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 1htr_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVTYEPMAYM DAAYFGEISI GTPPQNFLVL FDTGSSNLWV PSVYcQSQAc DATA SEQUENCE TSHSRFNPSE SSTYSTNGQT FSLQYGSGSL TGFFGYDTLT VQSIQVPNQE DATA SEQUENCE FGLSENEPGT NFVYAQFDGI MGLAYPALSV DEATTAMQGM VQEGALTSPV DATA SEQUENCE FSVYLSNQQG SSGGAVVFGG VDSSLYTGQI YWAPVTQELY WQIGIEEFLI DATA SEQUENCE GGQASGWcSE GcQAIVDTGT SLLTVPQQYM SALLQATGAQ EDEYGQFLVN DATA SEQUENCE cNSIQNLPSL TFIINGVEFP LPPSSYILSN NGYcTVGVEP TYLSSQNGQP DATA SEQUENCE LWILGDVFLR SYYSVYDLGN NRVGFATAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.020 0.000 1.055 1 S CA 0.000 58.241 58.200 0.069 0.000 1.107 1 S CB 0.000 63.263 63.200 0.104 0.000 0.593 2 V N 2.720 122.570 119.914 -0.107 0.000 2.644 2 V HA 0.357 4.480 4.120 0.006 0.000 0.305 2 V C 0.864 176.918 176.094 -0.067 0.000 1.053 2 V CA 0.702 62.862 62.300 -0.233 0.000 1.186 2 V CB 0.571 31.875 31.823 -0.864 0.000 0.895 2 V HN 0.814 nan 8.190 nan 0.000 0.490 3 T N 4.293 118.880 114.554 0.054 0.000 2.900 3 T HA 0.680 5.034 4.350 0.006 0.000 0.295 3 T C -1.609 173.236 174.700 0.243 0.000 1.044 3 T CA -0.477 61.702 62.100 0.132 0.000 0.995 3 T CB 1.265 70.219 68.868 0.142 0.000 1.072 3 T HN 0.705 nan 8.240 nan 0.000 0.473 4 Y N 2.393 122.760 120.300 0.111 0.000 2.409 4 Y HA 0.522 5.075 4.550 0.006 0.000 0.321 4 Y C -1.760 174.227 175.900 0.146 0.000 1.209 4 Y CA -0.762 57.440 58.100 0.170 0.000 1.086 4 Y CB 1.501 39.952 38.460 -0.015 0.000 1.320 4 Y HN 0.652 nan 8.280 nan 0.000 0.440 5 E N 8.587 128.437 120.200 -0.583 0.000 2.316 5 E HA 0.514 4.867 4.350 0.006 0.000 0.254 5 E C -2.624 173.689 176.600 -0.479 0.000 0.902 5 E CA -2.533 53.659 56.400 -0.347 0.000 0.801 5 E CB 2.020 31.640 29.700 -0.133 0.000 1.270 5 E HN 0.300 nan 8.360 nan 0.000 0.414 6 P HA -0.226 nan 4.420 nan 0.000 0.216 6 P C 1.359 178.710 177.300 0.085 0.000 1.154 6 P CA 1.521 64.676 63.100 0.091 0.000 0.865 6 P CB 0.058 31.810 31.700 0.086 0.000 0.789 7 M N -1.478 118.125 119.600 0.006 0.000 2.358 7 M HA -0.082 4.402 4.480 0.006 0.000 0.264 7 M C 1.950 178.211 176.300 -0.065 0.000 1.064 7 M CA 1.556 56.865 55.300 0.013 0.000 1.093 7 M CB -0.967 31.645 32.600 0.020 0.000 1.401 7 M HN -0.080 nan 8.290 nan 0.000 0.440 8 A N -1.333 121.348 122.820 -0.232 0.000 2.119 8 A HA -0.092 4.232 4.320 0.006 0.000 0.216 8 A C 0.798 178.072 177.584 -0.516 0.000 1.152 8 A CA 0.865 52.634 52.037 -0.446 0.000 0.708 8 A CB -0.442 18.101 19.000 -0.761 0.000 0.805 8 A HN 0.521 nan 8.150 nan 0.000 0.460 9 Y N -1.236 119.102 120.300 0.062 0.000 2.720 9 Y HA 0.257 4.811 4.550 0.006 0.000 0.268 9 Y C 1.686 177.733 175.900 0.244 0.000 1.142 9 Y CA -0.612 57.576 58.100 0.146 0.000 1.193 9 Y CB -0.001 38.572 38.460 0.187 0.000 1.176 9 Y HN 0.143 nan 8.280 nan 0.000 0.542 10 M N -0.440 119.314 119.600 0.256 0.000 2.202 10 M HA -0.190 4.294 4.480 0.006 0.000 0.262 10 M C 0.543 176.982 176.300 0.231 0.000 1.063 10 M CA 1.607 57.050 55.300 0.239 0.000 1.097 10 M CB -0.289 32.398 32.600 0.145 0.000 1.382 10 M HN 0.300 nan 8.290 nan 0.000 0.413 11 D N 0.100 120.624 120.400 0.207 0.000 2.369 11 D HA 0.224 4.868 4.640 0.006 0.000 0.211 11 D C 0.446 176.868 176.300 0.202 0.000 1.077 11 D CA 0.093 54.198 54.000 0.175 0.000 0.842 11 D CB 0.334 41.215 40.800 0.135 0.000 0.947 11 D HN 0.138 nan 8.370 nan 0.000 0.509 12 A N 0.655 123.650 122.820 0.292 0.000 2.498 12 A HA 0.438 4.762 4.320 0.006 0.000 0.239 12 A C 0.955 178.643 177.584 0.174 0.000 1.068 12 A CA 0.621 52.833 52.037 0.290 0.000 0.766 12 A CB 0.615 19.858 19.000 0.405 0.000 1.003 12 A HN 0.177 nan 8.150 nan 0.000 0.497 13 A N 1.522 124.217 122.820 -0.209 0.000 2.664 13 A HA 0.449 4.772 4.320 0.006 0.000 0.222 13 A C -0.362 176.492 177.584 -1.216 0.000 1.320 13 A CA -0.044 51.615 52.037 -0.630 0.000 1.029 13 A CB 0.271 18.977 19.000 -0.491 0.000 1.318 13 A HN 0.692 nan 8.150 nan 0.000 0.589 14 Y N 0.081 119.897 120.300 -0.808 0.000 2.342 14 Y HA 0.679 5.233 4.550 0.007 0.000 0.338 14 Y C -0.681 174.934 175.900 -0.475 0.000 0.965 14 Y CA -1.019 56.765 58.100 -0.527 0.000 1.159 14 Y CB 0.694 39.052 38.460 -0.170 0.000 1.157 14 Y HN 0.160 nan 8.280 nan 0.000 0.486 15 F N 0.693 120.793 119.950 0.250 0.000 2.603 15 F HA 0.864 5.394 4.527 0.006 0.000 0.317 15 F C 0.402 176.358 175.800 0.261 0.000 1.066 15 F CA -1.748 56.385 58.000 0.221 0.000 0.941 15 F CB 2.072 41.169 39.000 0.162 0.000 1.291 15 F HN 0.466 nan 8.300 nan 0.000 0.472 16 G N -0.026 109.090 108.800 0.527 0.000 2.642 16 G HA2 0.604 4.568 3.960 0.006 0.000 0.293 16 G HA3 0.604 4.568 3.960 0.006 0.000 0.293 16 G C -1.752 173.362 174.900 0.357 0.000 1.341 16 G CA -0.750 44.640 45.100 0.483 0.000 0.916 16 G HN 0.499 nan 8.290 nan 0.000 0.474 17 E N -0.672 119.701 120.200 0.287 0.000 2.231 17 E HA 0.557 4.911 4.350 0.006 0.000 0.277 17 E C -0.231 176.495 176.600 0.210 0.000 0.999 17 E CA -0.367 56.151 56.400 0.198 0.000 0.827 17 E CB 2.065 31.850 29.700 0.142 0.000 1.101 17 E HN 0.524 nan 8.360 nan 0.000 0.393 18 I N -2.158 118.507 120.570 0.158 0.000 3.264 18 I HA 0.633 4.807 4.170 0.006 0.000 0.315 18 I C -0.520 175.677 176.117 0.133 0.000 1.154 18 I CA -0.857 60.522 61.300 0.131 0.000 0.962 18 I CB 2.343 40.386 38.000 0.071 0.000 1.265 18 I HN 0.170 nan 8.210 nan 0.000 0.463 19 S N 1.613 117.371 115.700 0.097 0.000 2.568 19 S HA 0.788 5.261 4.470 0.006 0.000 0.293 19 S C -0.741 173.910 174.600 0.085 0.000 1.089 19 S CA -0.553 57.725 58.200 0.130 0.000 0.945 19 S CB 1.801 65.047 63.200 0.076 0.000 1.077 19 S HN 0.486 nan 8.310 nan 0.000 0.485 20 I N 1.299 121.971 120.570 0.170 0.000 2.686 20 I HA 0.711 4.884 4.170 0.006 0.000 0.295 20 I C 0.225 176.488 176.117 0.245 0.000 1.114 20 I CA -0.191 61.107 61.300 -0.003 0.000 1.038 20 I CB 2.114 39.870 38.000 -0.407 0.000 1.238 20 I HN 0.915 nan 8.210 nan 0.000 0.420 21 G N 3.227 112.157 108.800 0.216 0.000 2.603 21 G HA2 -0.040 3.924 3.960 0.006 0.000 0.686 21 G HA3 -0.040 3.924 3.960 0.006 0.000 0.686 21 G C -0.876 174.142 174.900 0.198 0.000 1.286 21 G CA -0.909 44.394 45.100 0.338 0.000 0.871 21 G HN 0.577 nan 8.290 nan 0.000 0.568 22 T N 3.453 118.114 114.554 0.178 0.000 2.906 22 T HA 0.656 5.010 4.350 0.006 0.000 0.302 22 T C -2.262 172.491 174.700 0.089 0.000 1.002 22 T CA -0.478 61.690 62.100 0.115 0.000 0.988 22 T CB 2.510 71.444 68.868 0.111 0.000 0.972 22 T HN 0.662 nan 8.240 nan 0.000 0.447 23 P HA 0.302 nan 4.420 nan 0.000 0.273 23 P C -2.785 174.554 177.300 0.065 0.000 1.250 23 P CA -1.638 61.492 63.100 0.050 0.000 0.793 23 P CB -0.333 31.382 31.700 0.025 0.000 1.011 24 P HA 0.156 nan 4.420 nan 0.000 0.271 24 P C -0.548 176.782 177.300 0.050 0.000 1.216 24 P CA 0.318 63.462 63.100 0.074 0.000 0.771 24 P CB 0.557 32.288 31.700 0.051 0.000 0.864 25 Q N 2.055 121.919 119.800 0.106 0.000 2.282 25 Q HA 0.358 4.702 4.340 0.006 0.000 0.260 25 Q C -0.273 175.656 176.000 -0.118 0.000 0.964 25 Q CA -0.745 55.055 55.803 -0.005 0.000 0.880 25 Q CB 1.527 30.348 28.738 0.138 0.000 1.286 25 Q HN 0.395 nan 8.270 nan 0.000 0.445 26 N N 1.604 120.085 118.700 -0.366 0.000 2.456 26 N HA 0.575 5.319 4.740 0.006 0.000 0.296 26 N C -1.185 173.865 175.510 -0.766 0.000 1.102 26 N CA -0.031 52.814 53.050 -0.340 0.000 0.924 26 N CB 1.023 39.404 38.487 -0.177 0.000 1.186 26 N HN 0.340 nan 8.380 nan 0.000 0.492 27 F N -0.109 119.838 119.950 -0.005 0.000 2.613 27 F HA 0.455 4.985 4.527 0.006 0.000 0.310 27 F C -0.218 175.567 175.800 -0.025 0.000 1.085 27 F CA -0.816 57.172 58.000 -0.019 0.000 0.945 27 F CB 1.552 40.515 39.000 -0.062 0.000 1.298 27 F HN 0.015 nan 8.300 nan 0.000 0.455 28 L N 3.420 124.729 121.223 0.143 0.000 2.275 28 L HA 0.764 5.107 4.340 0.006 0.000 0.288 28 L C -0.550 176.319 176.870 -0.002 0.000 1.046 28 L CA -0.846 54.050 54.840 0.092 0.000 0.805 28 L CB 1.317 43.423 42.059 0.078 0.000 1.193 28 L HN 0.513 nan 8.230 nan 0.000 0.426 29 V N 1.691 121.557 119.914 -0.080 0.000 3.074 29 V HA 0.577 4.701 4.120 0.006 0.000 0.314 29 V C -0.767 175.167 176.094 -0.267 0.000 1.117 29 V CA -1.137 60.980 62.300 -0.305 0.000 1.014 29 V CB 2.148 33.651 31.823 -0.535 0.000 1.057 29 V HN 0.539 nan 8.190 nan 0.000 0.438 30 L N 2.107 123.104 121.223 -0.377 0.000 2.276 30 L HA 0.633 4.977 4.340 0.006 0.000 0.286 30 L C -0.827 175.838 176.870 -0.341 0.000 1.061 30 L CA -0.007 54.747 54.840 -0.143 0.000 0.807 30 L CB 0.479 42.321 42.059 -0.362 0.000 1.177 30 L HN 0.592 nan 8.230 nan 0.000 0.429 31 F N 3.989 123.963 119.950 0.040 0.000 2.404 31 F HA 0.286 4.817 4.527 0.007 0.000 0.359 31 F C 0.221 176.012 175.800 -0.014 0.000 1.134 31 F CA -0.259 57.735 58.000 -0.011 0.000 1.160 31 F CB 0.484 39.479 39.000 -0.008 0.000 1.186 31 F HN 0.484 nan 8.300 nan 0.000 0.526 32 D N 2.089 122.539 120.400 0.084 0.000 2.414 32 D HA 0.120 4.764 4.640 0.006 0.000 0.232 32 D C 0.968 177.360 176.300 0.152 0.000 1.070 32 D CA -0.400 53.676 54.000 0.127 0.000 0.839 32 D CB 1.217 42.091 40.800 0.123 0.000 1.079 32 D HN 0.527 nan 8.370 nan 0.000 0.521 33 T N 0.022 114.663 114.554 0.146 0.000 3.160 33 T HA 0.113 4.467 4.350 0.006 0.000 0.257 33 T C 1.491 176.417 174.700 0.376 0.000 1.147 33 T CA 0.324 62.553 62.100 0.216 0.000 1.064 33 T CB 0.116 68.985 68.868 0.002 0.000 0.949 33 T HN 0.315 nan 8.240 nan 0.000 0.526 34 G N 0.869 109.857 108.800 0.313 0.000 3.189 34 G HA2 0.424 4.388 3.960 0.006 0.000 0.225 34 G HA3 0.424 4.388 3.960 0.006 0.000 0.225 34 G C 0.307 175.449 174.900 0.404 0.000 1.159 34 G CA 0.094 45.405 45.100 0.353 0.000 0.763 34 G HN 0.751 nan 8.290 nan 0.000 0.549 35 S N -1.370 114.532 115.700 0.336 0.000 2.651 35 S HA 0.600 5.074 4.470 0.006 0.000 0.279 35 S C 0.266 174.995 174.600 0.214 0.000 1.148 35 S CA 0.262 58.644 58.200 0.303 0.000 0.837 35 S CB 1.683 65.068 63.200 0.309 0.000 1.138 35 S HN 0.408 nan 8.310 nan 0.000 0.478 36 S N -0.414 115.383 115.700 0.161 0.000 2.701 36 S HA 0.392 4.866 4.470 0.006 0.000 0.242 36 S C -0.312 174.336 174.600 0.081 0.000 1.025 36 S CA -0.520 57.744 58.200 0.108 0.000 1.016 36 S CB -0.813 62.425 63.200 0.062 0.000 0.977 36 S HN 0.645 nan 8.310 nan 0.000 0.546 37 N N 0.896 119.662 118.700 0.109 0.000 2.471 37 N HA 0.698 5.442 4.740 0.006 0.000 0.288 37 N C -1.579 173.978 175.510 0.078 0.000 1.220 37 N CA -0.812 52.297 53.050 0.097 0.000 0.893 37 N CB 1.372 39.939 38.487 0.133 0.000 1.256 37 N HN 0.227 nan 8.380 nan 0.000 0.534 38 L N 2.028 123.284 121.223 0.055 0.000 2.296 38 L HA 0.665 5.009 4.340 0.006 0.000 0.286 38 L C -1.508 175.399 176.870 0.062 0.000 1.023 38 L CA -0.451 54.359 54.840 -0.049 0.000 0.812 38 L CB 0.338 42.361 42.059 -0.061 0.000 1.223 38 L HN 0.607 nan 8.230 nan 0.000 0.421 39 W N 5.791 127.019 121.300 -0.120 0.000 3.217 39 W HA 0.749 5.413 4.660 0.007 0.000 0.323 39 W C -1.878 174.523 176.519 -0.197 0.000 1.216 39 W CA -0.927 56.339 57.345 -0.132 0.000 1.194 39 W CB 0.802 30.155 29.460 -0.179 0.000 1.397 39 W HN 0.618 nan 8.180 nan 0.000 0.537 40 V N -1.533 118.454 119.914 0.122 0.000 3.159 40 V HA 0.736 4.859 4.120 0.006 0.000 0.308 40 V C -2.896 173.324 176.094 0.209 0.000 1.190 40 V CA -2.908 59.349 62.300 -0.072 0.000 1.037 40 V CB 1.704 33.176 31.823 -0.585 0.000 1.060 40 V HN 0.363 nan 8.190 nan 0.000 0.437 41 P HA 0.425 nan 4.420 nan 0.000 0.277 41 P C -0.516 176.906 177.300 0.204 0.000 1.240 41 P CA 0.050 63.255 63.100 0.175 0.000 0.798 41 P CB 1.092 32.922 31.700 0.217 0.000 0.979 42 S N -0.095 115.707 115.700 