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 1xpr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLTELKNTP VSELITLGEN MGLENLARMR KQDIIFAILK QHAKSGEDIF DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNEVN FDKPENXXNK ILFENLTPLH ANSRLRMXXX DATA SEQUENCE XGSTEDLTAR VLDLASPIGR GQRGLIVAPP KAGKTMLLQN IAQSIAYNHP DATA SEQUENCE DCVLMVLLID ERPEEVTEMQ RLVKGEVVAS TFDEPASRHV QVAEMVIEKA DATA SEQUENCE KRLVEHKKDV IILLDSITRL ARAYNTVVPA XXXVLTGGVD ANALHRPKRF DATA SEQUENCE FGAARNVEEG GSLTIIATAL IDTGSKMDEV IYEEFKGTGN MELHLSRKIA DATA SEQUENCE EKRVFPAIDY NRSGTRKEEL LTTQEELQKM WILRKIIHPM GEIDAMEFLI DATA SEQUENCE NKLAMTKTND DFFEMMK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.152 176.300 -0.247 0.000 1.140 1 M CA 0.000 55.133 55.300 -0.277 0.000 0.988 1 M CB 0.000 32.468 32.600 -0.220 0.000 1.302 2 N N 1.157 119.748 118.700 -0.182 0.000 2.578 2 N HA 0.411 5.157 4.740 0.010 0.000 0.282 2 N C -0.193 175.285 175.510 -0.054 0.000 1.119 2 N CA -0.217 52.764 53.050 -0.114 0.000 0.948 2 N CB 2.535 40.999 38.487 -0.039 0.000 1.546 2 N HN 0.441 nan 8.380 nan 0.000 0.525 3 L N 1.619 122.822 121.223 -0.032 0.000 1.991 3 L HA -0.316 4.030 4.340 0.010 0.000 0.221 3 L C 2.476 179.343 176.870 -0.005 0.000 1.079 3 L CA 2.693 57.516 54.840 -0.027 0.000 0.778 3 L CB -0.617 41.444 42.059 0.004 0.000 0.893 3 L HN 0.760 nan 8.230 nan 0.000 0.437 4 T N -3.329 111.242 114.554 0.029 0.000 2.665 4 T HA -0.282 4.074 4.350 0.010 0.000 0.268 4 T C 1.579 176.286 174.700 0.012 0.000 1.035 4 T CA 1.744 63.863 62.100 0.032 0.000 1.151 4 T CB -0.542 68.361 68.868 0.058 0.000 0.862 4 T HN 0.426 nan 8.240 nan 0.000 0.438 5 E N 1.022 121.227 120.200 0.008 0.000 2.110 5 E HA 0.001 4.357 4.350 0.010 0.000 0.193 5 E C 2.239 178.825 176.600 -0.024 0.000 0.988 5 E CA 1.031 57.427 56.400 -0.006 0.000 0.804 5 E CB -0.348 29.347 29.700 -0.009 0.000 0.745 5 E HN 0.514 nan 8.360 nan 0.000 0.458 6 L N 0.535 121.736 121.223 -0.038 0.000 2.291 6 L HA -0.128 4.218 4.340 0.010 0.000 0.214 6 L C 2.134 178.984 176.870 -0.033 0.000 1.120 6 L CA 0.969 55.780 54.840 -0.048 0.000 0.799 6 L CB -0.066 41.949 42.059 -0.075 0.000 0.925 6 L HN -0.028 nan 8.230 nan 0.000 0.446 7 K N -0.468 119.919 120.400 -0.022 0.000 2.400 7 K HA 0.060 4.386 4.320 0.010 0.000 0.194 7 K C 0.534 177.123 176.600 -0.019 0.000 1.033 7 K CA 0.257 56.534 56.287 -0.017 0.000 1.021 7 K CB 0.264 32.758 32.500 -0.010 0.000 0.808 7 K HN 0.187 nan 8.250 nan 0.000 0.505 8 N N 1.517 120.207 118.700 -0.016 0.000 2.467 8 N HA 0.040 4.786 4.740 0.010 0.000 0.278 8 N C -1.087 174.414 175.510 -0.016 0.000 1.306 8 N CA 0.197 53.237 53.050 -0.015 0.000 0.905 8 N CB 1.299 39.780 38.487 -0.009 0.000 1.236 8 N HN 0.090 nan 8.380 nan 0.000 0.509 9 T N -1.892 112.650 114.554 -0.019 0.000 2.861 9 T HA 0.512 4.868 4.350 0.010 0.000 0.287 9 T C -2.938 171.751 174.700 -0.019 0.000 1.003 9 T CA -1.996 60.092 62.100 -0.019 0.000 0.977 9 T CB 2.397 71.251 68.868 -0.023 0.000 0.996 9 T HN -0.186 nan 8.240 nan 0.000 0.448 10 P HA 0.085 nan 4.420 nan 0.000 0.266 10 P C 1.262 178.552 177.300 -0.017 0.000 1.193 10 P CA -0.396 62.694 63.100 -0.017 0.000 0.770 10 P CB 0.417 32.108 31.700 -0.015 0.000 0.836 11 V N 1.711 121.615 119.914 -0.016 0.000 2.594 11 V HA -0.251 3.875 4.120 0.010 0.000 0.253 11 V C 2.240 178.325 176.094 -0.014 0.000 1.069 11 V CA 2.355 64.646 62.300 -0.015 0.000 1.082 11 V CB -1.602 30.212 31.823 -0.014 0.000 0.680 11 V HN 0.707 nan 8.190 nan 0.000 0.469 12 S N 0.860 116.552 115.700 -0.013 0.000 2.383 12 S HA -0.255 4.221 4.470 0.010 0.000 0.229 12 S C 1.711 176.304 174.600 -0.013 0.000 1.030 12 S CA 1.727 59.920 58.200 -0.012 0.000 1.002 12 S CB -0.432 62.761 63.200 -0.011 0.000 0.829 12 S HN 0.739 nan 8.310 nan 0.000 0.467 13 E N 0.182 