HA 0.144 4.700 4.556 -0.000 0.000 0.373 394 H C 0.406 175.391 175.328 -0.572 0.000 1.165 394 H CA -0.533 55.184 56.048 -0.551 0.000 1.154 394 H CB 1.270 30.859 29.762 -0.288 0.000 1.765 394 H HN 0.910 nan 8.280 nan 0.000 0.549 395 H N 0.508 119.459 119.070 -0.198 0.000 2.333 395 H HA -0.005 4.551 4.556 -0.000 0.000 0.302 395 H C -0.117 174.873 175.328 -0.564 0.000 1.075 395 H CA 0.978 56.787 56.048 -0.399 0.000 1.348 395 H CB 0.449 29.954 29.762 -0.428 0.000 1.393 395 H HN 0.502 nan 8.280 nan 0.000 0.509 396 H N -1.350 117.841 119.070 0.203 0.000 2.771 396 H HA 0.466 5.022 4.556 0.000 0.000 0.361 396 H C -0.658 174.775 175.328 0.173 0.000 1.108 396 H CA -0.671 55.461 56.048 0.140 0.000 1.201 396 H CB 1.837 31.651 29.762 0.087 0.000 1.681 396 H HN 0.203 nan 8.280 nan 0.000 0.534 397 H N 0.000 119.131 119.070 0.102 0.000 2.539 397 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 397 H CA 0.000 56.056 56.048 0.013 0.000 1.023 397 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 397 H HN 0.000 nan 8.280 nan 0.000 0.496