0.170 0.000 2.704 42 S HA 0.308 4.782 4.470 0.006 0.000 0.305 42 S C 1.110 175.749 174.600 0.065 0.000 1.107 42 S CA -0.512 57.802 58.200 0.190 0.000 0.993 42 S CB 0.753 64.116 63.200 0.270 0.000 1.110 42 S HN 0.272 nan 8.310 nan 0.000 0.534 43 V N -1.213 118.629 119.914 -0.120 0.000 3.241 43 V HA -0.007 4.117 4.120 0.006 0.000 0.269 43 V C 1.327 177.265 176.094 -0.260 0.000 1.151 43 V CA 0.958 63.131 62.300 -0.212 0.000 1.158 43 V CB -1.923 29.699 31.823 -0.335 0.000 0.764 43 V HN 0.841 nan 8.190 nan 0.000 0.508 44 Y N 0.003 120.353 120.300 0.083 0.000 2.561 44 Y HA 0.252 4.806 4.550 0.006 0.000 0.291 44 Y C 1.783 177.711 175.900 0.047 0.000 1.141 44 Y CA -0.181 57.962 58.100 0.072 0.000 1.303 44 Y CB -0.647 37.884 38.460 0.119 0.000 1.015 44 Y HN 0.416 nan 8.280 nan 0.000 0.547 45 c N 1.817 120.497 118.600 0.134 0.000 2.303 45 c HA 0.284 4.857 4.570 0.006 0.000 0.341 45 c C 0.850 174.981 174.090 0.069 0.000 1.244 45 c CA -0.229 56.154 56.329 0.090 0.000 1.765 45 c CB -0.614 41.937 42.510 0.069 0.000 2.379 45 c HN 0.547 nan 8.230 nan 0.000 0.530 46 Q N 3.141 122.976 119.800 0.058 0.000 2.171 46 Q HA 0.127 4.471 4.340 0.006 0.000 0.218 46 Q C 0.982 177.006 176.000 0.040 0.000 0.822 46 Q CA -0.132 55.697 55.803 0.042 0.000 0.987 46 Q CB 0.628 29.386 28.738 0.033 0.000 1.144 46 Q HN 0.892 nan 8.270 nan 0.000 0.494 47 S N -0.299 115.431 115.700 0.049 0.000 2.596 47 S HA 0.041 4.515 4.470 0.006 0.000 0.260 47 S C 1.173 175.801 174.600 0.046 0.000 1.336 47 S CA -0.376 57.851 58.200 0.044 0.000 0.993 47 S CB 0.989 64.220 63.200 0.050 0.000 0.923 47 S HN 0.174 nan 8.310 nan 0.000 0.567 48 Q N 0.639 120.456 119.800 0.028 0.000 2.124 48 Q HA -0.127 4.217 4.340 0.006 0.000 0.202 48 Q C 2.597 178.608 176.000 0.019 0.000 0.977 48 Q CA 1.614 57.423 55.803 0.011 0.000 0.850 48 Q CB -0.780 27.952 28.738 -0.010 0.000 0.901 48 Q HN 0.921 nan 8.270 nan 0.000 0.429 49 A N 0.413 123.261 122.820 0.048 0.000 1.902 49 A HA -0.197 4.127 4.320 0.006 0.000 0.217 49 A C 2.452 180.182 177.584 0.242 0.000 1.181 49 A CA 1.440 53.534 52.037 0.096 0.000 0.623 49 A CB -0.945 18.152 19.000 0.162 0.000 0.818 49 A HN 0.454 nan 8.150 nan 0.000 0.443 50 c N -0.587 118.152 118.600 0.232 0.000 2.453 50 c HA -0.073 4.501 4.570 0.006 0.000 0.277 50 c C 3.198 177.411 174.090 0.206 0.000 1.262 50 c CA 1.655 58.151 56.329 0.278 0.000 1.718 50 c CB -1.343 41.271 42.510 0.174 0.000 2.031 50 c HN 0.796 nan 8.230 nan 0.000 0.480 51 T N -0.269 114.346 114.554 0.102 0.000 3.051 51 T HA -0.095 4.259 4.350 0.006 0.000 0.269 51 T C 1.324 176.026 174.700 0.003 0.000 1.127 51 T CA 1.506 63.635 62.100 0.048 0.000 1.107 51 T CB -0.499 68.378 68.868 0.015 0.000 0.898 51 T HN 0.606 nan 8.240 nan 0.000 0.517 52 S N 0.025 115.709 115.700 -0.027 0.000 2.660 52 S HA 0.191 4.665 4.470 0.006 0.000 0.227 52 S C 0.311 174.722 174.600 -0.316 0.000 0.948 52 S CA -0.802 57.298 58.200 -0.166 0.000 0.948 52 S CB -0.463 62.597 63.200 -0.233 0.000 0.779 52 S HN 0.625 nan 8.310 nan 0.000 0.487 53 H N 0.462 119.486 119.070 -0.076 0.000 2.812 53 H HA 0.490 5.050 4.556 0.006 0.000 0.355 53 H C -0.361 174.971 175.328 0.006 0.000 1.207 53 H CA -0.796 55.210 56.048 -0.071 0.000 1.217 53 H CB 1.665 31.412 29.762 -0.024 0.000 1.874 53 H HN 0.148 nan 8.280 nan 0.000 0.581 54 S N 0.982 116.777 115.700 0.160 0.000 2.549 54 S HA 0.282 4.756 4.470 0.006 0.000 0.279 54 S C 0.296 175.086 174.600 0.316 0.000 1.321 54 S CA -0.315 57.934 58.200 0.082 0.000 1.054 54 S CB 0.432 63.541 63.200 -0.151 0.000 0.899 54 S HN 0.311 nan 8.310 nan 0.000 0.497 55 R N 1.046 121.706 120.500 0.266 0.000 2.686 55 R HA 0.381 4.725 4.340 0.006 0.000 0.286 55 R C -1.150 175.422 176.300 0.453 0.000 0.969 55 R CA -0.746 55.585 56.100 0.385 0.000 0.898 55 R CB 1.432 31.841 30.300 0.182 0.000 1.183 55 R HN 0.538 nan 8.270 nan 0.000 0.456 56 F N 2.506 122.686 119.950 0.384 0.000 2.456 56 F HA 0.169 4.700 4.527 0.006 0.000 0.358 56 F C 0.085 175.938 175.800 0.088 0.000 1.095 56 F CA -0.232 57.960 58.000 0.320 0.000 1.216 56 F CB 0.592 39.728 39.000 0.228 0.000 1.125 56 F HN 0.340 nan 8.300 nan 0.000 0.549 57 N N 8.055 126.289 118.700 -0.777 0.000 2.564 57 N HA 0.359 5.103 4.740 0.006 0.000 0.248 57 N C -2.341 172.629 175.510 -0.899 0.000 0.986 57 N CA -2.479 50.196 53.050 -0.626 0.000 0.921 57 N CB 1.700 39.959 38.487 -0.380 0.000 1.136 57 N HN 0.203 nan 8.380 nan 0.000 0.509 58 P HA -0.109 nan 4.420 nan 0.000 0.218 58 P C 1.141 178.230 177.300 -0.351 0.000 1.148 58 P CA 1.209 63.883 63.100 -0.709 0.000 0.822 58 P CB 0.211 31.467 31.700 -0.741 0.000 0.784 59 S N -0.905 114.653 115.700 -0.237 0.000 2.515 59 S HA -0.076 4.398 4.470 0.006 0.000 0.231 59 S C 1.563 176.105 174.600 -0.096 0.000 0.987 59 S CA 0.786 58.927 58.200 -0.099 0.000 0.936 59 S CB -0.924 62.236 63.200 -0.067 0.000 0.766 59 S HN 0.239 nan 8.310 nan 0.000 0.528 60 E N 1.020 121.119 120.200 -0.168 0.000 2.479 60 E HA 0.187 4.541 4.350 0.006 0.000 0.193 60 E C 0.065 176.629 176.600 -0.059 0.000 1.049 60 E CA -0.143 56.190 56.400 -0.112 0.000 0.870 60 E CB 0.466 30.074 29.700 -0.153 0.000 0.944 60 E HN 0.435 nan 8.360 nan 0.000 0.492 61 S N 0.238 115.919 115.700 -0.032 0.000 2.454 61 S HA 0.158 4.632 4.470 0.006 0.000 0.306 61 S C 0.862 175.559 174.600 0.161 0.000 1.100 61 S CA -0.620 57.639 58.200 0.098 0.000 1.087 61 S CB 1.393 64.730 63.200 0.229 0.000 1.019 61 S HN 0.116 nan 8.310 nan 0.000 0.480 62 S N 2.421 118.208 115.700 0.144 0.000 2.593 62 S HA 0.022 4.496 4.470 0.006 0.000 0.217 62 S C 1.033 175.739 174.600 0.177 0.000 0.966 62 S CA 0.541 58.827 58.200 0.143 0.000 0.914 62 S CB -0.482 62.777 63.200 0.098 0.000 0.776 62 S HN 0.848 nan 8.310 nan 0.000 0.523 63 T N -2.043 112.647 114.554 0.227 0.000 3.132 63 T HA 0.288 4.642 4.350 0.006 0.000 0.274 63 T C -0.147 174.740 174.700 0.313 0.000 1.011 63 T CA -0.627 61.606 62.100 0.222 0.000 0.899 63 T CB -0.596 68.381 68.868 0.182 0.000 1.089 63 T HN 0.408 nan 8.240 nan 0.000 0.543 64 Y N 2.147 122.599 120.300 0.253 0.000 2.309 64 Y HA 0.591 5.145 4.550 0.006 0.000 0.327 64 Y C 0.013 176.077 175.900 0.273 0.000 1.172 64 Y CA -0.555 57.744 58.100 0.332 0.000 1.280 64 Y CB 1.100 39.807 38.460 0.412 0.000 1.234 64 Y HN 0.189 nan 8.280 nan 0.000 0.512 65 S N 3.344 118.788 115.700 -0.427 0.000 2.556 65 S HA 0.638 5.112 4.470 0.006 0.000 0.271 65 S C -1.265 173.037 174.600 -0.497 0.000 1.135 65 S CA -0.431 57.555 58.200 -0.357 0.000 0.858 65 S CB 1.700 64.858 63.200 -0.070 0.000 1.114 65 S HN 0.909 nan 8.310 nan 0.000 0.468 66 T N 1.808 116.217 114.554 -0.241 0.000 2.894 66 T HA 0.506 4.860 4.350 0.006 0.000 0.309 66 T C -0.747 173.985 174.700 0.053 0.000 1.208 66 T CA -0.583 61.517 62.100 -0.001 0.000 1.016 66 T CB 1.173 70.094 68.868 0.087 0.000 1.192 66 T HN 0.557 nan 8.240 nan 0.000 0.491 67 N N 1.244 120.020 118.700 0.127 0.000 2.203 67 N HA 0.214 4.958 4.740 0.006 0.000 0.207 67 N C 1.300 176.836 175.510 0.043 0.000 1.130 67 N CA 0.774 53.860 53.050 0.061 0.000 0.861 67 N CB 0.816 39.350 38.487 0.077 0.000 1.005 67 N HN 1.061 nan 8.380 nan 0.000 0.507 68 G N 1.448 110.264 108.800 0.026 0.000 2.166 68 G HA2 -0.336 3.628 3.960 0.006 0.000 0.260 68 G HA3 -0.336 3.628 3.960 0.006 0.000 0.260 68 G C 0.116 175.031 174.900 0.025 0.000 0.986 68 G CA 0.238 45.285 45.100 -0.089 0.000 0.683 68 G HN 0.494 nan 8.290 nan 0.000 0.527 69 Q N 1.557 121.459 119.800 0.169 0.000 2.244 69 Q HA 0.369 4.712 4.340 0.006 0.000 0.278 69 Q C 1.135 177.294 176.000 0.264 0.000 1.093 69 Q CA 0.773 56.717 55.803 0.235 0.000 0.916 69 Q CB 0.192 29.130 28.738 0.332 0.000 1.159 69 Q HN 0.606 nan 8.270 nan 0.000 0.384 70 T N 1.273 115.902 114.554 0.126 0.000 2.862 70 T HA 0.667 5.021 4.350 0.006 0.000 0.276 70 T C -0.248 174.479 174.700 0.046 0.000 0.974 70 T CA -0.698 61.391 62.100 -0.018 0.000 0.966 70 T CB 0.721 69.533 68.868 -0.093 0.000 1.072 70 T HN 0.489 nan 8.240 nan 0.000 0.538 71 F N -1.676 118.194 119.950 -0.133 0.000 2.662 71 F HA 0.805 5.336 4.527 0.007 0.000 0.312 71 F C -0.907 174.820 175.800 -0.122 0.000 1.113 71 F CA -1.161 56.767 58.000 -0.121 0.000 0.951 71 F CB 1.355 40.212 39.000 -0.238 0.000 1.344 71 F HN 0.921 nan 8.300 nan 0.000 0.462 72 S N 1.665 117.471 115.700 0.176 0.000 2.541 72 S HA 0.907 5.381 4.470 0.006 0.000 0.271 72 S C -1.536 173.160 174.600 0.159 0.000 1.133 72 S CA -0.734 57.491 58.200 0.042 0.000 0.876 72 S CB 1.960 65.140 63.200 -0.034 0.000 1.105 72 S HN 1.571 nan 8.310 nan 0.000 0.470 73 L N -0.887 120.403 121.223 0.112 0.000 2.465 73 L HA 0.744 5.088 4.340 0.006 0.000 0.257 73 L C -0.797 176.097 176.870 0.040 0.000 0.988 73 L CA -0.861 54.045 54.840 0.111 0.000 0.827 73 L CB 1.765 43.913 42.059 0.149 0.000 1.397 73 L HN 0.902 nan 8.230 nan 0.000 0.410 74 Q N 1.139 120.953 119.800 0.024 0.000 2.245 74 Q HA 0.627 4.971 4.340 0.006 0.000 0.256 74 Q C -1.646 174.365 176.000 0.019 0.000 0.942 74 Q CA -0.656 55.105 55.803 -0.070 0.000 0.896 74 Q CB 1.618 30.330 28.738 -0.043 0.000 1.272 74 Q HN 0.755 nan 8.270 nan 0.000 0.442 75 Y N 0.455 120.782 120.300 0.046 0.000 2.857 75 Y HA 0.726 5.280 4.550 0.006 0.000 0.318 75 Y C 0.969 176.894 175.900 0.041 0.000 1.313 75 Y CA -0.646 57.487 58.100 0.056 0.000 1.117 75 Y CB -0.011 38.509 38.460 0.099 0.000 1.344 75 Y HN 0.600 nan 8.280 nan 0.000 0.525 76 G N 0.522 109.499 108.800 0.295 0.000 2.806 76 G HA2 -0.251 3.713 3.960 0.006 0.000 0.214 76 G HA3 -0.251 3.713 3.960 0.006 0.000 0.214 76 G C 1.108 176.084 174.900 0.128 0.000 1.331 76 G CA 1.413 46.615 45.100 0.171 0.000 0.807 76 G HN 0.619 nan 8.290 nan 0.000 0.644 77 S N 0.891 116.736 115.700 0.242 0.000 2.641 77 S HA 0.370 4.844 4.470 0.006 0.000 0.239 77 S C 0.879 175.494 174.600 0.025 0.000 0.972 77 S CA 0.848 59.149 58.200 0.169 0.000 0.954 77 S CB -0.410 62.938 63.200 0.247 0.000 0.767 77 S HN 1.161 nan 8.310 nan 0.000 0.539 78 G N 0.583 109.222 108.800 -0.267 0.000 2.403 78 G HA2 0.333 4.297 3.960 0.006 0.000 0.223 78 G HA3 0.333 4.297 3.960 0.006 0.000 0.223 78 G C -1.324 172.951 174.900 -1.042 0.000 1.287 78 G CA -0.254 44.526 45.100 -0.534 0.000 0.982 78 G HN 0.644 nan 8.290 nan 0.000 0.471 79 S N -1.047 114.163 115.700 -0.817 0.000 2.549 79 S HA 0.798 5.272 4.470 0.006 0.000 0.280 79 S C -1.312 173.156 174.600 -0.219 0.000 1.109 79 S CA -0.660 57.222 58.200 -0.530 0.000 0.905 79 S CB 2.236 65.282 63.200 -0.255 0.000 1.081 79 S HN 1.546 nan 8.310 nan 0.000 0.477 80 L N 2.250 123.445 121.223 -0.048 0.000 2.346 80 L HA 0.868 5.212 4.340 0.006 0.000 0.274 80 L C -0.117 176.700 176.870 -0.088 0.000 1.007 80 L CA 0.269 55.111 54.840 0.004 0.000 0.818 80 L CB 2.160 44.264 42.059 0.076 0.000 1.284 80 L HN 1.158 nan 8.230 nan 0.000 0.424 81 T N 0.694 115.122 114.554 -0.210 0.000 2.901 81 T HA 1.009 5.362 4.350 0.006 0.000 0.293 81 T C -0.321 173.961 174.700 -0.697 0.000 1.084 81 T CA -0.161 61.680 62.100 -0.432 0.000 1.008 81 T CB 1.890 70.573 68.868 -0.309 0.000 1.170 81 T HN 1.053 nan 8.240 nan 0.000 0.509 82 G N 0.302 108.373 108.800 -1.215 0.000 2.364 82 G HA2 0.591 4.555 3.960 0.006 0.000 0.286 82 G HA3 0.591 4.555 3.960 0.006 0.000 0.286 82 G C -1.853 172.437 174.900 -1.016 0.000 1.241 82 G CA -0.451 44.060 45.100 -0.981 0.000 0.887 82 G HN 1.364 nan 8.290 nan 0.000 0.484 83 F N -2.306 117.242 119.950 -0.669 0.000 2.745 83 F HA 0.843 5.373 4.527 0.006 0.000 0.316 83 F C -1.607 174.002 175.800 -0.318 0.000 1.155 83 F CA -1.954 55.769 58.000 -0.461 0.000 