120.373 120.200 -0.015 0.000 2.478 13 E HA 0.220 4.576 4.350 0.010 0.000 0.194 13 E C 1.538 178.126 176.600 -0.021 0.000 1.045 13 E CA -0.186 56.204 56.400 -0.017 0.000 0.868 13 E CB 0.032 29.722 29.700 -0.017 0.000 0.885 13 E HN 0.265 nan 8.360 nan 0.000 0.505 14 L N 1.029 122.240 121.223 -0.020 0.000 2.179 14 L HA -0.064 4.282 4.340 0.010 0.000 0.208 14 L C 1.825 178.682 176.870 -0.021 0.000 1.096 14 L CA 1.165 55.991 54.840 -0.024 0.000 0.779 14 L CB -0.320 41.727 42.059 -0.021 0.000 0.922 14 L HN 0.200 nan 8.230 nan 0.000 0.443 15 I N -0.970 119.590 120.570 -0.016 0.000 2.546 15 I HA -0.161 4.015 4.170 0.010 0.000 0.255 15 I C 2.342 178.451 176.117 -0.014 0.000 1.163 15 I CA 0.755 62.048 61.300 -0.012 0.000 1.457 15 I CB -1.914 36.080 38.000 -0.009 0.000 1.092 15 I HN 0.169 nan 8.210 nan 0.000 0.434 16 T N 2.101 116.646 114.554 -0.015 0.000 2.684 16 T HA -0.145 4.211 4.350 0.010 0.000 0.267 16 T C 2.046 176.736 174.700 -0.018 0.000 1.036 16 T CA 1.396 63.487 62.100 -0.015 0.000 1.148 16 T CB -0.354 68.504 68.868 -0.016 0.000 0.863 16 T HN 0.153 nan 8.240 nan 0.000 0.436 17 L N 0.782 121.989 121.223 -0.026 0.000 2.275 17 L HA 0.139 4.485 4.340 0.010 0.000 0.215 17 L C 2.676 179.529 176.870 -0.028 0.000 1.119 17 L CA 1.216 56.035 54.840 -0.034 0.000 0.790 17 L CB -0.818 41.209 42.059 -0.054 0.000 0.919 17 L HN 0.338 nan 8.230 nan 0.000 0.443 18 G N -1.173 107.614 108.800 -0.022 0.000 2.396 18 G HA2 -0.160 3.806 3.960 0.010 0.000 0.214 18 G HA3 -0.160 3.806 3.960 0.010 0.000 0.214 18 G C 1.504 176.399 174.900 -0.008 0.000 1.166 18 G CA 0.238 45.329 45.100 -0.015 0.000 0.793 18 G HN 0.395 nan 8.290 nan 0.000 0.533 19 E N 0.706 120.901 120.200 -0.008 0.000 2.150 19 E HA -0.041 4.315 4.350 0.010 0.000 0.193 19 E C 1.336 177.933 176.600 -0.004 0.000 0.985 19 E CA 0.415 56.812 56.400 -0.005 0.000 0.814 19 E CB 0.028 29.725 29.700 -0.005 0.000 0.752 19 E HN 0.265 nan 8.360 nan 0.000 0.466 20 N N -0.200 118.496 118.700 -0.006 0.000 2.362 20 N HA 0.092 4.838 4.740 0.010 0.000 0.204 20 N C 0.674 176.185 175.510 0.002 0.000 1.166 20 N CA 0.472 53.520 53.050 -0.003 0.000 0.831 20 N CB 0.499 38.983 38.487 -0.005 0.000 1.008 20 N HN 0.228 nan 8.380 nan 0.000 0.472 21 M N -1.803 117.799 119.600 0.003 0.000 2.231 21 M HA 0.191 4.677 4.480 0.010 0.000 0.347 21 M C 0.353 176.657 176.300 0.008 0.000 0.901 21 M CA 0.047 55.354 55.300 0.011 0.000 1.064 21 M CB 1.476 34.086 32.600 0.016 0.000 1.861 21 M HN 0.054 nan 8.290 nan 0.000 0.638 22 G N 2.238 111.040 108.800 0.003 0.000 2.392 22 G HA2 -0.128 3.838 3.960 0.010 0.000 0.215 22 G HA3 -0.128 3.838 3.960 0.010 0.000 0.215 22 G C -0.781 174.120 174.900 0.002 0.000 1.097 22 G CA -0.549 44.552 45.100 0.002 0.000 0.840 22 G HN 0.332 nan 8.290 nan 0.000 0.492 23 L N -0.417 120.807 121.223 0.001 0.000 2.439 23 L HA 0.700 5.046 4.340 0.010 0.000 0.270 23 L C -0.160 176.710 176.870 0.001 0.000 0.972 23 L CA -0.858 53.983 54.840 0.002 0.000 0.836 23 L CB 2.255 44.315 42.059 0.002 0.000 1.255 23 L HN 0.121 nan 8.230 nan 0.000 0.404 24 E N 2.241 122.443 120.200 0.002 0.000 4.052 24 E HA 0.307 4.664 4.350 0.010 0.000 0.219 24 E C -0.480 176.122 176.600 0.004 0.000 1.166 24 E CA 0.128 56.529 56.400 0.002 0.000 1.338 24 E CB 0.239 29.939 29.700 0.001 0.000 1.212 24 E HN 0.482 nan 8.360 nan 0.000 0.432 25 N N 0.747 119.451 118.700 0.006 0.000 2.036 25 N HA 0.083 4.830 4.740 0.010 0.000 0.228 25 N C -0.546 174.970 175.510 0.010 0.000 1.368 25 N CA 0.089 53.144 53.050 0.008 0.000 0.846 25 N CB 0.735 39.229 38.487 0.012 0.000 1.145 25 N HN 0.134 nan 8.380 nan 0.000 0.502 26 L N -0.364 120.864 121.223 0.009 0.000 2.449 26 L HA 0.757 5.103 4.340 0.010 0.000 0.255 26 L C 0.900 177.772 176.870 0.004 0.000 1.167 26 L CA -0.355 54.491 54.840 0.010 0.000 1.090 26 L CB 0.698 42.764 42.059 0.012 0.000 1.385 26 L HN -0.108 nan 8.230 nan 0.000 0.411 27 A N 1.671 124.493 122.820 0.003 0.000 1.857 27 A HA 0.256 4.582 4.320 0.010 0.000 0.198 27 A C 1.931 179.514 177.584 -0.002 0.000 1.775 27 A CA -0.212 51.824 52.037 -0.001 0.000 1.281 27 A CB 0.355 19.354 19.000 -0.002 0.000 1.355 27 A HN 0.454 nan 8.150 nan 0.000 0.417 28 R N -0.285 120.214 120.500 -0.001 0.000 2.312 28 R HA 0.347 4.694 4.340 0.010 0.000 0.205 28 R C -0.001 176.298 176.300 -0.002 0.000 0.904 28 R CA 0.011 56.109 56.100 -0.003 0.000 1.052 28 R CB -0.061 30.238 30.300 -0.003 0.000 1.014 28 R HN 0.430 nan 8.270 nan 0.000 0.503 29 M N 1.139 120.741 119.600 0.003 0.000 2.241 29 M HA 0.170 4.656 4.480 0.010 0.000 0.335 29 M C 0.474 176.774 176.300 0.001 0.000 1.122 29 M CA 0.064 55.367 55.300 0.006 0.000 1.164 29 M CB 0.756 33.367 32.600 0.019 0.000 1.459 29 M HN -0.156 nan 8.290 nan 0.000 0.461 30 R N 1.011 121.510 120.500 -0.002 0.000 2.694 30 R HA 0.032 4.378 4.340 0.010 0.000 0.268 30 R C 1.166 177.466 176.300 -0.000 0.000 1.061 30 R CA -0.055 56.040 56.100 -0.008 0.000 1.133 30 R CB 0.459 30.749 30.300 -0.017 0.000 1.020 30 R HN 0.613 nan 8.270 nan 0.000 0.475 31 K N 1.614 122.011 120.400 -0.006 0.000 2.160 31 K HA -0.256 4.070 4.320 0.010 0.000 0.206 31 K C 1.482 178.087 176.600 0.009 0.000 1.047 31 K CA 1.621 57.907 56.287 -0.003 0.000 0.930 31 K CB 0.248 32.741 32.500 -0.012 0.000 0.720 31 K HN 0.495 nan 8.250 nan 0.000 0.450 32 Q N 0.538 120.343 119.800 0.008 0.000 2.079 32 Q HA -0.156 4.190 4.340 0.010 0.000 0.200 32 Q C 1.530 177.566 176.000 0.061 0.000 0.974 32 Q CA 1.272 57.088 55.803 0.022 0.000 0.840 32 Q CB -0.299 28.437 28.738 -0.003 0.000 0.898 32 Q HN 0.459 nan 8.270 nan 0.000 0.430 33 D N 0.621 121.050 120.400 0.048 0.000 2.224 33 D HA -0.044 4.602 4.640 0.010 0.000 0.205 33 D C 2.006 178.385 176.300 0.131 0.000 0.965 33 D CA 0.430 54.490 54.000 0.100 0.000 0.852 33 D CB 0.235 41.065 40.800 0.050 0.000 0.947 33 D HN 0.175 nan 8.370 nan 0.000 0.494 34 I N 1.201 121.812 120.570 0.069 0.000 2.163 34 I HA -0.202 3.974 4.170 0.010 0.000 0.240 34 I C 2.611 178.751 176.117 0.037 0.000 1.081 34 I CA 0.865 62.191 61.300 0.043 0.000 1.353 34 I CB -1.010 36.998 38.000 0.014 0.000 1.054 34 I HN -0.014 nan 8.210 nan 0.000 0.407 35 I N 0.307 120.899 120.570 0.035 0.000 2.286 35 I HA -0.320 3.856 4.170 0.010 0.000 0.248 35 I C 2.588 178.711 176.117 0.009 0.000 1.115 35 I CA 1.373 62.673 61.300 0.001 0.000 1.392 35 I CB -0.486 37.513 38.000 -0.002 0.000 1.065 35 I HN 0.059 nan 8.210 nan 0.000 0.418 36 F N 1.686 121.602 119.950 -0.057 0.000 2.269 36 F HA -0.160 4.374 4.527 0.012 0.000 0.301 36 F C 2.334 178.141 175.800 0.012 0.000 1.082 36 F CA 1.183 59.165 58.000 -0.030 0.000 1.360 36 F CB -0.144 38.871 39.000 0.026 0.000 1.041 36 F HN -0.003 nan 8.300 nan 0.000 0.512 37 A N 0.021 122.847 122.820 0.010 0.000 2.021 37 A HA 0.015 4.341 4.320 0.010 0.000 0.216 37 A C 2.065 179.604 177.584 -0.077 0.000 1.163 37 A CA 1.015 53.023 52.037 -0.050 0.000 0.676 37 A CB -0.707 18.311 19.000 0.030 0.000 0.818 37 A HN 0.314 nan 8.150 nan 0.000 0.453 38 I N 0.078 120.599 120.570 -0.081 0.000 2.394 38 I HA -0.171 4.005 4.170 0.010 0.000 0.251 38 I C 2.179 178.226 176.117 -0.116 0.000 1.136 38 I CA 1.164 62.407 61.300 -0.096 0.000 1.425 38 I CB -1.280 36.650 38.000 -0.117 0.000 1.079 38 I HN 0.288 nan 8.210 nan 0.000 0.425 39 L N 0.030 121.137 121.223 -0.193 0.000 2.209 39 L HA -0.083 4.263 4.340 0.010 0.000 0.207 39 L C 2.458 179.373 176.870 0.075 0.000 1.094 39 L CA 0.589 55.300 54.840 -0.213 0.000 0.790 39 L CB -0.501 41.093 42.059 -0.776 0.000 0.932 39 L HN 0.071 nan 8.230 nan 0.000 0.447 40 K N 0.075 120.469 120.400 -0.011 