0.937 83 F CB 0.931 39.769 39.000 -0.270 0.000 1.361 83 F HN 0.391 nan 8.300 nan 0.000 0.472 84 F N 1.054 121.109 119.950 0.176 0.000 2.385 84 F HA 0.737 5.268 4.527 0.007 0.000 0.336 84 F C 0.799 176.446 175.800 -0.255 0.000 1.100 84 F CA -0.404 57.504 58.000 -0.152 0.000 1.116 84 F CB 1.512 40.431 39.000 -0.134 0.000 1.166 84 F HN 0.814 nan 8.300 nan 0.000 0.511 85 G N 1.226 109.677 108.800 -0.581 0.000 2.630 85 G HA2 0.636 4.600 3.960 0.006 0.000 0.296 85 G HA3 0.636 4.600 3.960 0.006 0.000 0.296 85 G C -2.343 171.965 174.900 -0.986 0.000 1.285 85 G CA -0.613 44.130 45.100 -0.596 0.000 0.958 85 G HN 0.418 nan 8.290 nan 0.000 0.479 86 Y N -0.151 120.074 120.300 -0.125 0.000 2.373 86 Y HA 0.607 5.160 4.550 0.006 0.000 0.336 86 Y C -0.264 175.793 175.900 0.262 0.000 0.979 86 Y CA -0.711 57.449 58.100 0.099 0.000 1.080 86 Y CB 2.899 41.360 38.460 0.001 0.000 1.190 86 Y HN 0.561 nan 8.280 nan 0.000 0.446 87 D N -0.229 120.443 120.400 0.454 0.000 2.713 87 D HA 0.251 4.894 4.640 0.006 0.000 0.306 87 D C -1.235 175.164 176.300 0.166 0.000 1.299 87 D CA -0.506 53.701 54.000 0.346 0.000 0.823 87 D CB 2.361 43.423 40.800 0.437 0.000 1.353 87 D HN 0.368 nan 8.370 nan 0.000 0.447 88 T N 1.195 115.826 114.554 0.129 0.000 2.794 88 T HA 0.399 4.753 4.350 0.006 0.000 0.296 88 T C 0.019 174.713 174.700 -0.010 0.000 0.949 88 T CA -0.261 61.878 62.100 0.064 0.000 1.101 88 T CB 0.241 69.157 68.868 0.080 0.000 0.905 88 T HN 0.207 nan 8.240 nan 0.000 0.516 89 L N 4.351 125.548 121.223 -0.044 0.000 2.292 89 L HA 0.561 4.905 4.340 0.006 0.000 0.284 89 L C -0.127 176.715 176.870 -0.048 0.000 1.065 89 L CA 0.279 55.063 54.840 -0.092 0.000 0.806 89 L CB 1.241 43.233 42.059 -0.112 0.000 1.175 89 L HN 0.527 nan 8.230 nan 0.000 0.431 90 T N 4.732 119.266 114.554 -0.033 0.000 2.809 90 T HA 0.565 4.919 4.350 0.006 0.000 0.284 90 T C -0.932 173.759 174.700 -0.016 0.000 0.992 90 T CA -0.345 61.747 62.100 -0.014 0.000 0.957 90 T CB 1.341 70.219 68.868 0.016 0.000 0.942 90 T HN 0.350 nan 8.240 nan 0.000 0.439 91 V N 5.159 125.048 119.914 -0.041 0.000 2.340 91 V HA 0.341 4.464 4.120 0.006 0.000 0.277 91 V C 0.101 176.194 176.094 -0.001 0.000 1.017 91 V CA -0.646 61.634 62.300 -0.034 0.000 0.820 91 V CB 0.980 32.699 31.823 -0.173 0.000 1.028 91 V HN 0.915 nan 8.190 nan 0.000 0.436 92 Q N 2.914 122.738 119.800 0.040 0.000 2.502 92 Q HA -0.257 4.087 4.340 0.006 0.000 0.273 92 Q C 1.011 177.033 176.000 0.036 0.000 1.127 92 Q CA 1.366 57.199 55.803 0.051 0.000 0.952 92 Q CB -1.761 27.020 28.738 0.071 0.000 1.333 92 Q HN 1.716 nan 8.270 nan 0.000 0.494 93 S N -2.933 112.782 115.700 0.025 0.000 2.541 93 S HA -0.179 4.295 4.470 0.006 0.000 0.262 93 S C 0.195 174.803 174.600 0.014 0.000 1.321 93 S CA 0.655 58.868 58.200 0.022 0.000 1.243 93 S CB -0.982 62.235 63.200 0.029 0.000 1.531 93 S HN 0.346 nan 8.310 nan 0.000 0.656 94 I N 2.750 123.320 120.570 -0.001 0.000 2.496 94 I HA 0.423 4.597 4.170 0.006 0.000 0.285 94 I C 0.834 176.938 176.117 -0.022 0.000 1.080 94 I CA 0.545 61.836 61.300 -0.015 0.000 1.404 94 I CB 0.896 38.863 38.000 -0.054 0.000 1.403 94 I HN 0.491 nan 8.210 nan 0.000 0.539 95 Q N 4.762 124.556 119.800 -0.009 0.000 2.333 95 Q HA 0.572 4.916 4.340 0.006 0.000 0.267 95 Q C -1.222 174.775 176.000 -0.005 0.000 1.012 95 Q CA -0.678 55.123 55.803 -0.004 0.000 0.824 95 Q CB 3.051 31.797 28.738 0.013 0.000 1.290 95 Q HN 0.379 nan 8.270 nan 0.000 0.449 96 V N 4.872 124.780 119.914 -0.010 0.000 2.376 96 V HA 0.364 4.488 4.120 0.006 0.000 0.287 96 V C -2.236 173.871 176.094 0.023 0.000 1.015 96 V CA -1.762 60.538 62.300 0.000 0.000 0.834 96 V CB 1.371 33.184 31.823 -0.017 0.000 1.001 96 V HN 0.649 nan 8.190 nan 0.000 0.428 97 P HA 0.242 nan 4.420 nan 0.000 0.277 97 P C 0.149 177.498 177.300 0.082 0.000 1.240 97 P CA -0.322 62.814 63.100 0.060 0.000 0.798 97 P CB 0.429 32.160 31.700 0.051 0.000 0.979 98 N N -0.853 117.921 118.700 0.123 0.000 2.727 98 N HA -0.239 4.505 4.740 0.006 0.000 0.249 98 N C -0.346 175.307 175.510 0.238 0.000 1.048 98 N CA 0.675 53.833 53.050 0.180 0.000 0.714 98 N CB -1.184 37.357 38.487 0.091 0.000 0.959 98 N HN 0.458 nan 8.380 nan 0.000 0.544 99 Q N 0.873 120.793 119.800 0.200 0.000 2.286 99 Q HA 0.263 4.607 4.340 0.006 0.000 0.257 99 Q C -0.274 175.863 176.000 0.228 0.000 0.941 99 Q CA -0.175 55.727 55.803 0.166 0.000 0.912 99 Q CB 0.844 29.618 28.738 0.060 0.000 1.192 99 Q HN 0.381 nan 8.270 nan 0.000 0.410 100 E N 3.449 123.735 120.200 0.143 0.000 2.338 100 E HA 0.416 4.770 4.350 0.006 0.000 0.272 100 E C -1.164 175.458 176.600 0.038 0.000 1.029 100 E CA -0.412 55.896 56.400 -0.154 0.000 0.872 100 E CB 0.358 29.974 29.700 -0.139 0.000 1.015 100 E HN 0.528 nan 8.360 nan 0.000 0.417 101 F N 0.584 120.405 119.950 -0.214 0.000 2.668 101 F HA 0.633 5.163 4.527 0.006 0.000 0.309 101 F C -0.437 175.354 175.800 -0.015 0.000 1.117 101 F CA -1.181 56.758 58.000 -0.103 0.000 0.951 101 F CB 0.687 39.563 39.000 -0.206 0.000 1.323 101 F HN 0.366 nan 8.300 nan 0.000 0.451 102 G N 1.561 110.376 108.800 0.024 0.000 2.377 102 G HA2 0.602 4.566 3.960 0.006 0.000 0.299 102 G HA3 0.602 4.566 3.960 0.006 0.000 0.299 102 G C -1.845 172.983 174.900 -0.119 0.000 1.150 102 G CA -0.820 44.181 45.100 -0.166 0.000 0.847 102 G HN 0.672 nan 8.290 nan 0.000 0.501 103 L N 2.051 123.058 121.223 -0.359 0.000 2.319 103 L HA 0.376 4.720 4.340 0.006 0.000 0.281 103 L C 0.765 177.433 176.870 -0.336 0.000 1.005 103 L CA -0.496 54.127 54.840 -0.362 0.000 0.828 103 L CB 1.926 43.549 42.059 -0.728 0.000 1.227 103 L HN 0.606 nan 8.230 nan 0.000 0.415 104 S N 1.518 117.149 115.700 -0.115 0.000 2.545 104 S HA 0.286 4.760 4.470 0.006 0.000 0.275 104 S C 0.569 175.107 174.600 -0.103 0.000 1.299 104 S CA -0.496 57.601 58.200 -0.171 0.000 1.048 104 S CB 0.973 64.012 63.200 -0.268 0.000 0.938 104 S HN 0.715 nan 8.310 nan 0.000 0.496 105 E N 2.176 122.305 120.200 -0.119 0.000 2.447 105 E HA 0.090 4.444 4.350 0.006 0.000 0.195 105 E C -0.062 176.530 176.600 -0.013 0.000 1.028 105 E CA 0.149 56.553 56.400 0.007 0.000 0.876 105 E CB 0.047 29.747 29.700 0.000 0.000 0.885 105 E HN 0.896 nan 8.360 nan 0.000 0.500 106 N N 0.410 119.062 118.700 -0.079 0.000 2.831 106 N HA 0.099 4.843 4.740 0.006 0.000 0.276 106 N C -1.033 174.410 175.510 -0.112 0.000 1.416 106 N CA -1.028 51.988 53.050 -0.057 0.000 0.799 106 N CB 0.463 38.924 38.487 -0.043 0.000 1.554 106 N HN -0.087 nan 8.380 nan 0.000 0.541 107 E N -0.841 119.313 120.200 -0.076 0.000 2.331 107 E HA 0.298 4.652 4.350 0.006 0.000 0.272 107 E C -2.177 174.285 176.600 -0.231 0.000 1.036 107 E CA -1.851 54.460 56.400 -0.148 0.000 0.864 107 E CB 0.487 30.193 29.700 0.010 0.000 1.035 107 E HN 0.411 nan 8.360 nan 0.000 0.408 108 P HA 0.168 nan 4.420 nan 0.000 0.247 108 P C 0.034 177.094 177.300 -0.399 0.000 1.756 108 P CA 0.342 63.038 63.100 -0.673 0.000 1.117 108 P CB 0.090 30.970 31.700 -1.365 0.000 1.869 109 G N 2.538 111.189 108.800 -0.248 0.000 2.705 109 G HA2 -0.201 3.763 3.960 0.006 0.000 0.686 109 G HA3 -0.201 3.763 3.960 0.006 0.000 0.686 109 G C 0.918 175.868 174.900 0.085 0.000 1.285 109 G CA -0.175 44.836 45.100 -0.150 0.000 0.800 109 G HN 0.439 nan 8.290 nan 0.000 0.611 110 T N -1.135 113.503 114.554 0.140 0.000 2.746 110 T HA -0.204 4.150 4.350 0.006 0.000 0.267 110 T C 2.048 176.825 174.700 0.127 0.000 1.039 110 T CA 2.097 64.282 62.100 0.141 0.000 1.142 110 T CB -0.329 68.632 68.868 0.156 0.000 0.866 110 T HN 1.468 nan 8.240 nan 0.000 0.444 111 N N 0.863 119.674 118.700 0.186 0.000 2.571 111 N HA -0.003 4.741 4.740 0.006 0.000 0.189 111 N C 1.231 176.840 175.510 0.165 0.000 1.154 111 N CA 0.104 53.302 53.050 0.247 0.000 0.907 111 N CB -1.128 37.561 38.487 0.337 0.000 0.977 111 N HN 0.470 nan 8.380 nan 0.000 0.449 112 F N 0.719 120.648 119.950 -0.036 0.000 2.333 112 F HA 0.007 4.538 4.527 0.006 0.000 0.300 112 F C 1.962 177.712 175.800 -0.082 0.000 1.083 112 F CA 0.369 58.305 58.000 -0.106 0.000 1.395 112 F CB -0.191 38.712 39.000 -0.162 0.000 1.056 112 F HN 0.026 nan 8.300 nan 0.000 0.529 113 V N -0.277 119.497 119.914 -0.233 0.000 2.759 113 V HA -0.277 3.847 4.120 0.006 0.000 0.256 113 V C 1.462 177.233 176.094 -0.537 0.000 1.080 113 V CA 1.735 63.786 62.300 -0.416 0.000 1.101 113 V CB -0.690 30.851 31.823 -0.470 0.000 0.698 113 V HN 0.410 nan 8.190 nan 0.000 0.477 114 Y N 0.349 120.611 120.300 -0.064 0.000 2.466 114 Y HA 0.575 5.128 4.550 0.006 0.000 0.272 114 Y C 1.214 177.053 175.900 -0.101 0.000 1.169 114 Y CA -0.257 57.806 58.100 -0.061 0.000 1.285 114 Y CB -0.748 37.715 38.460 0.004 0.000 1.078 114 Y HN 0.258 nan 8.280 nan 0.000 0.523 115 A N 0.523 123.243 122.820 -0.166 0.000 2.388 115 A HA 0.265 4.589 4.320 0.006 0.000 0.257 115 A C 0.958 178.345 177.584 -0.329 0.000 1.095 115 A CA -0.369 51.462 52.037 -0.344 0.000 0.791 115 A CB 0.590 19.027 19.000 -0.938 0.000 1.029 115 A HN 0.266 nan 8.150 nan 0.000 0.489 116 Q N 0.639 120.331 119.800 -0.181 0.000 2.356 116 Q HA 0.128 4.472 4.340 0.006 0.000 0.205 116 Q C -0.288 175.553 176.000 -0.265 0.000 0.901 116 Q CA 0.278 56.025 55.803 -0.093 0.000 0.938 116 Q CB -0.021 28.842 28.738 0.209 0.000 1.081 116 Q HN 0.788 nan 8.270 nan 0.000 0.517 117 F N -0.940 118.658 119.950 -0.588 0.000 2.378 117 F HA 0.432 4.963 4.527 0.007 0.000 0.325 117 F C 0.765 176.434 175.800 -0.218 0.000 1.097 117 F CA -0.914 56.632 58.000 -0.758 0.000 1.079 117 F CB 0.758 38.994 39.000 -1.273 0.000 1.240 117 F HN -0.310 nan 8.300 nan 0.000 0.519 118 D N 0.536 120.963 120.400 0.044 0.000 2.323 118 D HA 0.261 4.904 4.640 0.006 0.000 0.218 118 D C 0.849 177.179 176.300 0.050 0.000 0.973 118 D CA 1.020 55.111 54.000 0.152 0.000 0.890 118 D CB 0.657 41.640 40.800 0.306 0.000 1.011 118 D HN 0.782 nan 8.370 nan 0.000 0.499 119 G N -0.304 108.391 108.800 -0.175 0.000 2.706 119 G HA2 0.550 4.514 3.960 0.006 0.000 0.307 119 G HA3 0.550 4.514 3.960 0.006 0.000 0.307 119 G C -1.614 172.759 174.900 -0.879 0.000 1.307 119 G CA -0.449 44.138 45.100 -0.854 0.000 0.790 119 G HN -0.082 nan 8.290 nan 0.000 0.503 120 I N 0.532 120.349 120.570 -1.255 0.000 2.647 120 I HA 0.431 4.605 4.170 0.006 0.000 0.295 120 I C -0.662 175.081 176.117 -0.624 0.000 1.078 120 I CA -0.580 60.210 61.300 -0.850 0.000 1.048 120 I CB 2.026 39.555 38.000 -0.784 0.000 1.239 120 I HN 0.565 nan 8.210 nan 0.000 0.421 121 M N 4.817 124.134 119.600 -0.471 0.000 2.055 121 M HA 0.488 4.972 4.480 0.006 0.000 0.346 121 M C 0.072 176.293 176.300 -0.132 0.000 1.074 121 M CA -0.383 54.735 55.300 -0.302 0.000 1.009 121 M CB 0.826 33.235 32.600 -0.318 0.000 1.423 121 M HN 0.731 nan 8.290 nan 0.000 0.410 122 G N 4.296 113.068 108.800 -0.046 0.000 2.403 122 G HA2 0.464 4.428 3.960 0.006 0.000 0.259 122 G HA3 0.464 4.428 3.960 0.006 0.000 0.259 122 G C -0.140 174.807 174.900 0.078 0.000 1.244 122 G CA -0.525 44.608 45.100 0.055 0.000 0.849 122 G HN 0.879 nan 8.290 nan 0.000 0.532 123 L N 2.067 123.366 121.223 0.127 0.000 3.267 123 L HA 0.202 4.546 4.340 0.006 0.000 0.289 123 L C 2.142 179.276 176.870 0.441 0.000 1.260 123 L CA -0.158 54.767 54.840 0.142 0.000 1.034 123 L CB 0.668 42.638 42.059 -0.148 0.000 1.413 123 L HN 0.661 nan 8.230 nan 0.000 0.594 124 A N -0.453 122.587 122.820 0.366 0.000 2.014 124 A HA -0.162 4.161 4.320 0.006 0.000 0.218 124 A C 0.817 178.464 177.584 0.105 0.000 1.163 124 A CA 0.623 52.876 52.037 0.360 0.000 0.652 124 A CB -0.318 18.785 19.000 0.171 0.000 0.808 124 A