0.000 2.097 40 K HA -0.131 4.196 4.320 0.010 0.000 0.205 40 K C 2.050 178.666 176.600 0.027 0.000 1.050 40 K CA 1.219 57.519 56.287 0.022 0.000 0.938 40 K CB 0.066 32.439 32.500 -0.211 0.000 0.718 40 K HN 0.086 nan 8.250 nan 0.000 0.442 41 Q N -0.808 119.004 119.800 0.021 0.000 2.320 41 Q HA -0.029 4.317 4.340 0.010 0.000 0.201 41 Q C 0.194 176.244 176.000 0.083 0.000 0.910 41 Q CA 0.433 56.256 55.803 0.033 0.000 0.946 41 Q CB 0.435 29.184 28.738 0.018 0.000 1.062 41 Q HN 0.382 nan 8.270 nan 0.000 0.503 42 H N -0.393 118.672 119.070 -0.008 0.000 2.524 42 H HA 0.363 4.925 4.556 0.010 0.000 0.299 42 H C -0.160 175.179 175.328 0.019 0.000 1.074 42 H CA -0.139 55.905 56.048 -0.007 0.000 1.115 42 H CB 0.177 29.920 29.762 -0.031 0.000 1.522 42 H HN 0.055 nan 8.280 nan 0.000 0.543 43 A N 1.493 124.310 122.820 -0.005 0.000 3.063 43 A HA 0.221 4.547 4.320 0.010 0.000 0.263 43 A C 0.962 178.491 177.584 -0.092 0.000 1.736 43 A CA -0.117 51.901 52.037 -0.032 0.000 1.408 43 A CB -0.540 18.450 19.000 -0.015 0.000 1.108 43 A HN 0.770 nan 8.150 nan 0.000 0.621 44 K N -1.460 118.834 120.400 -0.176 0.000 2.988 44 K HA 0.117 4.443 4.320 0.010 0.000 0.198 44 K C 1.700 178.200 176.600 -0.167 0.000 1.634 44 K CA 0.593 56.782 56.287 -0.164 0.000 1.307 44 K CB -0.309 32.085 32.500 -0.176 0.000 1.949 44 K HN 0.186 nan 8.250 nan 0.000 0.596 45 S N 0.114 115.651 115.700 -0.271 0.000 2.371 45 S HA 0.107 4.583 4.470 0.010 0.000 0.224 45 S C 1.604 176.150 174.600 -0.090 0.000 1.029 45 S CA 2.095 60.191 58.200 -0.173 0.000 0.978 45 S CB -0.765 62.319 63.200 -0.193 0.000 0.833 45 S HN 0.712 nan 8.310 nan 0.000 0.466 46 G N 1.283 110.034 108.800 -0.081 0.000 5.229 46 G HA2 -0.255 3.711 3.960 0.010 0.000 0.250 46 G HA3 -0.255 3.711 3.960 0.010 0.000 0.250 46 G C 0.108 175.021 174.900 0.022 0.000 1.380 46 G CA 0.448 45.546 45.100 -0.003 0.000 0.933 46 G HN 0.547 nan 8.290 nan 0.000 0.731 47 E N 1.879 122.088 120.200 0.015 0.000 2.122 47 E HA 0.365 4.721 4.350 0.010 0.000 0.288 47 E C 0.597 177.178 176.600 -0.032 0.000 1.260 47 E CA 0.533 56.955 56.400 0.036 0.000 1.344 47 E CB 0.958 30.700 29.700 0.070 0.000 1.337 47 E HN 0.557 nan 8.360 nan 0.000 0.484 48 D N 0.050 120.368 120.400 -0.138 0.000 2.412 48 D HA 0.008 4.655 4.640 0.010 0.000 0.298 48 D C 0.548 176.445 176.300 -0.672 0.000 1.136 48 D CA -0.091 53.712 54.000 -0.328 0.000 0.988 48 D CB 0.339 41.078 40.800 -0.101 0.000 1.712 48 D HN 0.303 nan 8.370 nan 0.000 0.503 49 I N 0.812 121.190 120.570 -0.320 0.000 2.578 49 I HA 0.261 4.437 4.170 0.010 0.000 0.286 49 I C -0.844 175.162 176.117 -0.185 0.000 1.126 49 I CA -0.233 60.915 61.300 -0.253 0.000 1.380 49 I CB -0.143 37.823 38.000 -0.058 0.000 1.408 49 I HN -0.258 nan 8.210 nan 0.000 0.532 50 F N 4.795 124.763 119.950 0.031 0.000 2.420 50 F HA 0.676 5.209 4.527 0.010 0.000 0.342 50 F C 1.083 176.899 175.800 0.027 0.000 1.113 50 F CA -1.003 57.016 58.000 0.031 0.000 1.059 50 F CB 1.327 40.344 39.000 0.027 0.000 1.128 50 F HN 0.590 nan 8.300 nan 0.000 0.475 51 G N 0.947 109.885 108.800 0.230 0.000 2.562 51 G HA2 0.472 4.438 3.960 0.010 0.000 0.275 51 G HA3 0.472 4.438 3.960 0.010 0.000 0.275 51 G C -1.360 173.608 174.900 0.113 0.000 1.196 51 G CA -0.126 45.059 45.100 0.142 0.000 0.908 51 G HN 0.587 nan 8.290 nan 0.000 0.524 52 D N -1.843 118.612 120.400 0.090 0.000 2.683 52 D HA 0.542 5.188 4.640 0.010 0.000 0.246 52 D C -0.172 176.175 176.300 0.078 0.000 1.238 52 D CA 0.848 54.891 54.000 0.072 0.000 0.759 52 D CB 1.733 42.584 40.800 0.085 0.000 1.349 52 D HN 1.375 nan 8.370 nan 0.000 0.426 53 G N -0.196 108.647 108.800 0.072 0.000 2.326 53 G HA2 0.221 4.187 3.960 0.010 0.000 0.413 53 G HA3 0.221 4.187 3.960 0.010 0.000 0.413 53 G C -1.384 173.567 174.900 0.085 0.000 1.444 53 