HN 0.368 nan 8.150 nan 0.000 0.449 125 Y N 1.724 122.015 120.300 -0.015 0.000 2.496 125 Y HA 0.295 4.848 4.550 0.005 0.000 0.334 125 Y C -1.898 173.803 175.900 -0.331 0.000 1.080 125 Y CA -2.324 55.657 58.100 -0.199 0.000 1.355 125 Y CB 0.946 39.325 38.460 -0.135 0.000 1.193 125 Y HN 0.106 nan 8.280 nan 0.000 0.523 126 P HA 0.211 nan 4.420 nan 0.000 0.255 126 P C -0.802 176.199 177.300 -0.498 0.000 1.427 126 P CA 0.673 63.099 63.100 -1.122 0.000 0.863 126 P CB 0.012 30.827 31.700 -1.474 0.000 1.444 127 A N -0.466 122.232 122.820 -0.203 0.000 2.529 127 A HA 0.660 4.984 4.320 0.006 0.000 0.296 127 A C -1.464 176.254 177.584 0.224 0.000 1.205 127 A CA -0.710 51.334 52.037 0.012 0.000 0.671 127 A CB 0.464 19.422 19.000 -0.070 0.000 1.301 127 A HN 0.005 nan 8.150 nan 0.000 0.450 128 L N 2.186 123.504 121.223 0.158 0.000 2.259 128 L HA 0.432 4.776 4.340 0.006 0.000 0.288 128 L C 0.196 177.140 176.870 0.123 0.000 1.051 128 L CA -0.225 54.698 54.840 0.138 0.000 0.824 128 L CB 1.184 43.299 42.059 0.095 0.000 1.206 128 L HN 0.630 nan 8.230 nan 0.000 0.429 129 S N 1.718 117.478 115.700 0.100 0.000 2.528 129 S HA 0.323 4.797 4.470 0.006 0.000 0.303 129 S C 0.688 175.277 174.600 -0.019 0.000 1.123 129 S CA -0.840 57.380 58.200 0.034 0.000 1.138 129 S CB 1.310 64.481 63.200 -0.048 0.000 0.984 129 S HN 0.281 nan 8.310 nan 0.000 0.474 130 V N 2.294 122.209 119.914 0.003 0.000 2.951 130 V HA -0.109 4.015 4.120 0.006 0.000 0.255 130 V C 2.603 178.685 176.094 -0.021 0.000 1.088 130 V CA 1.362 63.658 62.300 -0.007 0.000 1.109 130 V CB -0.949 30.878 31.823 0.006 0.000 0.724 130 V HN 0.944 nan 8.190 nan 0.000 0.471 131 D N 1.798 122.186 120.400 -0.020 0.000 2.154 131 D HA -0.266 4.378 4.640 0.006 0.000 0.190 131 D C 0.998 177.272 176.300 -0.043 0.000 1.003 131 D CA 2.000 55.985 54.000 -0.025 0.000 0.849 131 D CB 0.097 40.885 40.800 -0.019 0.000 0.942 131 D HN 0.534 nan 8.370 nan 0.000 0.446 132 E N -0.133 120.027 120.200 -0.066 0.000 2.768 132 E HA 0.493 4.846 4.350 0.006 0.000 0.290 132 E C -1.538 174.989 176.600 -0.123 0.000 1.100 132 E CA -0.499 55.847 56.400 -0.089 0.000 0.768 132 E CB 1.227 30.864 29.700 -0.104 0.000 1.501 132 E HN 0.336 nan 8.360 nan 0.000 0.384 133 A N 3.100 125.868 122.820 -0.087 0.000 2.437 133 A HA 0.423 4.747 4.320 0.006 0.000 0.303 133 A C 0.684 178.221 177.584 -0.080 0.000 1.324 133 A CA 0.025 52.010 52.037 -0.085 0.000 0.983 133 A CB 0.137 19.114 19.000 -0.038 0.000 1.142 133 A HN 0.566 nan 8.150 nan 0.000 0.541 134 T N 0.880 115.360 114.554 -0.125 0.000 3.026 134 T HA 0.062 4.415 4.350 0.006 0.000 0.245 134 T C 1.105 175.766 174.700 -0.064 0.000 1.004 134 T CA 0.701 62.743 62.100 -0.097 0.000 1.069 134 T CB -0.042 68.745 68.868 -0.135 0.000 1.005 134 T HN 0.571 nan 8.240 nan 0.000 0.472 135 T N 2.128 116.643 114.554 -0.066 0.000 2.937 135 T HA 0.319 4.672 4.350 0.006 0.000 0.316 135 T C 1.631 176.335 174.700 0.006 0.000 1.079 135 T CA 0.308 62.404 62.100 -0.006 0.000 1.131 135 T CB 0.829 69.727 68.868 0.051 0.000 1.000 135 T HN 0.257 nan 8.240 nan 0.000 0.549 136 A N 3.302 126.122 122.820 -0.000 0.000 1.940 136 A HA -0.143 4.181 4.320 0.006 0.000 0.219 136 A C 2.188 179.766 177.584 -0.011 0.000 1.176 136 A CA 1.894 53.915 52.037 -0.026 0.000 0.631 136 A CB -0.626 18.339 19.000 -0.059 0.000 0.814 136 A HN 0.806 nan 8.150 nan 0.000 0.446 137 M N -0.443 119.183 119.600 0.043 0.000 2.132 137 M HA -0.163 4.320 4.480 0.006 0.000 0.263 137 M C 2.070 178.442 176.300 0.120 0.000 1.065 137 M CA 2.000 57.368 55.300 0.113 0.000 1.122 137 M CB -0.500 32.234 32.600 0.224 0.000 1.365 137 M HN 0.494 nan 8.290 nan 0.000 0.411 138 Q N -0.755 119.106 119.800 0.102 0.000 2.124 138 Q HA -0.060 4.284 4.340 0.006 0.000 0.202 138 Q C 1.996 178.024 176.000 0.047 0.000 0.977 138 Q CA 1.507 57.359 55.803 0.081 0.000 0.850 138 Q CB -0.597 28.163 28.738 0.037 0.000 0.901 138 Q HN 0.748 nan 8.270 nan 0.000 0.429 139 G N 0.338 109.153 108.800 0.025 0.000 2.422 139 G HA2 -0.244 3.720 3.960 0.006 0.000 0.218 139 G HA3 -0.244 3.720 3.960 0.006 0.000 0.218 139 G C 1.339 176.247 174.900 0.014 0.000 1.146 139 G CA 0.658 45.767 45.100 0.014 0.000 0.769 139 G HN 0.216 nan 8.290 nan 0.000 0.547 140 M N -0.012 119.594 119.600 0.009 0.000 2.175 140 M HA -0.031 4.453 4.480 0.006 0.000 0.264 140 M C 2.640 178.965 176.300 0.042 0.000 1.063 140 M CA 0.776 56.080 55.300 0.005 0.000 1.119 140 M CB -0.208 32.380 32.600 -0.020 0.000 1.377 140 M HN 0.118 nan 8.290 nan 0.000 0.415 141 V N 0.161 120.116 119.914 0.068 0.000 2.270 141 V HA -0.264 3.860 4.120 0.006 0.000 0.245 141 V C 2.269 178.396 176.094 0.055 0.000 1.043 141 V CA 1.726 64.074 62.300 0.080 0.000 1.014 141 V CB -0.780 31.107 31.823 0.107 0.000 0.645 141 V HN 0.494 nan 8.190 nan 0.000 0.447 142 Q N -0.430 119.397 119.800 0.044 0.000 2.152 142 Q HA -0.229 4.115 4.340 0.006 0.000 0.206 142 Q C 2.011 178.027 176.000 0.026 0.000 0.985 142 Q CA 1.300 57.121 55.803 0.031 0.000 0.863 142 Q CB -0.134 28.617 28.738 0.021 0.000 0.904 142 Q HN 0.576 nan 8.270 nan 0.000 0.422 143 E N -0.835 119.381 120.200 0.025 0.000 2.511 143 E HA -0.011 4.343 4.350 0.006 0.000 0.196 143 E C 1.030 177.646 176.600 0.026 0.000 1.066 143 E CA 0.633 57.046 56.400 0.022 0.000 0.871 143 E CB 0.110 29.820 29.700 0.017 0.000 0.863 143 E HN 0.530 nan 8.360 nan 0.000 0.520 144 G N 1.025 109.845 108.800 0.033 0.000 2.180 144 G HA2 -0.396 3.568 3.960 0.006 0.000 0.263 144 G HA3 -0.396 3.568 3.960 0.006 0.000 0.263 144 G C 1.156 176.079 174.900 0.038 0.000 0.989 144 G CA 0.741 45.862 45.100 0.035 0.000 0.692 144 G HN 0.471 nan 8.290 nan 0.000 0.526 145 A N -0.944 121.899 122.820 0.038 0.000 2.119 145 A HA 0.598 4.922 4.320 0.006 0.000 0.216 145 A C 1.240 178.858 177.584 0.057 0.000 1.152 145 A CA 0.848 52.909 52.037 0.040 0.000 0.708 145 A CB 0.110 19.126 19.000 0.027 0.000 0.805 145 A HN 0.621 nan 8.150 nan 0.000 0.460 146 L N -1.298 119.969 121.223 0.074 0.000 2.331 146 L HA 0.268 4.611 4.340 0.006 0.000 0.275 146 L C 1.413 178.336 176.870 0.088 0.000 1.022 146 L CA -0.609 54.290 54.840 0.099 0.000 0.812 146 L CB 1.652 43.792 42.059 0.135 0.000 1.257 146 L HN 0.098 nan 8.230 nan 0.000 0.435 147 T N -0.134 114.473 114.554 0.089 0.000 2.788 147 T HA -0.054 4.300 4.350 0.006 0.000 0.268 147 T C 0.549 175.292 174.700 0.073 0.000 1.044 147 T CA 1.088 63.232 62.100 0.073 0.000 1.139 147 T CB 0.047 68.958 68.868 0.071 0.000 0.867 147 T HN 0.560 nan 8.240 nan 0.000 0.454 148 S N 0.167 115.921 115.700 0.090 0.000 2.588 148 S HA 0.436 4.910 4.470 0.006 0.000 0.275 148 S C -2.827 171.841 174.600 0.114 0.000 1.130 148 S CA -1.140 57.110 58.200 0.083 0.000 0.855 148 S CB 2.300 65.546 63.200 0.076 0.000 1.116 148 S HN 0.003 nan 8.310 nan 0.000 0.472 149 P HA 0.408 nan 4.420 nan 0.000 0.219 149 P C -1.107 176.301 177.300 0.179 0.000 1.832 149 P CA -0.070 63.125 63.100 0.157 0.000 1.014 149 P CB -0.142 31.638 31.700 0.134 0.000 1.939 150 V N 3.293 123.319 119.914 0.186 0.000 3.049 150 V HA 0.637 4.761 4.120 0.006 0.000 0.309 150 V C -0.492 175.710 176.094 0.180 0.000 1.148 150 V CA -0.711 61.659 62.300 0.117 0.000 0.990 150 V CB 2.405 34.263 31.823 0.058 0.000 1.039 150 V HN 0.301 nan 8.190 nan 0.000 0.430 151 F N 0.691 120.646 119.950 0.009 0.000 2.626 151 F HA 0.957 5.487 4.527 0.005 0.000 0.311 151 F C -0.366 175.345 175.800 -0.148 0.000 1.088 151 F CA -0.767 57.138 58.000 -0.158 0.000 0.949 151 F CB 1.925 40.715 39.000 -0.351 0.000 1.322 151 F HN 0.485 nan 8.300 nan 0.000 0.461 152 S N 0.729 116.336 115.700 -0.155 0.000 2.595 152 S HA 0.895 5.369 4.470 0.006 0.000 0.281 152 S C -1.796 172.692 174.600 -0.186 0.000 1.117 152 S CA -0.816 57.206 58.200 -0.296 0.000 0.873 152 S CB 1.745 64.694 63.200 -0.419 0.000 1.108 152 S HN 0.845 nan 8.310 nan 0.000 0.477 153 V N 2.286 122.056 119.914 -0.241 0.000 2.638 153 V HA 0.538 4.661 4.120 0.006 0.000 0.306 153 V C -1.730 174.379 176.094 0.025 0.000 1.052 153 V CA -0.625 61.638 62.300 -0.062 0.000 0.885 153 V CB 1.575 33.411 31.823 0.022 0.000 0.999 153 V HN 0.940 nan 8.190 nan 0.000 0.424 154 Y N 5.786 126.120 120.300 0.056 0.000 2.331 154 Y HA 0.738 5.292 4.550 0.007 0.000 0.334 154 Y C -1.093 174.800 175.900 -0.012 0.000 0.960 154 Y CA -0.902 57.291 58.100 0.154 0.000 1.130 154 Y CB 1.450 40.069 38.460 0.265 0.000 1.164 154 Y HN 0.532 nan 8.280 nan 0.000 0.458 155 L N 5.725 126.572 121.223 -0.626 0.000 2.325 155 L HA 0.404 4.748 4.340 0.006 0.000 0.281 155 L C 0.021 176.439 176.870 -0.755 0.000 1.004 155 L CA -0.932 53.489 54.840 -0.699 0.000 0.823 155 L CB 1.859 43.473 42.059 -0.742 0.000 1.236 155 L HN 0.591 nan 8.230 nan 0.000 0.415 156 S N 1.627 117.026 115.700 -0.501 0.000 2.455 156 S HA 0.051 4.525 4.470 0.006 0.000 0.278 156 S C 1.252 175.806 174.600 -0.077 0.000 1.216 156 S CA -0.672 57.372 58.200 -0.260 0.000 1.055 156 S CB 0.252 63.467 63.200 0.026 0.000 0.939 156 S HN 0.770 nan 8.310 nan 0.000 0.494 157 N N 4.554 123.187 118.700 -0.111 0.000 2.205 157 N HA -0.171 4.573 4.740 0.006 0.000 0.186 157 N C 0.570 176.090 175.510 0.018 0.000 1.015 157 N CA 1.123 54.150 53.050 -0.039 0.000 0.862 157 N CB -0.039 38.413 38.487 -0.058 0.000 0.986 157 N HN 0.647 nan 8.380 nan 0.000 0.429 158 Q N 0.521 120.336 119.800 0.026 0.000 2.322 158 Q HA 0.162 4.506 4.340 0.006 0.000 0.265 158 Q C -1.373 174.664 176.000 0.062 0.000 0.985 158 Q CA -0.773 55.053 55.803 0.038 0.000 0.849 158 Q CB 0.997 29.754 28.738 0.031 0.000 1.274 158 Q HN 0.391 nan 8.270 nan 0.000 0.449 159 Q N 3.098 122.928 119.800 0.051 0.000 2.374 159 Q HA 0.314 4.658 4.340 0.006 0.000 0.250 159 Q C -0.564 175.447 176.000 0.018 0.000 0.918 159 Q CA -0.449 55.383 55.803 0.049 0.000 0.778 159 Q CB 1.190 29.967 28.738 0.065 0.000 1.328 159 Q HN 0.734 nan 8.270 nan 0.000 0.445 160 G N 1.278 110.094 108.800 0.025 0.000 2.437 160 G HA2 -0.067 3.897 3.960 0.006 0.000 0.212 160 G HA3 -0.067 3.897 3.960 0.006 0.000 0.212 160 G C 0.859 175.768 174.900 0.015 0.000 1.174 160 G CA 0.996 46.106 45.100 0.016 0.000 0.811 160 G HN 0.595 nan 8.290 nan 0.000 0.537 161 S N -1.472 114.244 115.700 0.027 0.000 3.102 161 S HA 0.195 4.669 4.470 0.006 0.000 0.265 161 S C 0.852 175.479 174.600 0.045 0.000 1.072 161 S CA 0.624 58.841 58.200 0.028 0.000 0.946 161 S CB -0.336 62.884 63.200 0.034 0.000 0.901 161 S HN 0.205 nan 8.310 nan 0.000 0.437 162 S N 1.475 117.213 115.700 0.063 0.000 2.555 162 S HA 0.396 4.870 4.470 0.006 0.000 0.293 162 S C 1.015 175.696 174.600 0.135 0.000 1.248 162 S CA 0.597 58.855 58.200 0.097 0.000 1.096 162 S CB 0.515 63.774 63.200 0.098 0.000 0.881 162 S HN 0.607 nan 8.310 nan 0.000 0.498 163 G N 2.882 111.790 108.800 0.181 0.000 2.939 163 G HA2 0.559 4.523 3.960 0.006 0.000 0.216 163 G HA3 0.559 4.523 3.960 0.006 0.000 0.216 163 G C 0.681 175.713 174.900 0.220 0.000 1.125 163 G CA 0.326 45.617 45.100 0.317 0.000 0.766 163 G HN 1.285 nan 8.290 nan 0.000 0.541 164 G N -1.049 107.872 108.800 0.201 0.000 2.250 164 G HA2 0.529 4.493 3.960 0.006 0.000 0.252 164 G HA3 0.529 4.493 3.960 0.006 0.000 0.252 164 G C -1.135 173.910 174.900 0.242 0.000 1.325 164 G CA -0.023 45.220 45.100 0.238 0.000 1.091 164 G HN 1.444 nan 8.290 nan 0.000 0.476 165 A N -1.792 121.170 122.820 0.238 0.000 2.604 165 A HA 0.823 5.147 4.320 0.006 0.000 0.295 165 A C -1.216 176.394 177.584 0.043 0.000 1.067 165 A CA 0.037 52.154 52.037 0.133 0.000 0.683 165 A CB 1.742 20.825 19.000 0.138 0.000 1.281 165 A HN 1.884 nan 8.150 nan 0.000 0.407 166 V N 1.294 121.138 119.914 -0.116 0.000 2.417 166 V HA 0.568 4.691 4.120 0.006 0.000 0.291 166 V C -0.445 175.469 176.094 -0.299 0.000 1.024 166 V CA -0.493 61.610 62.300 -0.330 0.000 0.861 166 V CB 1.477 32.841 31.823 -0.765 0.000 0.985 166 V HN 0.704 nan 8.190 nan 0.000 0.436 167 V N 5.372 125.130 119.914 -0.259 0.000 2.495 167 V HA 0.532 4.656 4.120 0.006 0.000 0.298 167 V C -0.715 175.238 176.094 -0.234 0.000 1.031 167 V CA -0.544 61.688 62.300 -0.113 0.000 0.871 167 V CB 1.646 33.494 31.823 0.043 0.000 0.988 167 V HN 0.651 nan 8.190 nan 0.000 0.432 168 F N 2.488 122.483 119.950 0.075 0.000 2.436 168 F HA 0.711 5.241 4.527 0.005 0.000 0.340 168 F C 1.156 177.021 175.800 0.108 0.000 1.113 168 F CA 0.506 58.573 58.000 0.112 0.000 1.022 168 F CB 1.857 40.889 39.000 0.053 0.000 1.128 168 F HN 0.734 nan 8.300 nan 0.000 0.466 169 G N 1.272 110.248 108.800 0.293 0.000 2.176 169 G HA2 0.182 4.145 3.960 0.006 0.000 0.232 169 G HA3 0.182 4.145 3.960 0.006 0.000 0.232 169 G C 0.202 175.190 174.900 0.146 0.000 0.986 169 G CA -0.151 45.071 45.100 0.204 0.000 0.643 169 G HN 1.525 nan 8.290 nan 0.000 0.522 170 G N -2.093 106.785 108.800 0.130 0.000 2.360 170 G HA2 0.667 4.631 3.960 0.006 0.000 0.276 170 G HA3 0.667 4.631 3.960 0.006 0.000 0.276 170 G C -0.599 174.374 174.900 0.121 0.000 1.256 170 G CA 0.728 45.896 45.100 0.112 0.000 0.890 170 G HN 1.807 nan 8.290 nan 0.000 0.486 171 V N -2.382 117.629 119.914 0.162 0.000 3.126 171 V HA 0.889 5.013 4.120 0.006 0.000 0.314 171 V C -1.472 174.761 176.094 0.232 0.000 1.138 171 V CA -0.726 61.733 62.300 0.267 0.000 1.034 171 V CB 2.169 34.186 31.823 0.323 0.000 1.075 171 V HN 0.880 nan 8.190 nan 0.000 0.442 172 D N 0.854 121.395 120.400 0.234 0.000 2.549 172 D HA 0.361 5.005 4.640 0.006 0.000 0.251 172 D C 0.933 177.185 176.300 -0.080 0.000 1.153 172 D CA 0.257 54.286 54.000 0.049 0.000 0.861 172 D CB 2.207 43.007 40.800 -0.000 0.000 1.207 172 D HN 0.827 nan 8.370 nan 0.000 0.543 173 S N 1.677 117.281 115.700 -0.159 0.000 2.547 173 S HA -0.140 4.334 4.470 0.006 0.000 0.235 173 S C 1.540 175.790 174.600 -0.583 0.000 0.980 173 S CA 0.897 58.783 58.200 -0.523 0.000 0.941 173 S CB -0.323 62.640 63.200 -0.396 0.000 0.763 173 S HN 0.375 nan 8.310 nan 0.000 0.532 174 S N 1.111 116.585 115.700 -0.378 0.000 2.562 174 S HA 0.255 4.728 4.470 0.006 0.000 0.221 174 S C 1.375 175.713 174.600 -0.437 0.000 0.975 174 S CA -0.068 57.919 58.200 -0.355 0.000 0.918 174 S CB -0.616 62.436 63.200 -0.247 0.000 0.772 174 S HN 0.557 nan 8.310 nan 0.000 0.531 175 L N 0.387 121.287 121.223 -0.538 0.000 2.592 175 L HA 0.346 4.690 4.340 0.006 0.000 0.227 175 L C 0.248 176.850 176.870 -0.446 0.000 1.127 175 L CA -0.249 54.187 54.840 -0.673 0.000 0.884 175 L CB -0.253 41.318 42.059 -0.813 0.000 1.065 175 L HN 0.559 nan 8.230 nan 0.000 0.457 176 Y N -2.741 117.266 120.300 -0.489 0.000 2.689 176 Y HA 0.700 5.253 4.550 0.005 0.000 0.333 176 Y C -0.359 175.440 175.900 -0.168 0.000 1.190 176 Y CA -1.522 56.411 58.100 -0.278 0.000 1.063 176 Y CB 0.932 39.215 38.460 -0.295 0.000 1.294 176 Y HN -0.123 nan 8.280 nan 0.000 0.466 177 T N -1.175 113.420 114.554 0.067 0.000 2.916 177 T HA 0.793 5.147 4.350 0.006 0.000 0.292 177 T C 0.279 175.062 174.700 0.138 0.000 1.055 177 T CA -0.203 61.894 62.100 -0.006 0.000 1.009 177 T CB 1.132 69.986 68.868 -0.024 0.000 1.118 177 T HN 2.372 nan 8.240 nan 0.000 0.497 178 G N 1.373 110.215 108.800 0.069 0.000 2.584 178 G HA2 -0.104 3.859 3.960 0.006 0.000 0.229 178 G HA3 -0.104 3.859 3.960 0.006 0.000 0.229 178 G C -0.733 174.211 174.900 0.073 0.000 1.320 178 G CA -0.309 44.839 45.100 0.080 0.000 0.891 178 G HN 1.001 nan 8.290 nan 0.000 0.573 179 Q N -0.857 118.884 119.800 -0.098 0.000 2.204 179 Q HA 0.669 5.013 4.340 0.006 0.000 0.254 179 Q C 0.064 175.747 176.000 -0.528 0.000 0.981 179 Q CA -0.807 54.816 55.803 -0.299 0.000 0.897 179 Q CB 1.891 30.260 28.738 -0.614 0.000 1.273 179 Q HN 0.511 nan 8.270 nan 0.000 0.464 180 I N 1.793 122.035 120.570 -0.548 0.000 2.342 180 I HA 0.167 4.341 4.170 0.006 0.000 0.291 180 I C -0.992 174.575 176.117 -0.917 0.000 1.010 180 I CA -0.333 60.530 61.300 -0.729 0.000 1.308 180 I CB 0.340 37.826 38.000 -0.857 0.000 1.400 180 I HN 0.425 nan 8.210 nan 0.000 0.488 181 Y N 4.461 124.517 120.300 -0.407 0.000 2.360 181 Y HA 0.353 4.908 4.550 0.007 0.000 0.337 181 Y C -0.464 175.191 175.900 -0.407 0.000 1.039 181 Y CA -0.563 57.400 58.100 -0.230 0.000 1.109 181 Y CB 1.075 39.623 38.460 0.146 0.000 1.201 181 Y HN 0.461 nan 8.280 nan 0.000 0.458 182 W N 1.618 122.999 121.300 0.135 0.000 2.509 182 W HA 0.784 5.448 4.660 0.007 0.000 0.351 182 W C -0.632 175.884 176.519 -0.006 0.000 1.107 182 W CA -0.842 56.491 57.345 -0.019 0.000 1.264 182 W CB 1.551 30.991 29.460 -0.033 0.000 1.312 182 W HN 0.571 nan 8.180 nan 0.000 0.608 183 A N 3.005 125.944 122.820 0.198 0.000 2.520 183 A HA 0.706 5.030 4.320 0.006 0.000 0.298 183 A C -2.803 174.835 177.584 0.091 0.000 1.051 183 A CA -1.663 50.441 52.037 0.112 0.000 0.690 183 A CB 1.403 20.425 19.000 0.037 0.000 1.281 183 A HN 0.315 nan 8.150 nan 0.000 0.402 184 P HA 0.354 nan 4.420 nan 0.000 0.278 184 P C -0.217 177.111 177.300 0.046 0.000 1.238 184 P CA -0.141 62.988 63.100 0.047 0.000 0.794 184 P CB 1.158 32.876 31.700 0.029 0.000 0.955 185 V N 2.599 122.538 119.914 0.041 0.000 2.686 185 V HA 0.121 4.245 4.120 0.006 0.000 0.295 185 V C 1.629 177.720 176.094 -0.005 0.000 1.055 185 V CA 0.739 63.057 62.300 0.030 0.000 1.050 185 V CB 0.730 32.538 31.823 -0.024 0.000 0.984 185 V HN 0.795 nan 8.190 nan 0.000 0.482 186 T N 0.787 115.344 114.554 0.003 0.000 3.132 186 T HA 0.311 4.665 4.350 0.006 0.000 0.274 186 T C 0.100 174.792 174.700 -0.014 0.000 1.011 186 T CA -0.145 61.954 62.100 -0.001 0.000 0.899 186 T CB 0.162 69.042 68.868 0.021 0.000 1.089 186 T HN 0.566 nan 8.240 nan 0.000 0.543 187 Q N 0.015 119.789 119.800 -0.042 0.000 2.501 187 Q HA 0.350 4.694 4.340 0.006 0.000 0.288 187 Q C -0.484 175.430 176.000 -0.144 0.000 1.051 187 Q CA -0.444 55.331 55.803 -0.047 0.000 0.788 187 Q CB 2.172 30.920 28.738 0.016 0.000 1.469 187 Q HN 0.290 nan 8.270 nan 0.000 0.416 188 E N 0.626 120.728 120.200 -0.163 0.000 2.340 188 E HA 0.095 4.449 4.350 0.006 0.000 0.194 188 E C 1.282 177.572 176.600 -0.516 0.000 0.996 188 E CA 0.399 56.613 56.400 -0.310 0.000 0.869 188 E CB 0.607 30.179 29.700 -0.214 0.000 0.835 188 E HN 0.410 nan 8.360 nan 0.000 0.493 189 L N -0.546 120.448 121.223 -0.381 0.000 2.609 189 L HA 0.225 4.568 4.340 0.006 0.000 0.230 189 L C -0.014 176.404 176.870 -0.752 0.000 1.087 189 L CA 0.106 54.610 54.840 -0.560 0.000 0.874 189 L CB 0.423 42.198 42.059 -0.473 0.000 1.114 189 L HN 0.046 nan 8.230 nan 0.000 0.488 190 Y N -2.419 117.745 120.300 -0.227 0.000 2.633 190 Y HA 0.298 4.852 4.550 0.007 0.000 0.339 190 Y C -0.847 174.908 175.900 -0.241 0.000 1.045 190 Y CA -1.179 56.834 58.100 -0.146 0.000 1.098 190 Y CB 0.837 39.303 38.460 0.010 0.000 1.296 190 Y HN -0.147 nan 8.280 nan 0.000 0.494 191 W N 2.588 124.039 121.300 0.252 0.000 2.430 191 W HA 0.396 5.059 4.660 0.005 0.000 0.380 191 W C -0.137 176.466 176.519 0.139 0.000 1.045 191 W CA -0.125 57.328 57.345 0.180 0.000 1.547 191 W CB 0.173 29.795 29.460 0.270 0.000 1.554 191 W HN 0.221 nan 8.180 nan 0.000 0.378 192 Q N 4.623 124.550 119.800 0.211 0.000 2.353 192 Q HA 0.694 5.037 4.340 0.006 0.000 0.268 192 Q C -0.559 175.503 176.000 0.103 0.000 1.045 192 Q CA -0.736 55.154 55.803 0.145 0.000 0.811 192 Q CB 1.641 30.442 28.738 0.105 0.000 1.305 192 Q HN 0.586 nan 8.270 nan 0.000 0.447 193 I N -0.797 119.818 120.570 0.076 0.000 3.074 193 I HA 0.813 4.987 4.170 0.006 0.000 0.310 193 I C -0.051 176.088 176.117 0.038 0.000 1.153 193 I CA -1.381 59.950 61.300 0.051 0.000 0.993 193 I CB 1.955 39.975 38.000 0.035 0.000 1.237 193 I HN 0.628 nan 8.210 nan 0.000 0.443 194 G N 2.659 111.483 108.800 0.040 0.000 2.420 194 G HA2 0.651 4.615 3.960 0.006 0.000 0.284 194 G HA3 0.651 4.615 3.960 0.006 0.000 0.284 194 G C -0.838 174.082 174.900 0.033 0.000 1.177 194 G CA -0.637 44.491 45.100 0.046 0.000 0.841 194 G HN 0.564 nan 8.290 nan 0.000 0.527 195 I N 0.946 121.538 120.570 0.036 0.000 2.406 195 I HA 0.222 4.396 4.170 0.006 0.000 0.290 195 I C 0.713 176.871 176.117 0.067 0.000 0.999 195 I CA -0.348 60.967 61.300 0.025 0.000 1.124 195 I CB 2.420 40.385 38.000 -0.059 0.000 1.289 195 I HN 0.687 nan 8.210 nan 0.000 0.441 196 E N 3.102 123.344 120.200 0.069 0.000 2.340 196 E HA 0.011 4.364 4.350 0.006 0.000 0.194 196 E C -0.033 176.606 176.600 0.066 0.000 0.996 196 E CA 0.463 56.904 56.400 0.068 0.000 0.869 196 E CB 0.578 30.308 29.700 0.051 0.000 0.835 196 E HN 0.446 nan 8.360 nan 0.000 0.493 197 E N -0.512 119.721 120.200 0.054 0.000 2.407 197 E HA 0.330 4.683 4.350 0.006 0.000 0.279 197 E C -2.108 174.497 176.600 0.008 0.000 1.012 197 E CA -0.787 55.627 56.400 0.023 0.000 0.800 197 E CB 1.221 30.898 29.700 -0.038 0.000 1.276 197 E HN -0.074 nan 8.360 nan 0.000 0.452 198 F N 3.734 123.549 119.950 -0.225 0.000 2.536 198 F HA 0.626 5.157 4.527 0.006 0.000 0.322 198 F C -2.072 173.452 175.800 -0.460 0.000 1.144 198 F CA -0.707 57.052 58.000 -0.402 0.000 0.924 198 F CB 0.723 39.533 39.000 -0.316 0.000 1.181 198 F HN 0.389 nan 8.300 nan 0.000 0.438 199 L N 6.447 126.983 121.223 -1.145 0.000 2.342 199 L HA 0.569 4.913 4.340 0.006 0.000 0.271 199 L C -0.626 175.599 176.870 -1.074 0.000 1.008 199 L CA -0.541 53.758 54.840 -0.902 0.000 0.818 199 L CB 2.048 43.790 42.059 -0.528 0.000 1.296 199 L HN 0.508 nan 8.230 nan 0.000 0.427 200 I N 2.370 122.500 120.570 -0.733 0.000 2.359 200 I HA 0.515 4.689 4.170 0.006 0.000 0.284 200 I C 0.931 176.862 176.117 -0.310 0.000 1.018 200 I CA -0.091 60.908 61.300 -0.502 0.000 1.173 200 I CB 0.721 38.498 38.000 -0.370 0.000 1.326 200 I HN 0.820 nan 8.210 nan 0.000 0.462 201 G N 5.054 113.712 108.800 -0.237 0.000 2.561 201 G HA2 -0.284 3.679 3.960 0.006 0.000 0.289 201 G HA3 -0.284 3.679 3.960 0.006 0.000 0.289 201 G C 0.796 175.587 174.900 -0.182 0.000 1.169 201 G CA 0.195 45.203 45.100 -0.154 0.000 0.980 201 G HN 0.825 nan 8.290 nan 0.000 0.550 202 G N 0.169 108.878 108.800 -0.152 0.000 3.233 202 G HA2 0.447 4.411 3.960 0.006 0.000 0.234 202 G HA3 0.447 4.411 3.960 0.006 0.000 0.234 202 G C 0.592 175.388 174.900 -0.174 0.000 1.137 202 G CA 1.154 46.164 45.100 -0.150 0.000 0.763 202 G HN 0.774 nan 8.290 nan 0.000 0.549 203 Q N 1.196 120.870 119.800 -0.210 0.000 2.303 203 Q HA 0.615 4.959 4.340 0.006 0.000 0.257 203 Q C -0.095 175.725 176.000 -0.299 0.000 0.941 203 Q CA -0.719 54.953 55.803 -0.219 0.000 0.931 203 Q CB 1.228 29.846 28.738 -0.200 0.000 1.215 203 Q HN 0.125 nan 8.270 nan 0.000 0.437 204 A N 2.948 125.616 122.820 -0.253 0.000 2.454 204 A HA 0.160 4.483 4.320 0.006 0.000 0.260 204 A C 1.054 178.426 177.584 -0.353 0.000 1.106 204 A CA 0.263 52.127 52.037 -0.288 0.000 0.780 204 A CB 0.424 19.311 19.000 -0.189 0.000 1.044 204 A HN 1.004 nan 8.150 nan 0.000 0.498 205 S N 2.763 118.148 115.700 -0.525 0.000 2.406 205 S HA 0.204 4.678 4.470 0.006 0.000 0.228 205 S C 1.551 175.901 174.600 -0.416 0.000 1.020 205 S CA 1.072 58.786 58.200 -0.810 0.000 0.965 205 S CB -0.601 61.503 63.200 -1.826 0.000 0.798 205 S HN 2.547 nan 8.310 nan 0.000 0.488 206 G N 0.097 108.781 108.800 -0.193 0.000 2.168 206 G HA2 -0.242 3.722 3.960 0.006 0.000 0.257 206 G HA3 -0.242 3.722 3.960 0.006 