G CA -0.402 44.764 45.100 0.111 0.000 1.002 53 G HN 0.440 nan 8.290 nan 0.000 0.649 54 V N 1.008 121.006 119.914 0.140 0.000 2.498 54 V HA 0.511 4.637 4.120 0.010 0.000 0.279 54 V C 0.907 177.004 176.094 0.006 0.000 1.048 54 V CA -0.525 61.798 62.300 0.038 0.000 0.967 54 V CB 1.295 33.103 31.823 -0.025 0.000 0.988 54 V HN 0.891 nan 8.190 nan 0.000 0.473 55 L N 4.478 125.681 121.223 -0.033 0.000 2.426 55 L HA 0.380 4.726 4.340 0.010 0.000 0.271 55 L C 0.158 177.005 176.870 -0.038 0.000 1.169 55 L CA 0.765 55.587 54.840 -0.031 0.000 0.836 55 L CB 0.614 42.639 42.059 -0.057 0.000 1.112 55 L HN 0.853 nan 8.230 nan 0.000 0.465 56 E N 5.501 125.697 120.200 -0.007 0.000 2.316 56 E HA 0.309 4.665 4.350 0.010 0.000 0.254 56 E C -1.433 175.160 176.600 -0.012 0.000 0.902 56 E CA -0.509 55.885 56.400 -0.010 0.000 0.801 56 E CB 0.901 30.607 29.700 0.010 0.000 1.270 56 E HN 0.640 nan 8.360 nan 0.000 0.414 57 I N 5.288 125.823 120.570 -0.058 0.000 2.342 57 I HA 0.171 4.347 4.170 0.010 0.000 0.291 57 I C 0.301 176.343 176.117 -0.125 0.000 1.010 57 I CA -0.334 60.896 61.300 -0.116 0.000 1.308 57 I CB 0.664 38.595 38.000 -0.116 0.000 1.400 57 I HN 0.450 nan 8.210 nan 0.000 0.488 58 L N 4.402 125.497 121.223 -0.214 0.000 2.826 58 L HA 0.222 4.568 4.340 0.010 0.000 0.160 58 L C 1.828 178.581 176.870 -0.195 0.000 1.810 58 L CA 0.086 54.817 54.840 -0.182 0.000 2.452 58 L CB -0.382 41.570 42.059 -0.178 0.000 2.919 58 L HN 0.563 nan 8.230 nan 0.000 0.622 59 Q N -0.610 119.088 119.800 -0.170 0.000 2.050 59 Q HA -0.148 4.198 4.340 0.010 0.000 0.202 59 Q C -0.000 175.925 176.000 -0.125 0.000 0.980 59 Q CA 1.602 57.342 55.803 -0.105 0.000 0.840 59 Q CB 0.132 28.842 28.738 -0.046 0.000 0.898 59 Q HN 0.552 nan 8.270 nan 0.000 0.424 60 D N -2.249 118.016 120.400 -0.226 0.000 2.469 60 D HA 0.190 4.837 4.640 0.010 0.000 0.278 60 D C 0.434 176.609 176.300 -0.208 0.000 1.231 60 D CA 0.442 54.350 54.000 -0.153 0.000 1.075 60 D CB 0.438 41.247 40.800 0.015 0.000 1.121 60 D HN 0.236 nan 8.370 nan 0.000 0.571 61 G N -0.827 107.940 108.800 -0.056 0.000 3.383 61 G HA2 0.253 4.219 3.960 0.010 0.000 0.251 61 G HA3 0.253 4.219 3.960 0.010 0.000 0.251 61 G C -0.449 174.448 174.900 -0.006 0.000 1.203 61 G CA -0.177 44.902 45.100 -0.034 0.000 0.852 61 G HN 0.279 nan 8.290 nan 0.000 0.531 62 F N -0.910 118.993 119.950 -0.078 0.000 2.538 62 F HA 0.878 5.410 4.527 0.008 0.000 0.325 62 F C 0.280 175.922 175.800 -0.263 0.000 1.066 62 F CA -1.830 56.036 58.000 -0.222 0.000 0.946 62 F CB 1.455 40.325 39.000 -0.215 0.000 1.199 62 F HN 0.030 nan 8.300 nan 0.000 0.473 63 G N 0.879 109.516 108.800 -0.271 0.000 2.816 63 G HA2 0.737 4.703 3.960 0.010 0.000 0.288 63 G HA3 0.737 4.703 3.960 0.010 0.000 0.288 63 G C -2.305 172.306 174.900 -0.480 0.000 1.334 63 G CA -0.961 43.985 45.100 -0.256 0.000 0.978 63 G HN 0.578 nan 8.290 nan 0.000 0.493 64 F N -1.116 118.804 119.950 -0.049 0.000 2.588 64 F HA 0.453 4.986 4.527 0.010 0.000 0.310 64 F C -0.069 175.727 175.800 -0.006 0.000 1.082 64 F CA -0.659 57.326 58.000 -0.024 0.000 0.929 64 F CB 2.436 41.419 39.000 -0.030 0.000 1.254 64 F HN 0.109 nan 8.300 nan 0.000 0.455 65 L N 4.968 126.323 121.223 0.219 0.000 2.302 65 L HA 0.417 4.763 4.340 0.010 0.000 0.285 65 L C -0.213 176.770 176.870 0.188 0.000 1.090 65 L CA -0.629 54.303 54.840 0.154 0.000 0.866 65 L CB -0.059 42.068 42.059 0.114 0.000 1.244 65 L HN 0.431 nan 8.230 nan 0.000 0.435 66 R N 1.737 122.356 120.500 0.198 0.000 2.357 66 R HA 0.338 4.684 4.340 0.010 0.000 0.296 66 R C -0.035 176.451 176.300 0.311 0.000 1.052 66 R CA -0.346 55.905 56.100 0.252 0.000 0.988 66 R CB 1.680 32.165 30.300 0.308 0.000 1.025 66 R HN 0.388 nan 8.270 nan 0.000 0.469 67 S N 0.439 116.241 115.700 0.169 0.000 2.578 67 S HA 