0.000 0.257 206 G C 0.448 175.453 174.900 0.174 0.000 0.997 206 G CA 0.461 45.561 45.100 -0.001 0.000 0.708 206 G HN 0.473 nan 8.290 nan 0.000 0.520 207 W N -0.413 120.840 121.300 -0.078 0.000 2.355 207 W HA 0.078 4.742 4.660 0.006 0.000 0.309 207 W C 2.200 178.793 176.519 0.123 0.000 1.206 207 W CA 0.983 58.233 57.345 -0.160 0.000 1.284 207 W CB -1.117 28.068 29.460 -0.460 0.000 1.145 207 W HN 0.409 nan 8.180 nan 0.000 0.502 208 c N 1.160 120.004 118.600 0.406 0.000 2.269 208 c HA 0.096 4.670 4.570 0.006 0.000 0.378 208 c C 2.403 176.611 174.090 0.196 0.000 1.319 208 c CA 0.278 56.794 56.329 0.312 0.000 1.721 208 c CB -2.355 40.323 42.510 0.279 0.000 1.998 208 c HN 0.311 nan 8.230 nan 0.000 0.582 209 S N 1.617 117.422 115.700 0.175 0.000 2.359 209 S HA -0.206 4.267 4.470 0.006 0.000 0.224 209 S C 1.155 175.815 174.600 0.101 0.000 1.035 209 S CA 1.388 59.657 58.200 0.115 0.000 1.018 209 S CB -0.284 62.976 63.200 0.100 0.000 0.876 209 S HN 0.776 nan 8.310 nan 0.000 0.448 210 E N 1.310 121.577 120.200 0.113 0.000 2.419 210 E HA 0.456 4.810 4.350 0.006 0.000 0.190 210 E C 0.412 177.069 176.600 0.095 0.000 1.040 210 E CA 0.038 56.491 56.400 0.089 0.000 0.900 210 E CB 0.217 29.961 29.700 0.074 0.000 1.054 210 E HN 0.705 nan 8.360 nan 0.000 0.462 211 G N 0.048 108.919 108.800 0.119 0.000 2.784 211 G HA2 -0.158 3.806 3.960 0.006 0.000 0.686 211 G HA3 -0.158 3.806 3.960 0.006 0.000 0.686 211 G C -0.568 174.431 174.900 0.164 0.000 1.156 211 G CA -0.947 44.225 45.100 0.121 0.000 0.757 211 G HN 0.195 nan 8.290 nan 0.000 0.642 212 c N 2.226 120.936 118.600 0.184 0.000 2.889 212 c HA 0.922 5.496 4.570 0.006 0.000 0.307 212 c C -0.267 173.939 174.090 0.193 0.000 1.251 212 c CA -0.869 55.620 56.329 0.267 0.000 1.593 212 c CB 2.154 44.913 42.510 0.414 0.000 2.104 212 c HN 0.892 nan 8.230 nan 0.000 0.476 213 Q N 0.698 120.633 119.800 0.225 0.000 2.413 213 Q HA 0.783 5.126 4.340 0.006 0.000 0.276 213 Q C -0.835 175.267 176.000 0.168 0.000 1.099 213 Q CA -0.261 55.627 55.803 0.141 0.000 0.814 213 Q CB 2.262 31.060 28.738 0.100 0.000 1.379 213 Q HN 0.903 nan 8.270 nan 0.000 0.436 214 A N 2.284 125.150 122.820 0.077 0.000 2.393 214 A HA 0.731 5.055 4.320 0.006 0.000 0.306 214 A C -0.850 176.760 177.584 0.044 0.000 1.050 214 A CA -0.593 51.474 52.037 0.049 0.000 0.724 214 A CB 0.945 19.869 19.000 -0.127 0.000 1.248 214 A HN 0.679 nan 8.150 nan 0.000 0.424 215 I N 2.027 122.627 120.570 0.050 0.000 2.353 215 I HA 0.299 4.473 4.170 0.006 0.000 0.293 215 I C -0.509 175.665 176.117 0.095 0.000 0.992 215 I CA -0.682 60.668 61.300 0.083 0.000 1.268 215 I CB 1.901 39.916 38.000 0.025 0.000 1.387 215 I HN 0.336 nan 8.210 nan 0.000 0.478 216 V N 5.538 125.569 119.914 0.196 0.000 2.334 216 V HA 0.212 4.336 4.120 0.006 0.000 0.267 216 V C -0.354 175.894 176.094 0.256 0.000 1.040 216 V CA -0.182 62.250 62.300 0.219 0.000 0.866 216 V CB 0.943 32.955 31.823 0.315 0.000 1.019 216 V HN 0.589 nan 8.190 nan 0.000 0.468 217 D N 3.487 123.995 120.400 0.179 0.000 2.469 217 D HA 0.198 4.841 4.640 0.006 0.000 0.251 217 D C 1.144 177.534 176.300 0.150 0.000 1.173 217 D CA -0.263 53.839 54.000 0.170 0.000 0.882 217 D CB 2.058 42.931 40.800 0.121 0.000 1.129 217 D HN 0.577 nan 8.370 nan 0.000 0.549 218 T N -0.065 114.573 114.554 0.141 0.000 3.163 218 T HA 0.105 4.459 4.350 0.006 0.000 0.260 218 T C 1.491 176.281 174.700 0.151 0.000 1.156 218 T CA 0.346 62.520 62.100 0.123 0.000 1.072 218 T CB 0.127 69.048 68.868 0.088 0.000 0.937 218 T HN 0.312 nan 8.240 nan 0.000 0.528 219 G N -0.011 108.895 108.800 0.175 0.000 3.189 219 G HA2 0.328 4.292 3.960 0.006 0.000 0.225 219 G HA3 0.328 4.292 3.960 0.006 0.000 0.225 219 G C 0.227 175.239 174.900 0.186 0.000 1.159 219 G CA -0.060 45.181 45.100 0.236 0.000 0.763 219 G HN 0.540 nan 8.290 nan 0.000 0.549 220 T N -1.792 112.842 114.554 0.134 0.000 2.901 220 T HA 0.549 4.903 4.350 0.006 0.000 0.293 220 T C 0.807 175.583 174.700 0.127 0.000 1.084 220 T CA -0.243 61.916 62.100 0.100 0.000 1.008 220 T CB 2.012 70.909 68.868 0.048 0.000 1.170 220 T HN -0.090 nan 8.240 nan 0.000 0.509 221 S N 0.851 116.627 115.700 0.127 0.000 2.748 221 S HA 0.428 4.901 4.470 0.006 0.000 0.241 221 S C 0.542 175.230 174.600 0.146 0.000 1.064 221 S CA -0.298 57.989 58.200 0.144 0.000 0.892 221 S CB -0.074 63.215 63.200 0.147 0.000 0.810 221 S HN 0.544 nan 8.310 nan 0.000 0.555 222 L N 2.522 123.828 121.223 0.138 0.000 2.473 222 L HA 0.259 4.603 4.340 0.006 0.000 0.268 222 L C -0.241 176.725 176.870 0.160 0.000 1.215 222 L CA -0.133 54.803 54.840 0.160 0.000 0.823 222 L CB 0.074 42.227 42.059 0.157 0.000 1.099 222 L HN 0.203 nan 8.230 nan 0.000 0.483 223 L N 1.192 122.533 121.223 0.196 0.000 2.331 223 L HA 0.203 4.547 4.340 0.006 0.000 0.278 223 L C 0.191 177.158 176.870 0.162 0.000 1.106 223 L CA -0.082 54.878 54.840 0.199 0.000 0.824 223 L CB 0.899 43.130 42.059 0.287 0.000 1.142 223 L HN 0.594 nan 8.230 nan 0.000 0.443 224 T N 3.026 117.652 114.554 0.120 0.000 2.767 224 T HA 0.461 4.815 4.350 0.006 0.000 0.288 224 T C -0.068 174.604 174.700 -0.046 0.000 0.963 224 T CA -0.331 61.790 62.100 0.035 0.000 1.019 224 T CB 1.565 70.433 68.868 -0.001 0.000 0.923 224 T HN 0.203 nan 8.240 nan 0.000 0.468 225 V N 6.276 126.054 119.914 -0.228 0.000 2.715 225 V HA 0.411 4.535 4.120 0.006 0.000 0.310 225 V C -2.297 173.346 176.094 -0.751 0.000 1.054 225 V CA -2.578 59.330 62.300 -0.653 0.000 0.928 225 V CB 1.921 33.486 31.823 -0.429 0.000 1.007 225 V HN 0.655 nan 8.190 nan 0.000 0.437 226 P HA 0.059 nan 4.420 nan 0.000 0.264 226 P C 0.141 176.908 177.300 -0.888 0.000 1.193 226 P CA 0.024 62.541 63.100 -0.971 0.000 0.763 226 P CB 0.447 31.383 31.700 -1.273 0.000 0.810 227 Q N 3.729 123.050 119.800 -0.798 0.000 2.226 227 Q HA -0.266 4.078 4.340 0.006 0.000 0.204 227 Q C 1.684 177.319 176.000 -0.609 0.000 0.975 227 Q CA 1.499 56.866 55.803 -0.727 0.000 0.866 227 Q CB -0.982 27.086 28.738 -1.117 0.000 0.915 227 Q HN 0.467 nan 8.270 nan 0.000 0.440 228 Q N -0.369 119.000 119.800 -0.717 0.000 2.364 228 Q HA -0.160 4.184 4.340 0.006 0.000 0.207 228 Q C 0.520 176.197 176.000 -0.538 0.000 0.970 228 Q CA 1.229 56.680 55.803 -0.587 0.000 0.888 228 Q CB -0.215 28.187 28.738 -0.560 0.000 0.951 228 Q HN 0.583 nan 8.270 nan 0.000 0.469 229 Y N -0.394 119.459 120.300 -0.746 0.000 2.458 229 Y HA 0.262 4.816 4.550 0.006 0.000 0.256 229 Y C 1.956 177.557 175.900 -0.498 0.000 1.159 229 Y CA -0.648 56.870 58.100 -0.970 0.000 1.261 229 Y CB 0.012 37.337 38.460 -1.892 0.000 1.119 229 Y HN -0.024 nan 8.280 nan 0.000 0.524 230 M N -0.652 118.788 119.600 -0.265 0.000 2.108 230 M HA -0.212 4.272 4.480 0.006 0.000 0.261 230 M C 2.106 178.340 176.300 -0.110 0.000 1.066 230 M CA 1.293 56.467 55.300 -0.210 0.000 1.107 230 M CB -0.995 31.445 32.600 -0.267 0.000 1.356 230 M HN 0.113 nan 8.290 nan 0.000 0.406 231 S N 0.569 116.228 115.700 -0.069 0.000 2.368 231 S HA -0.085 4.389 4.470 0.006 0.000 0.225 231 S C 2.014 176.653 174.600 0.064 0.000 1.030 231 S CA 1.321 59.516 58.200 -0.008 0.000 0.999 231 S CB -0.301 62.903 63.200 0.007 0.000 0.844 231 S HN 0.587 nan 8.310 nan 0.000 0.459 232 A N 0.854 123.768 122.820 0.157 0.000 1.933 232 A HA -0.016 4.308 4.320 0.006 0.000 0.218 232 A C 2.094 179.809 177.584 0.218 0.000 1.175 232 A CA 1.175 53.362 52.037 0.251 0.000 0.628 232 A CB -0.587 18.734 19.000 0.534 0.000 0.814 232 A HN 0.418 nan 8.150 nan 0.000 0.444 233 L N -0.353 121.013 121.223 0.239 0.000 2.056 233 L HA -0.034 4.310 4.340 0.006 0.000 0.207 233 L C 2.299 179.210 176.870 0.069 0.000 1.078 233 L CA 1.429 56.377 54.840 0.179 0.000 0.749 233 L CB -0.327 41.839 42.059 0.178 0.000 0.901 233 L HN 0.399 nan 8.230 nan 0.000 0.433 234 L N -1.368 119.852 121.223 -0.006 0.000 2.141 234 L HA -0.208 4.135 4.340 0.006 0.000 0.209 234 L C 2.524 179.420 176.870 0.043 0.000 1.094 234 L CA 1.101 55.930 54.840 -0.019 0.000 0.763 234 L CB -0.499 41.507 42.059 -0.089 0.000 0.908 234 L HN 0.382 nan 8.230 nan 0.000 0.437 235 Q N -0.331 119.499 119.800 0.051 0.000 2.123 235 Q HA -0.118 4.225 4.340 0.006 0.000 0.199 235 Q C 2.421 178.458 176.000 0.061 0.000 0.966 235 Q CA 1.373 57.209 55.803 0.056 0.000 0.845 235 Q CB -0.126 28.646 28.738 0.056 0.000 0.907 235 Q HN 0.543 nan 8.270 nan 0.000 0.439 236 A N 0.608 123.469 122.820 0.068 0.000 2.015 236 A HA -0.121 4.202 4.320 0.006 0.000 0.219 236 A C 2.035 179.669 177.584 0.083 0.000 1.163 236 A CA 1.683 53.757 52.037 0.062 0.000 0.646 236 A CB -0.413 18.620 19.000 0.054 0.000 0.806 236 A HN 0.471 nan 8.150 nan 0.000 0.448 237 T N -4.609 110.010 114.554 0.107 0.000 3.069 237 T HA 0.416 4.770 4.350 0.006 0.000 0.252 237 T C 1.256 176.025 174.700 0.116 0.000 1.053 237 T CA 0.899 63.084 62.100 0.142 0.000 0.964 237 T CB 0.108 69.104 68.868 0.214 0.000 1.005 237 T HN 1.590 nan 8.240 nan 0.000 0.532 238 G N 1.384 110.240 108.800 0.092 0.000 2.198 238 G HA2 -0.016 3.948 3.960 0.006 0.000 0.260 238 G HA3 -0.016 3.948 3.960 0.006 0.000 0.260 238 G C 0.239 175.200 174.900 0.102 0.000 1.025 238 G CA -0.074 45.076 45.100 0.084 0.000 0.769 238 G HN 1.129 nan 8.290 nan 0.000 0.507 239 A N -0.953 121.940 122.820 0.120 0.000 2.271 239 A HA 0.867 5.191 4.320 0.006 0.000 0.288 239 A C 0.244 177.924 177.584 0.160 0.000 1.094 239 A CA 0.449 52.583 52.037 0.163 0.000 0.828 239 A CB 1.071 20.194 19.000 0.205 0.000 1.091 239 A HN 1.321 nan 8.150 nan 0.000 0.493 240 Q N 0.385 120.299 119.800 0.190 0.000 2.274 240 Q HA 0.406 4.750 4.340 0.006 0.000 0.268 240 Q C -0.750 175.374 176.000 0.206 0.000 1.015 240 Q CA -0.326 55.576 55.803 0.164 0.000 0.775 240 Q CB 1.332 30.129 28.738 0.098 0.000 1.256 240 Q HN 0.783 nan 8.270 nan 0.000 0.442 241 E N 2.603 122.953 120.200 0.251 0.000 2.373 241 E HA 0.089 4.442 4.350 0.006 0.000 0.267 241 E C -0.644 175.964 176.600 0.014 0.000 1.032 241 E CA -0.244 56.265 56.400 0.180 0.000 0.889 241 E CB 0.633 30.483 29.700 0.251 0.000 0.984 241 E HN 0.737 nan 8.360 nan 0.000 0.425 242 D N 2.019 122.372 120.400 -0.078 0.000 2.549 242 D HA -0.027 4.617 4.640 0.006 0.000 0.270 242 D C 0.905 177.081 176.300 -0.206 0.000 1.181 242 D CA -0.328 53.603 54.000 -0.115 0.000 1.070 242 D CB 0.309 41.058 40.800 -0.085 0.000 1.154 242 D HN 0.619 nan 8.370 nan 0.000 0.602 243 E N -0.583 119.395 120.200 -0.370 0.000 2.118 243 E HA -0.266 4.088 4.350 0.006 0.000 0.195 243 E C 1.003 177.234 176.600 -0.614 0.000 0.992 243 E CA 1.227 57.302 56.400 -0.542 0.000 0.804 243 E CB -0.715 28.524 29.700 -0.768 0.000 0.741 243 E HN 0.530 nan 8.360 nan 0.000 0.458 244 Y N 0.817 121.080 120.300 -0.062 0.000 2.502 244 Y HA 0.297 4.851 4.550 0.006 0.000 0.295 244 Y C 1.647 177.482 175.900 -0.108 0.000 1.193 244 Y CA 0.204 58.267 58.100 -0.062 0.000 1.295 244 Y CB 0.050 38.486 38.460 -0.041 0.000 1.059 244 Y HN 0.231 nan 8.280 nan 0.000 0.514 245 G N 0.453 109.182 108.800 -0.118 0.000 2.176 245 G HA2 -0.277 3.687 3.960 0.006 0.000 0.252 245 G HA3 -0.277 3.687 3.960 0.006 0.000 0.252 245 G C -0.042 174.551 174.900 -0.511 0.000 1.024 245 G CA -0.096 44.853 45.100 -0.252 0.000 0.755 245 G HN 0.434 nan 8.290 nan 0.000 0.507 246 Q N -1.320 118.255 119.800 -0.376 0.000 2.215 246 Q HA 0.710 5.054 4.340 0.006 0.000 0.256 246 Q C -0.679 175.011 176.000 -0.517 0.000 0.972 246 Q CA -0.735 54.852 55.803 -0.361 0.000 0.889 246 Q CB 1.027 29.766 28.738 0.003 0.000 1.281 246 Q HN 0.198 nan 8.270 nan 0.000 0.456 247 F N 1.785 121.821 119.950 0.142 0.000 2.325 247 F HA 0.361 4.892 4.527 0.006 0.000 0.369 247 F C -0.551 175.338 175.800 0.149 0.000 1.095 247 F CA -0.652 57.424 58.000 0.127 0.000 1.082 247 F CB 0.393 39.469 39.000 0.126 0.000 1.289 247 F HN 0.216 nan 8.300 nan 0.000 0.462 248 L N 4.245 125.617 121.223 0.248 0.000 2.375 248 L HA 0.832 5.176 4.340 0.006 0.000 0.271 248 L C -0.060 176.933 176.870 0.204 0.000 1.107 248 L CA -0.986 53.992 54.840 0.230 0.000 0.806 248 L CB 1.248 43.393 42.059 0.143 0.000 1.146 248 L HN 0.403 nan 8.230 nan 0.000 0.447 249 V N -1.468 118.565 119.914 0.199 0.000 3.114 249 V HA 0.499 4.623 4.120 0.006 0.000 0.308 249 V C -0.588 175.585 176.094 0.133 0.000 1.168 249 V CA -1.054 61.337 62.300 0.152 0.000 1.015 249 V CB 1.830 33.739 31.823 0.143 0.000 1.050 249 V HN 0.715 nan 8.190 nan 0.000 0.433 250 N N 1.147 119.906 118.700 0.099 0.000 2.452 250 N HA 0.119 4.862 4.740 0.006 0.000 0.266 250 N C 1.008 176.559 175.510 0.068 0.000 1.209 250 N CA 0.295 53.395 53.050 0.083 0.000 0.929 250 N CB 0.863 39.387 38.487 0.062 0.000 1.063 250 N HN 0.864 nan 8.380 nan 0.000 0.472 251 c N 2.975 121.615 118.600 0.067 0.000 2.411 251 c HA -0.097 4.477 4.570 0.006 0.000 0.279 251 c C 2.066 176.169 174.090 0.022 0.000 1.288 251 c CA 0.593 56.945 56.329 0.038 0.000 1.764 251 c CB -1.346 41.183 42.510 0.032 0.000 1.974 251 c HN 0.800 nan 8.230 nan 0.000 0.498 252 N N 0.620 119.336 118.700 0.027 0.000 2.461 252 N HA -0.048 4.695 4.740 0.006 0.000 0.188 252 N C 1.534 177.053 175.510 0.014 0.000 1.134 252 N CA 0.808 53.868 53.050 0.017 0.000 0.878 252 N CB 0.023 38.522 38.487 0.020 0.000 0.972 252 N HN 0.641 nan 8.380 nan 0.000 0.456 253 S N -1.421 114.291 115.700 0.020 0.000 2.556 253 S HA 0.168 4.642 4.470 0.006 0.000 0.216 253 S C 1.714 176.318 174.600 0.006 0.000 0.970 253 S CA -0.326 57.885 58.200 0.018 0.000 0.912 253 S CB -0.231 62.989 63.200 0.033 0.000 0.790 253 S HN 0.227 nan 8.310 nan 0.000 0.504 254 I N 2.723 123.288 120.570 -0.008 0.000 2.194 254 I HA -0.272 3.902 4.170 0.006 0.000 0.246 254 I C 2.779 178.871 176.117 -0.041 0.000 1.093 254 I CA 1.641 62.917 61.300 -0.040 0.000 1.355 254 I CB -0.381 37.584 38.000 -0.058 0.000 1.046 254 I HN 0.474 nan 8.210 nan 0.000 0.413 255 Q N 0.207 119.991 119.800 -0.026 0.000 2.364 255 Q HA -0.144 4.200 4.340 0.006 0.000 0.207 255 Q C 1.030 177.024 176.000 -0.011 0.000 0.970 255 Q CA 1.151 56.941 55.803 -0.022 0.000 0.888 255 Q CB -0.731 27.998 28.738 -0.015 0.000 0.951 255 Q HN 0.543 nan 8.270 nan 0.000 0.469 256 N N 0.372 119.070 118.700 -0.003 0.000 2.353 256 N HA 0.181 4.925 4.740 0.006 0.000 0.185 256 N C 0.370 175.889 175.510 0.014 0.000 1.098 256 N CA 0.136 53.189 53.050 0.005 0.000 0.872 256 N CB 0.444 38.938 38.487 0.011 0.000 0.970 256 N HN 0.231 nan 8.380 nan 0.000 0.467 257 L N 1.859 123.093 121.223 0.018 0.000 2.439 257 L HA 0.331 4.675 4.340 0.006 0.000 0.261 257 L C -1.766 175.143 176.870 0.063 0.000 1.153 257 L CA -1.514 53.358 54.840 0.053 0.000 0.808 257 L CB 0.310 42.411 42.059 0.070 0.000 1.126 257 L HN -0.076 nan 8.230 nan 0.000 0.460 258 P HA 0.212 nan 4.420 nan 0.000 0.278 258 P C -0.888 176.498 177.300 0.144 0.000 1.258 258 P CA -0.503 62.636 63.100 0.064 0.000 0.811 258 P CB 1.171 32.878 31.700 0.011 0.000 1.063 259 S N -0.043 115.709 115.700 0.088 0.000 2.632 259 S HA 0.406 4.880 4.470 0.006 0.000 0.267 259 S C 0.243 174.850 174.600 0.013 0.000 1.276 259 S CA -0.570 57.724 58.200 0.158 0.000 0.998 259 S CB 0.106 63.349 63.200 0.072 0.000 0.953 259 S HN 0.270 nan 8.310 nan 0.000 0.547 260 L N 1.614 122.831 121.223 -0.010 0.000 2.317 260 L HA 0.514 4.857 4.340 0.006 0.000 0.281 260 L C -0.139 176.539 176.870 -0.320 0.000 1.024 260 L CA -0.383 54.266 54.840 -0.318 0.000 0.810 260 L CB 1.733 43.650 42.059 -0.235 0.000 1.240 260 L HN 0.517 nan 8.230 nan 0.000 0.427 261 T N 2.265 116.463 114.554 -0.594 0.000 2.848 261 T HA 0.558 4.912 4.350 0.006 0.000 0.285 261 T C -0.730 173.693 174.700 -0.462 0.000 0.995 261 T CA -0.353 61.552 62.100 -0.325 0.000 0.970 261 T CB 0.983 69.696 68.868 -0.258 0.000 0.976 261 T HN 0.077 nan 8.240 nan 0.000 0.441 262 F N 2.336 122.297 119.950 0.018 0.000 2.421 262 F HA 0.589 5.120 4.527 0.007 0.000 0.337 262 F C 0.428 176.256 175.800 0.046 0.000 1.105 262 F CA -1.067 56.937 58.000 0.007 0.000 1.049 262 F CB 0.942 39.909 39.000 -0.054 0.000 1.139 262 F HN 0.309 nan 8.300 nan 0.000 0.479 263 I N 4.868 125.527 120.570 0.148 0.000 2.330 263 I HA 0.390 4.564 4.170 0.006 0.000 0.289 263 I C -0.761 175.448 176.117 0.154 0.000 1.001 263 I CA -0.323 61.044 61.300 0.113 0.000 1.193 263 I CB 1.090 39.097 38.000 0.013 0.000 1.345 263 I HN 0.414 nan 8.210 nan 0.000 0.461 264 I N 6.407 127.121 120.570 0.239 0.000 2.439 264 I HA 0.279 4.453 4.170 0.006 0.000 0.285 264 I C 0.174 176.412 176.117 0.202 0.000 1.021 264 I CA -0.538 60.882 61.300 0.200 0.000 1.091 264 I CB 1.456 39.554 38.000 0.164 0.000 1.242 264 I HN 0.601 nan 8.210 nan 0.000 0.439 265 N N 4.912 123.687 118.700 0.126 0.000 2.735 265 N HA -0.197 4.547 4.740 0.006 0.000 0.248 265 N C 0.846 176.406 175.510 0.084 0.000 1.083 265 N CA 1.428 54.545 53.050 0.111 0.000 0.703 265 N CB -0.725 37.846 38.487 0.141 0.000 1.005 265 N HN 1.161 nan 8.380 nan 0.000 0.550 266 G N -3.081 105.749 108.800 0.050 0.000 2.179 266 G HA2 -0.282 3.681 3.960 0.006 0.000 0.260 266 G HA3 -0.282 3.681 3.960 0.006 0.000 0.260 266 G C 0.033 174.893 174.900 -0.066 0.000 0.977 266 G CA 0.470 45.570 45.100 -0.000 0.000 0.641 266 G HN 0.760 nan 8.290 nan 0.000 0.533 267 V N 0.982 120.846 119.914 -0.084 0.000 2.581 267 V HA 0.495 4.619 4.120 0.006 0.000 0.303 267 V C 0.279 176.138 176.094 -0.392 0.000 1.041 267 V CA -0.923 61.177 62.300 -0.334 0.000 0.907 267 V CB 1.851 33.354 31.823 -0.533 0.000 0.994 267 V HN 0.344 nan 8.190 nan 0.000 0.442 268 E N 3.222 123.114 120.200 -0.513 0.000 2.259 268 E HA 0.391 4.745 4.350 0.006 0.000 0.281 268 E C -1.537 174.671 176.600 -0.654 0.000 1.027 268 E CA -0.108 56.061 56.400 -0.384 0.000 0.838 268 E CB 1.141 30.685 29.700 -0.260 0.000 1.066 268 E HN 0.488 nan 8.360 nan 0.000 0.401 269 F N 4.553 124.469 119.950 -0.055 0.000 2.552 269 F HA 0.264 4.794 4.527 0.006 0.000 0.369 269 F C -2.118 173.757 175.800 0.125 0.000 1.112 269 F CA -2.166 55.784 58.000 -0.083 0.000 1.129 269 F CB 1.362 40.228 39.000 -0.224 0.000 1.360 269 F HN 0.218 nan 8.300 nan 0.000 0.473 270 P HA 0.355 nan 4.420 nan 0.000 0.284 270 P C -1.153 176.345 177.300 0.330 0.000 1.258 270 P CA -0.549 62.678 63.100 0.213 0.000 0.824 270 P CB 2.594 34.354 31.700 0.100 0.000 1.038 271 L N 4.220 125.620 121.223 0.296 0.000 2.406 271 L HA 0.500 4.844 4.340 0.006 0.000 0.270 271 L C -2.510 174.557 176.870 0.328 0.000 0.982 271 L CA -2.502 52.539 54.840 0.336 0.000 0.843 271 L CB 1.831 44.175 42.059 0.475 0.000 1.225 271 L HN 0.214 nan 8.230 nan 0.000 0.412 272 P HA 0.342 nan 4.420 nan 0.000 0.276 272 P C -2.431 174.872 177.300 0.005 0.000 1.252 272 P CA -1.502 61.675 63.100 0.129 0.000 0.802 272 P CB 0.347 32.068 31.700 0.035 0.000 1.035 273 P HA -0.142 nan 4.420 nan 0.000 0.220 273 P C 1.623 178.653 177.300 -0.450 0.000 1.148 273 P CA 1.658 64.321 63.100 -0.729 0.000 0.803 273 P CB -0.505 30.955 31.700 -0.400 0.000 0.782 274 S N -1.920 113.657 115.700 -0.205 0.000 2.474 274 S HA -0.040 4.434 4.470 0.006 0.000 0.235 274 S C 1.869 176.420 174.600 -0.082 0.000 0.997 274 S CA 1.252 59.380 58.200 -0.120 0.000 0.949 274 S CB -1.061 62.096 63.200 -0.071 0.000 0.766 274 S HN 0.046 nan 8.310 nan 0.000 0.517 275 S N 0.732 116.399 115.700 -0.056 0.000 2.468 275 S HA 0.179 4.653 4.470 0.006 0.000 0.226 275 S C 1.358 176.029 174.600 0.119 0.000 1.051 275 S CA 0.326 58.546 58.200 0.033 0.000 0.943 275 S CB -0.279 62.975 63.200 0.090 0.000 0.810 275 S HN 0.902 nan 8.310 nan 0.000 0.509 276 Y N 0.068 120.435 120.300 0.112 0.000 2.457 276 Y HA 0.536 5.090 4.550 0.006 0.000 0.263 276 Y C 0.174 176.154 175.900 0.134 0.000 1.164 276 Y CA -0.706 57.483 58.100 0.148 0.000 1.274 276 Y CB -0.020 38.558 38.460 0.197 0.000 1.097 276 Y HN -0.011 nan 8.280 nan 0.000 0.523 277 I N 3.314 123.826 120.570 -0.096 0.000 2.359 277 I HA 0.303 4.476 4.170 0.006 0.000 0.294 277 I C -0.349 175.786 176.117 0.030 0.000 0.987 277 I CA -1.101 60.195 61.300 -0.007 0.000 1.225 277 I CB 1.586 39.514 38.000 -0.120 0.000 1.366 277 I HN 0.163 nan 8.210 nan 0.000 0.466 278 L N 4.434 125.698 121.223 0.069 0.000 2.331 278 L HA 0.439 4.783 4.340 0.006 0.000 0.275 278 L C 0.456 177.321 176.870 -0.008 0.000 1.022 278 L CA -0.566 54.297 54.840 0.038 0.000 0.812 278 L CB 1.833 43.928 42.059 0.060 0.000 1.257 278 L HN 0.486 nan 8.230 nan 0.000 0.435 279 S N 0.935 116.612 115.700 -0.038 0.000 2.537 279 S HA 0.212 4.686 4.470 0.006 0.000 0.275 279 S C 0.438 174.945 174.600 -0.155 0.000 1.272 279 S CA -0.458 57.691 58.200 -0.085 0.000 1.050 279 S CB 0.873 64.031 63.200 -0.070 0.000 0.961 279 S HN 0.581 nan 8.310 nan 0.000 0.496 280 N N 2.296 120.811 118.700 -0.309 0.000 2.205 280 N HA 0.196 4.940 4.740 0.006 0.000 0.201 280 N C -1.093 174.212 175.510 -0.342 0.000 1.128 280 N CA -0.066 52.721 53.050 -0.438 0.000 0.867 280 N CB 0.125 38.047 38.487 -0.941 0.000 0.996 280 N HN 0.508 nan 8.380 nan 0.000 0.503 281 N N 0.098 118.659 118.700 -0.232 0.000 2.454 281 N HA -0.122 4.622 4.740 0.006 0.000 0.280 281 N C 0.724 176.188 175.510 -0.077 0.000 1.515 281 N CA 1.088 54.071 53.050 -0.112 0.000 0.892 281 N CB -1.012 37.429 38.487 -0.078 0.000 0.892 281 N HN 0.457 nan 8.380 nan 0.000 0.475 282 G N 0.521 109.314 108.800 -0.011 0.000 2.254 282 G HA2 -0.249 3.715 3.960 0.006 0.000 0.225 282 G HA3 -0.249 3.715 3.960 0.006 0.000 0.225 282 G C -0.382 174.658 174.900 0.232 0.000 1.003 282 G CA 1.033 46.196 45.100 0.104 0.000 0.622 282 G HN 1.574 nan 8.290 nan 0.000 0.507 283 Y N -1.941 118.375 120.300 0.026 0.000 2.702 283 Y HA 0.706 5.259 4.550 0.006 0.000 0.336 283 Y C -0.526 175.398 175.900 0.039 0.000 1.203 283 Y CA -1.496 56.624 58.100 0.035 0.000 1.072 283 Y CB 0.335 38.820 38.460 0.041 0.000 1.327 283 Y HN 0.509 nan 8.280 nan 0.000 0.456 284 c N 1.529 120.218 118.600 0.148 0.000 2.707 284 c HA 0.958 5.532 4.570 0.006 0.000 0.313 284 c C -0.319 173.880 174.090 0.181 0.000 1.209 284 c CA 0.093 56.455 56.329 0.054 0.000 1.635 284 c CB 1.978 44.524 42.510 0.060 0.000 2.206 284 c HN 1.007 nan 8.230 nan 0.000 0.485 285 T N -1.058 113.583 114.554 0.144 0.000 2.906 285 T HA 0.657 5.011 4.350 0.006 0.000 0.295 285 T C -0.918 173.923 174.700 0.233 0.000 1.061 285 T CA -0.579 61.653 62.100 0.221 0.000 1.000 285 T CB 0.939 69.934 68.868 0.211 0.000 1.103 285 T HN 0.411 nan 8.240 nan 0.000 0.486 286 V N 1.744 121.849 119.914 0.319 0.000 2.470 286 V HA 0.478 4.602 4.120 0.006 0.000 0.276 286 V C 1.412 177.728 176.094 0.370 0.000 1.040 286 V CA -0.187 62.337 62.300 0.374 0.000 1.008 286 V CB 0.752 32.801 31.823 0.376 0.000 0.990 286 V HN 1.187 nan 8.190 nan 0.000 0.477 287 G N 4.803 113.815 108.800 0.353 0.000 3.316 287 G HA2 0.430 4.393 3.960 0.006 0.000 0.255 287 G HA3 0.430 4.393 3.960 0.006 0.000 0.255 287 G C -0.077 174.994 174.900 0.286 0.000 0.880 287 G CA 0.222 45.498 45.100 0.293 0.000 1.956 287 G HN 0.888 nan 8.290 nan 0.000 0.634 288 V N -1.628 118.472 119.914 0.309 0.000 3.078 288 V HA 0.972 5.096 4.120 0.006 0.000 0.311 288 V C -0.944 175.341 176.094 0.318 0.000 1.138 288 V CA -1.376 61.078 62.300 0.256 0.000 1.007 288 V CB 2.207 34.133 31.823 0.172 