0.419 4.895 4.470 0.010 0.000 0.283 67 S C 0.984 175.445 174.600 -0.233 0.000 1.195 67 S CA -0.196 58.032 58.200 0.048 0.000 1.050 67 S CB 1.449 64.662 63.200 0.022 0.000 1.012 67 S HN 0.642 nan 8.310 nan 0.000 0.511 68 A N 2.692 125.336 122.820 -0.294 0.000 2.119 68 A HA 0.006 4.332 4.320 0.010 0.000 0.216 68 A C 1.782 179.175 177.584 -0.318 0.000 1.152 68 A CA 1.213 52.918 52.037 -0.553 0.000 0.708 68 A CB -0.522 18.327 19.000 -0.252 0.000 0.805 68 A HN 0.965 nan 8.150 nan 0.000 0.460 69 D N 0.582 120.877 120.400 -0.176 0.000 2.178 69 D HA -0.141 4.505 4.640 0.010 0.000 0.201 69 D C 1.375 177.606 176.300 -0.115 0.000 0.980 69 D CA 1.711 55.645 54.000 -0.109 0.000 0.842 69 D CB -0.351 40.413 40.800 -0.061 0.000 0.948 69 D HN 0.481 nan 8.370 nan 0.000 0.472 70 S N -1.334 114.283 115.700 -0.138 0.000 2.601 70 S HA 0.312 4.789 4.470 0.010 0.000 0.244 70 S C 0.213 174.731 174.600 -0.137 0.000 1.001 70 S CA -0.197 57.939 58.200 -0.107 0.000 0.984 70 S CB 0.218 63.378 63.200 -0.066 0.000 0.842 70 S HN 0.108 nan 8.310 nan 0.000 0.474 71 S N 1.206 116.756 115.700 -0.249 0.000 3.706 71 S HA -0.206 4.270 4.470 0.010 0.000 0.363 71 S C -0.282 174.228 174.600 -0.149 0.000 0.999 71 S CA 0.656 58.690 58.200 -0.276 0.000 1.143 71 S CB -2.389 60.757 63.200 -0.089 0.000 0.902 71 S HN 0.949 nan 8.310 nan 0.000 0.476 72 Y N -3.997 116.309 120.300 0.011 0.000 3.589 72 Y HA -0.223 4.332 4.550 0.009 0.000 0.218 72 Y C 0.413 176.308 175.900 -0.008 0.000 1.234 72 Y CA 0.400 58.506 58.100 0.010 0.000 1.576 72 Y CB -1.893 36.578 38.460 0.018 0.000 1.487 72 Y HN 0.531 nan 8.280 nan 0.000 0.616 73 L N 1.316 122.572 121.223 0.055 0.000 2.361 73 L HA 0.644 4.990 4.340 0.010 0.000 0.278 73 L C 0.747 177.624 176.870 0.012 0.000 1.113 73 L CA -0.432 54.418 54.840 0.017 0.000 0.849 73 L CB 0.489 42.536 42.059 -0.019 0.000 1.155 73 L HN 0.273 nan 8.230 nan 0.000 0.452 74 A N 4.143 126.958 122.820 -0.008 0.000 2.450 74 A HA 0.642 4.968 4.320 0.010 0.000 0.255 74 A C 0.518 178.073 177.584 -0.047 0.000 1.096 74 A CA 0.571 52.581 52.037 -0.046 0.000 0.778 74 A CB -0.293 18.655 19.000 -0.086 0.000 1.031 74 A HN 1.032 nan 8.150 nan 0.000 0.494 75 G N 1.209 109.988 108.800 -0.036 0.000 2.650 75 G HA2 0.563 4.529 3.960 0.010 0.000 0.310 75 G HA3 0.563 4.529 3.960 0.010 0.000 0.310 75 G C -2.670 172.241 174.900 0.018 0.000 1.270 75 G CA -0.266 44.817 45.100 -0.028 0.000 0.810 75 G HN 0.266 nan 8.290 nan 0.000 0.493 76 P HA 0.096 nan 4.420 nan 0.000 0.224 76 P C 0.962 178.268 177.300 0.010 0.000 1.157 76 P CA 1.208 64.102 63.100 -0.342 0.000 0.799 76 P CB 0.115 31.240 31.700 -0.959 0.000 0.809 77 D N -1.253 119.213 120.400 0.110 0.000 2.378 77 D HA -0.067 4.579 4.640 0.010 0.000 0.227 77 D C 0.023 176.461 176.300 0.230 0.000 1.012 77 D CA 0.373 54.499 54.000 0.210 0.000 0.905 77 D CB -0.824 40.046 40.800 0.117 0.000 0.895 77 D HN 0.096 nan 8.370 nan 0.000 0.532 78 D N 0.355 120.923 120.400 0.282 0.000 2.371 78 D HA 0.279 4.925 4.640 0.010 0.000 0.242 78 D C 0.159 176.735 176.300 0.459 0.000 1.218 78 D CA -0.215 53.972 54.000 0.312 0.000 0.945 78 D CB 0.905 41.830 40.800 0.207 0.000 1.137 78 D HN 0.055 nan 8.370 nan 0.000 0.464 79 I N 1.123 121.945 120.570 0.420 0.000 2.362 79 I HA 0.114 4.290 4.170 0.010 0.000 0.289 79 I C -0.433 175.881 176.117 0.328 0.000 0.994 79 I CA -0.895 60.639 61.300 0.389 0.000 1.158 79 I CB 0.960 39.105 38.000 0.242 0.000 1.315 79 I HN 0.187 nan 8.210 nan 0.000 0.451 80 Y N 6.945 127.343 120.300 0.162 0.000 2.425 80 Y HA 0.484 5.040 4.550 0.009 0.000 0.331 80 Y C -0.483 175.300 175.900 -0.196 0.000 1.157 80 Y CA -0.108 57.846 58.100 -0.244 0.000 1.372 80 Y CB 0.752 39.154 38.460 -0.095 0.000 1.253 80 Y HN 0.314 nan 8.280 nan 0.000 0.536 81 V N 6.982 126.286 