0.000 1.045 288 V HN 0.577 nan 8.190 nan 0.000 0.432 289 E N 2.234 122.567 120.200 0.222 0.000 2.390 289 E HA 0.714 5.067 4.350 0.006 0.000 0.277 289 E C -3.240 173.424 176.600 0.108 0.000 0.939 289 E CA -2.081 54.470 56.400 0.252 0.000 0.769 289 E CB 2.891 32.698 29.700 0.178 0.000 1.251 289 E HN 0.550 nan 8.360 nan 0.000 0.450 290 P HA 0.194 nan 4.420 nan 0.000 0.285 290 P C -0.793 176.455 177.300 -0.087 0.000 1.269 290 P CA -0.395 62.656 63.100 -0.083 0.000 0.844 290 P CB 1.786 33.431 31.700 -0.092 0.000 1.094 291 T N 0.247 114.646 114.554 -0.257 0.000 2.887 291 T HA 0.423 4.776 4.350 0.006 0.000 0.288 291 T C -0.149 174.324 174.700 -0.378 0.000 1.021 291 T CA -0.273 61.728 62.100 -0.164 0.000 1.000 291 T CB 0.496 69.272 68.868 -0.153 0.000 1.034 291 T HN 0.165 nan 8.240 nan 0.000 0.467 292 Y N 2.630 122.848 120.300 -0.138 0.000 2.457 292 Y HA 0.475 5.029 4.550 0.006 0.000 0.263 292 Y C 0.614 176.434 175.900 -0.135 0.000 1.164 292 Y CA -0.103 57.915 58.100 -0.137 0.000 1.274 292 Y CB 0.351 38.753 38.460 -0.096 0.000 1.097 292 Y HN 0.308 nan 8.280 nan 0.000 0.523 293 L N -0.905 120.285 121.223 -0.056 0.000 2.334 293 L HA 0.440 4.784 4.340 0.006 0.000 0.272 293 L C 0.345 177.142 176.870 -0.121 0.000 1.020 293 L CA -0.586 54.215 54.840 -0.065 0.000 0.812 293 L CB 1.689 43.723 42.059 -0.042 0.000 1.264 293 L HN -0.155 nan 8.230 nan 0.000 0.439 294 S N -0.257 115.384 115.700 -0.098 0.000 2.758 294 S HA 0.433 4.906 4.470 0.006 0.000 0.292 294 S C -0.141 174.421 174.600 -0.063 0.000 1.131 294 S CA -0.698 57.440 58.200 -0.102 0.000 0.997 294 S CB 1.782 64.931 63.200 -0.084 0.000 1.111 294 S HN 0.745 nan 8.310 nan 0.000 0.552 295 S N 0.721 116.395 115.700 -0.042 0.000 2.634 295 S HA 0.148 4.621 4.470 0.006 0.000 0.261 295 S C 1.045 175.640 174.600 -0.009 0.000 1.271 295 S CA -0.423 57.766 58.200 -0.017 0.000 0.985 295 S CB 0.213 63.420 63.200 0.012 0.000 0.968 295 S HN 0.617 nan 8.310 nan 0.000 0.568 296 Q N 1.534 121.336 119.800 0.002 0.000 2.152 296 Q HA -0.181 4.163 4.340 0.006 0.000 0.206 296 Q C 1.420 177.425 176.000 0.009 0.000 0.985 296 Q CA 2.118 57.926 55.803 0.009 0.000 0.863 296 Q CB -0.931 27.820 28.738 0.021 0.000 0.904 296 Q HN 0.993 nan 8.270 nan 0.000 0.422 297 N N -1.069 117.639 118.700 0.013 0.000 2.336 297 N HA 0.118 4.862 4.740 0.006 0.000 0.189 297 N C 0.934 176.451 175.510 0.011 0.000 1.113 297 N CA 0.880 53.938 53.050 0.014 0.000 0.858 297 N CB 0.628 39.127 38.487 0.020 0.000 0.970 297 N HN 0.270 nan 8.380 nan 0.000 0.471 298 G N -0.969 107.833 108.800 0.004 0.000 2.218 298 G HA2 -0.259 3.705 3.960 0.006 0.000 0.216 298 G HA3 -0.259 3.705 3.960 0.006 0.000 0.216 298 G C -0.246 174.653 174.900 -0.001 0.000 0.994 298 G CA -0.124 44.974 45.100 -0.003 0.000 0.637 298 G HN 0.455 nan 8.290 nan 0.000 0.505 299 Q N 0.962 120.773 119.800 0.018 0.000 2.312 299 Q HA 0.440 4.784 4.340 0.006 0.000 0.236 299 Q C -2.411 173.597 176.000 0.014 0.000 0.965 299 Q CA -1.780 54.046 55.803 0.039 0.000 0.894 299 Q CB 0.782 29.564 28.738 0.074 0.000 1.225 299 Q HN 0.167 nan 8.270 nan 0.000 0.478 300 P HA -0.059 nan 4.420 nan 0.000 0.266 300 P C -1.241 176.063 177.300 0.007 0.000 1.195 300 P CA 0.067 63.116 63.100 -0.084 0.000 0.768 300 P CB 0.392 32.065 31.700 -0.046 0.000 0.838 301 L N 4.723 125.866 121.223 -0.133 0.000 2.341 301 L HA 0.648 4.992 4.340 0.006 0.000 0.278 301 L C -1.568 175.239 176.870 -0.106 0.000 1.005 301 L CA -0.317 54.512 54.840 -0.019 0.000 0.818 301 L CB 0.721 42.737 42.059 -0.070 0.000 1.259 301 L HN 0.318 nan 8.230 nan 0.000 0.418 302 W N 4.924 126.181 121.300 -0.072 0.000 2.736 302 W HA 0.749 5.413 4.660 0.007 0.000 0.355 302 W C -0.843 175.619 176.519 -0.095 0.000 1.102 302 W CA -0.386 56.912 57.345 -0.079 0.000 1.164 302 W CB 1.358 30.785 29.460 -0.055 0.000 1.422 302 W HN 0.238 nan 8.180 nan 0.000 0.572 303 I N 2.626 123.287 120.570 0.151 0.000 2.478 303 I HA 0.249 4.423 4.170 0.006 0.000 0.287 303 I C -0.822 175.306 176.117 0.019 0.000 1.042 303 I CA -0.835 60.496 61.300 0.053 0.000 1.067 303 I CB 1.123 39.138 38.000 0.026 0.000 1.233 303 I HN 0.048 nan 8.210 nan 0.000 0.431 304 L N 6.307 127.482 121.223 -0.081 0.000 2.268 304 L HA 0.512 4.856 4.340 0.006 0.000 0.289 304 L C 0.808 177.680 176.870 0.003 0.000 1.064 304 L CA -0.165 54.560 54.840 -0.191 0.000 0.824 304 L CB 0.605 42.326 42.059 -0.562 0.000 1.202 304 L HN 0.717 nan 8.230 nan 0.000 0.433 305 G N 1.388 110.237 108.800 0.082 0.000 2.702 305 G HA2 0.191 4.154 3.960 0.006 0.000 0.254 305 G HA3 0.191 4.154 3.960 0.006 0.000 0.254 305 G C 0.437 175.431 174.900 0.156 0.000 1.380 305 G CA -0.096 45.077 45.100 0.122 0.000 1.042 305 G HN 0.724 nan 8.290 nan 0.000 0.557 306 D N -1.353 119.127 120.400 0.135 0.000 2.350 306 D HA -0.108 4.536 4.640 0.006 0.000 0.216 306 D C 1.994 178.364 176.300 0.116 0.000 0.968 306 D CA 0.568 54.627 54.000 0.099 0.000 0.894 306 D CB -0.003 40.835 40.800 0.063 0.000 0.909 306 D HN 0.062 nan 8.370 nan 0.000 0.520 307 V N -0.396 119.618 119.914 0.167 0.000 2.407 307 V HA -0.168 3.956 4.120 0.006 0.000 0.248 307 V C 1.938 178.163 176.094 0.219 0.000 1.055 307 V CA 1.519 63.932 62.300 0.189 0.000 1.049 307 V CB -0.615 31.349 31.823 0.235 0.000 0.662 307 V HN 0.251 nan 8.190 nan 0.000 0.455 308 F N -0.122 119.871 119.950 0.072 0.000 2.317 308 F HA 0.063 4.593 4.527 0.006 0.000 0.293 308 F C 1.910 177.733 175.800 0.037 0.000 1.085 308 F CA 1.206 59.242 58.000 0.061 0.000 1.390 308 F CB -0.007 38.945 39.000 -0.079 0.000 1.077 308 F HN 0.008 nan 8.300 nan 0.000 0.517 309 L N 0.087 121.415 121.223 0.174 0.000 2.275 309 L HA -0.092 4.252 4.340 0.006 0.000 0.215 309 L C 2.250 179.059 176.870 -0.103 0.000 1.119 309 L CA 0.839 55.711 54.840 0.053 0.000 0.790 309 L CB -0.610 41.512 42.059 0.104 0.000 0.919 309 L HN 0.033 nan 8.230 nan 0.000 0.443 310 R N -0.778 119.648 120.500 -0.123 0.000 2.237 310 R HA -0.036 4.308 4.340 0.006 0.000 0.219 310 R C 2.122 178.278 176.300 -0.240 0.000 1.080 310 R CA 0.876 56.859 56.100 -0.195 0.000 0.995 310 R CB -0.045 30.182 30.300 -0.122 0.000 0.875 310 R HN 0.224 nan 8.270 nan 0.000 0.462 311 S N -0.963 114.537 115.700 -0.333 0.000 2.492 311 S HA 0.109 4.583 4.470 0.006 0.000 0.218 311 S C -0.569 173.497 174.600 -0.891 0.000 1.016 311 S CA 0.324 58.178 58.200 -0.576 0.000 0.916 311 S CB 0.334 63.088 63.200 -0.743 0.000 0.791 311 S HN 0.134 nan 8.310 nan 0.000 0.513 312 Y N 0.540 120.677 120.300 -0.272 0.000 2.338 312 Y HA 0.415 4.969 4.550 0.006 0.000 0.333 312 Y C -0.440 175.484 175.900 0.040 0.000 0.968 312 Y CA -1.914 56.097 58.100 -0.148 0.000 1.123 312 Y CB 0.508 38.696 38.460 -0.454 0.000 1.165 312 Y HN 0.095 nan 8.280 nan 0.000 0.452 313 Y N 3.473 123.849 120.300 0.127 0.000 2.610 313 Y HA 0.322 4.875 4.550 0.005 0.000 0.332 313 Y C 0.248 176.197 175.900 0.083 0.000 1.201 313 Y CA -0.186 57.986 58.100 0.120 0.000 1.465 313 Y CB 0.560 39.091 38.460 0.118 0.000 1.283 313 Y HN 0.581 nan 8.280 nan 0.000 0.563 314 S N 4.470 119.922 115.700 -0.413 0.000 2.536 314 S HA 0.853 5.326 4.470 0.006 0.000 0.298 314 S C -1.440 172.618 174.600 -0.902 0.000 1.083 314 S CA -0.931 56.986 58.200 -0.471 0.000 0.995 314 S CB 1.788 64.909 63.200 -0.131 0.000 1.058 314 S HN 0.499 nan 8.310 nan 0.000 0.488 315 V N 2.356 121.618 119.914 -1.086 0.000 2.588 315 V HA 0.447 4.571 4.120 0.006 0.000 0.304 315 V C -1.777 173.628 176.094 -1.148 0.000 1.042 315 V CA -0.684 61.072 62.300 -0.905 0.000 0.877 315 V CB 1.185 32.658 31.823 -0.583 0.000 0.996 315 V HN 0.945 nan 8.190 nan 0.000 0.425 316 Y N 2.098 121.828 120.300 -0.949 0.000 2.388 316 Y HA 0.473 5.026 4.550 0.006 0.000 0.328 316 Y C 0.031 175.522 175.900 -0.682 0.000 0.963 316 Y CA -0.821 56.499 58.100 -1.300 0.000 1.240 316 Y CB 1.309 38.307 38.460 -2.436 0.000 1.118 316 Y HN 0.572 nan 8.280 nan 0.000 0.484 317 D N 3.730 124.072 120.400 -0.097 0.000 2.443 317 D HA 0.192 4.836 4.640 0.006 0.000 0.221 317 D C 0.266 176.730 176.300 0.274 0.000 1.097 317 D CA -0.125 53.918 54.000 0.070 0.000 0.865 317 D CB 1.307 42.069 40.800 -0.064 0.000 1.034 317 D HN 0.491 nan 8.370 nan 0.000 0.511 318 L N 3.228 124.651 121.223 0.333 0.000 2.240 318 L HA 0.154 4.497 4.340 0.006 0.000 0.211 318 L C 2.504 179.459 176.870 0.143 0.000 1.106 318 L CA 1.162 56.194 54.840 0.321 0.000 0.793 318 L CB -0.189 42.078 42.059 0.346 0.000 0.927 318 L HN 0.560 nan 8.230 nan 0.000 0.446 319 G N -0.503 108.357 108.800 0.101 0.000 2.421 319 G HA2 -0.233 3.731 3.960 0.006 0.000 0.216 319 G HA3 -0.233 3.731 3.960 0.006 0.000 0.216 319 G C 1.352 176.245 174.900 -0.012 0.000 1.171 319 G CA 0.666 45.789 45.100 0.037 0.000 0.775 319 G HN 0.371 nan 8.290 nan 0.000 0.543 320 N N 0.410 119.078 118.700 -0.053 0.000 2.203 320 N HA 0.017 4.761 4.740 0.006 0.000 0.207 320 N C 0.335 175.805 175.510 -0.067 0.000 1.130 320 N CA -0.122 52.866 53.050 -0.103 0.000 0.861 320 N CB -0.051 38.298 38.487 -0.229 0.000 1.005 320 N HN 0.445 nan 8.380 nan 0.000 0.507 321 N N 1.515 120.216 118.700 0.002 0.000 2.696 321 N HA -0.221 4.523 4.740 0.006 0.000 0.256 321 N C -0.991 174.555 175.510 0.061 0.000 1.031 321 N CA 0.391 53.453 53.050 0.020 0.000 0.730 321 N CB -0.432 38.026 38.487 -0.048 0.000 0.894 321 N HN 0.494 nan 8.380 nan 0.000 0.544 322 R N -1.995 118.590 120.500 0.142 0.000 2.734 322 R HA 0.680 5.023 4.340 0.006 0.000 0.271 322 R C -1.376 175.032 176.300 0.179 0.000 1.021 322 R CA -0.995 55.183 56.100 0.129 0.000 0.893 322 R CB 1.288 31.598 30.300 0.016 0.000 1.244 322 R HN -0.084 nan 8.270 nan 0.000 0.464 323 V N 0.467 120.417 119.914 0.059 0.000 2.555 323 V HA 0.735 4.859 4.120 0.006 0.000 0.302 323 V C 0.082 175.914 176.094 -0.436 0.000 1.038 323 V CA -0.347 61.756 62.300 -0.328 0.000 0.887 323 V CB 1.859 33.389 31.823 -0.488 0.000 0.991 323 V HN 0.934 nan 8.190 nan 0.000 0.434 324 G N 2.730 111.049 108.800 -0.801 0.000 2.482 324 G HA2 0.764 4.728 3.960 0.006 0.000 0.317 324 G HA3 0.764 4.728 3.960 0.006 0.000 0.317 324 G C -1.641 172.569 174.900 -1.150 0.000 1.241 324 G CA -0.327 44.091 45.100 -1.136 0.000 0.967 324 G HN 0.324 nan 8.290 nan 0.000 0.482 325 F N 0.212 119.891 119.950 -0.451 0.000 2.563 325 F HA 0.821 5.352 4.527 0.007 0.000 0.316 325 F C 0.399 176.190 175.800 -0.015 0.000 1.076 325 F CA -0.998 56.862 58.000 -0.234 0.000 0.921 325 F CB 2.677 41.482 39.000 -0.325 0.000 1.209 325 F HN 0.724 nan 8.300 nan 0.000 0.462 326 A N 0.594 123.616 122.820 0.337 0.000 2.572 326 A HA 0.679 5.003 4.320 0.006 0.000 0.295 326 A C -0.855 177.001 177.584 0.452 0.000 1.072 326 A CA -0.800 51.420 52.037 0.305 0.000 0.691 326 A CB 0.998 19.967 19.000 -0.053 0.000 1.291 326 A HN 0.591 nan 8.150 nan 0.000 0.404 327 T N 2.265 117.051 114.554 0.387 0.000 2.867 327 T HA 0.416 4.770 4.350 0.006 0.000 0.297 327 T C 0.798 175.576 174.700 0.129 0.000 0.989 327 T CA 0.977 63.176 62.100 0.165 0.000 1.159 327 T CB 0.118 69.070 68.868 0.138 0.000 0.928 327 T HN 1.225 nan 8.240 nan 0.000 0.538 328 A N 3.319 126.153 122.820 0.023 0.000 2.407 328 A HA 0.646 4.970 4.320 0.006 0.000 0.248 328 A C 0.797 178.454 177.584 0.120 0.000 1.082 328 A CA -0.424 51.709 52.037 0.160 0.000 0.785 328 A CB 0.081 19.149 19.000 0.114 0.000 1.020 328 A HN 1.037 nan 8.150 nan 0.000 0.489 329 A N 0.000 122.911 122.820 0.152 0.000 2.254 329 A HA 0.000 4.324 4.320 0.006 0.000 0.244 329 A CA 0.000 52.062 52.037 0.041 0.000 0.836 329 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486