119.914 -1.016 0.000 2.409 81 V HA 0.265 4.391 4.120 0.010 0.000 0.290 81 V C -0.449 175.107 176.094 -0.897 0.000 1.017 81 V CA -0.769 61.117 62.300 -0.690 0.000 0.841 81 V CB 1.157 32.763 31.823 -0.361 0.000 1.003 81 V HN 0.908 nan 8.190 nan 0.000 0.426 82 S N 6.145 121.474 115.700 -0.619 0.000 2.592 82 S HA 0.385 4.861 4.470 0.010 0.000 0.271 82 S C -1.300 173.235 174.600 -0.109 0.000 1.326 82 S CA -1.062 56.958 58.200 -0.301 0.000 1.024 82 S CB 1.250 64.464 63.200 0.024 0.000 0.921 82 S HN 0.554 nan 8.310 nan 0.000 0.527 83 P HA -0.142 nan 4.420 nan 0.000 0.218 83 P C 1.573 178.884 177.300 0.019 0.000 1.148 83 P CA 1.616 64.725 63.100 0.015 0.000 0.822 83 P CB -0.385 31.348 31.700 0.056 0.000 0.784 84 S N -0.744 114.975 115.700 0.031 0.000 2.442 84 S HA -0.154 4.322 4.470 0.010 0.000 0.236 84 S C 2.011 176.643 174.600 0.054 0.000 1.007 84 S CA 0.819 59.041 58.200 0.036 0.000 0.965 84 S CB -0.975 62.251 63.200 0.043 0.000 0.773 84 S HN 0.256 nan 8.310 nan 0.000 0.504 85 Q N 0.073 119.908 119.800 0.059 0.000 2.339 85 Q HA 0.321 4.668 4.340 0.010 0.000 0.205 85 Q C 1.966 178.051 176.000 0.142 0.000 0.925 85 Q CA 0.577 56.458 55.803 0.130 0.000 0.898 85 Q CB -0.113 28.666 28.738 0.068 0.000 1.013 85 Q HN 0.585 nan 8.270 nan 0.000 0.504 86 I N 1.019 121.619 120.570 0.050 0.000 2.333 86 I HA -0.235 3.941 4.170 0.010 0.000 0.246 86 I C 2.470 178.616 176.117 0.048 0.000 1.106 86 I CA 1.112 62.433 61.300 0.035 0.000 1.411 86 I CB -0.133 37.857 38.000 -0.017 0.000 1.082 86 I HN 0.150 nan 8.210 nan 0.000 0.420 87 R N 1.011 121.527 120.500 0.028 0.000 2.148 87 R HA -0.065 4.281 4.340 0.010 0.000 0.223 87 R C 2.142 178.436 176.300 -0.010 0.000 1.088 87 R CA 1.006 57.110 56.100 0.007 0.000 0.985 87 R CB -0.347 29.951 30.300 -0.002 0.000 0.880 87 R HN 0.177 nan 8.270 nan 0.000 0.451 88 R N -0.978 119.515 120.500 -0.011 0.000 2.359 88 R HA 0.157 4.503 4.340 0.010 0.000 0.231 88 R C -0.119 176.005 176.300 -0.294 0.000 0.913 88 R CA 0.142 56.164 56.100 -0.130 0.000 1.075 88 R CB 0.338 30.557 30.300 -0.134 0.000 1.087 88 R HN 0.241 nan 8.270 nan 0.000 0.515 89 F N -1.036 118.902 119.950 -0.020 0.000 2.925 89 F HA 0.222 4.755 4.527 0.010 0.000 0.355 89 F C -0.110 175.678 175.800 -0.021 0.000 1.073 89 F CA -0.634 57.355 58.000 -0.019 0.000 1.127 89 F CB 0.502 39.489 39.000 -0.021 0.000 1.123 89 F HN -0.086 nan 8.300 nan 0.000 0.551 90 N N 1.851 120.623 118.700 0.120 0.000 2.568 90 N HA -0.187 4.559 4.740 0.010 0.000 0.277 90 N C -1.555 173.991 175.510 0.059 0.000 1.200 90 N CA 0.498 53.584 53.050 0.060 0.000 0.702 90 N CB -1.009 37.498 38.487 0.033 0.000 0.889 90 N HN 0.221 nan 8.380 nan 0.000 0.546 91 L N 1.088 122.334 121.223 0.039 0.000 2.301 91 L HA 0.721 5.067 4.340 0.010 0.000 0.264 91 L C 0.755 177.615 176.870 -0.016 0.000 1.016 91 L CA -0.748 54.098 54.840 0.009 0.000 0.821 91 L CB 1.818 43.873 42.059 -0.007 0.000 1.346 91 L HN 0.175 nan 8.230 nan 0.000 0.429 92 R N -1.200 119.284 120.500 -0.025 0.000 2.837 92 R HA 0.448 4.794 4.340 0.010 0.000 0.271 92 R C -0.851 175.427 176.300 -0.036 0.000 0.993 92 R CA -0.923 55.157 56.100 -0.034 0.000 0.931 92 R CB 2.022 32.303 30.300 -0.032 0.000 1.206 92 R HN 0.625 nan 8.270 nan 0.000 0.474 93 T N 0.091 114.623 114.554 -0.036 0.000 2.800 93 T HA 0.264 4.620 4.350 0.010 0.000 0.266 93 T C 0.853 175.535 174.700 -0.030 0.000 0.939 93 T CA 1.442 63.520 62.100 -0.037 0.000 1.199 93 T CB -0.506 68.342 68.868 -0.034 0.000 0.899 93 T HN 0.809 nan 8.240 nan 0.000 0.555 94 G N 4.197 112.967 108.800 -0.049 0.000 3.259 94 G HA2 -0.075 3.892 3.960 0.010 0.000 0.217 94 G HA3 -0.075 3.892 3.960 0.010 0.000 0.217 94 G C -0.193 174.667 174.900 -0.066 0.000 0.993 94 G CA -0.444 44.623 45.100 -0.054 0.000 0.836 94 G HN 0.640 nan 8.290 nan 0.000 0.514 95 D N 2.378 122.736 120.400 -0.070 0.000 2.382 95 D HA 0.406 5.052 4.640 0.010 0.000 0.245 95 D C 0.606 176.830 176.300 -0.128 0.000 1.120 95 D CA 1.028 54.966 54.000 -0.104 0.000 0.890 95 D CB 1.418 42.167 40.800 -0.086 0.000 1.201 95 D HN 0.330 nan 8.370 nan 0.000 0.433 96 T N -0.249 114.184 114.554 -0.202 0.000 2.743 96 T HA 0.560 4.917 4.350 0.010 0.000 0.293 96 T C 0.321 174.883 174.700 -0.230 0.000 0.945 96 T CA -0.724 61.246 62.100 -0.216 0.000 1.030 96 T CB 0.318 68.982 68.868 -0.340 0.000 0.912 96 T HN 0.190 nan 8.240 nan 0.000 0.483 97 I N 3.606 124.089 120.570 -0.146 0.000 2.362 97 I HA 0.393 4.569 4.170 0.010 0.000 0.289 97 I C 0.164 176.226 176.117 -0.092 0.000 0.994 97 I CA -0.811 60.406 61.300 -0.139 0.000 1.158 97 I CB 1.978 39.902 38.000 -0.126 0.000 1.315 97 I HN 0.841 nan 8.210 nan 0.000 0.451 98 S N 3.747 119.387 115.700 -0.099 0.000 2.539 98 S HA 0.805 5.281 4.470 0.010 0.000 0.235 98 S C -0.315 174.249 174.600 -0.060 0.000 1.326 98 S CA -0.634 57.538 58.200 -0.046 0.000 1.183 98 S CB 1.172 64.357 63.200 -0.025 0.000 1.073 98 S HN 0.825 nan 8.310 nan 0.000 0.480 99 G N 1.939 110.725 108.800 -0.024 0.000 3.247 99 G HA2 0.680 4.646 3.960 0.010 0.000 0.226 99 G HA3 0.680 4.646 3.960 0.010 0.000 0.226 99 G C -1.388 173.575 174.900 0.105 0.000 1.220 99 G CA -1.026 44.063 45.100 -0.020 0.000 0.875 99 G HN 0.493 nan 8.290 nan 0.000 0.606 100 K N 0.083 120.562 120.400 0.132 0.000 2.130 100 K HA 0.556 4.883 4.320 0.010 0.000 0.268 100 K C -0.069 176.632 176.600 0.169 0.000 0.983 100 K CA -0.266 56.158 56.287 0.228 0.000 0.893 100 K CB 1.597 34.236 32.500 0.231 0.000 1.066 100 K HN 0.515 nan 8.250 nan 0.000 0.450 101 I N -0.753 119.932 120.570 0.191 0.000 2.562 101 I HA 0.663 4.839 4.170 0.010 0.000 0.301 101 I C -0.562 175.691 176.117 0.227 0.000 1.003 101 I CA -1.279 60.147 61.300 0.209 0.000 1.127 101 I CB 1.937 40.084 38.000 0.245 0.000 1.304 101 I HN 0.424 nan 8.210 nan 0.000 0.446 102 R N 3.183 123.815 120.500 0.219 0.000 2.664 102 R HA 0.782 5.128 4.340 0.010 0.000 0.286 102 R C -3.040 173.312 176.300 0.087 0.000 0.967 102 R CA -1.993 54.199 56.100 0.154 0.000 0.933 102 R CB 0.415 30.766 30.300 0.086 0.000 1.146 102 R HN 0.324 nan 8.270 nan 0.000 0.468 103 P HA 0.141 nan 4.420 nan 0.000 0.269 103 P C -2.292 174.729 177.300 -0.466 0.000 1.215 103 P CA -0.985 61.790 63.100 -0.541 0.000 0.780 103 P CB 0.027 31.568 31.700 -0.265 0.000 0.898 104 P HA 0.169 nan 4.420 nan 0.000 0.273 104 P C -0.332 176.843 177.300 -0.209 0.000 1.250 104 P CA 0.132 63.040 63.100 -0.320 0.000 0.793 104 P CB 1.150 32.675 31.700 -0.291 0.000 1.011 105 K N -0.443 119.874 120.400 -0.138 0.000 1.966 105 K HA 0.342 4.668 4.320 0.010 0.000 0.252 105 K C -0.297 176.253 176.600 -0.083 0.000 1.033 105 K CA -0.644 55.583 56.287 -0.100 0.000 1.000 105 K CB 0.157 32.611 32.500 -0.078 0.000 1.778 105 K HN 0.295 nan 8.250 nan 0.000 0.750 106 E N -0.127 120.034 120.200 -0.065 0.000 2.194 106 E HA 0.259 4.615 4.350 0.010 0.000 0.284 106 E C 0.186 176.752 176.600 -0.057 0.000 1.035 106 E CA 0.833 57.201 56.400 -0.054 0.000 0.836 106 E CB 0.695 30.370 29.700 -0.042 0.000 1.070 106 E HN 0.677 nan 8.360 nan 0.000 0.401 107 G N 3.726 112.493 108.800 -0.056 0.000 2.199 107 G HA2 -0.221 3.745 3.960 0.010 0.000 0.254 107 G HA3 -0.221 3.745 3.960 0.010 0.000 0.254 107 G C -0.180 174.672 174.900 -0.079 0.000 0.982 107 G CA 0.215 45.280 45.100 -0.059 0.000 0.632 107 G HN 0.503 nan 8.290 nan 0.000 0.529 108 E N -0.535 119.610 120.200 -0.091 0.000 2.202 108 E HA 0.630 4.987 4.350 0.010 0.000 0.272 108 E C 0.727 177.270 176.600 -0.095 0.000 0.951 108 E CA -0.912 55.420 56.400 -0.113 0.000 0.813 108 E CB 2.100 31.719 29.700 -0.136 0.000 1.151 108 E HN 0.268 nan 8.360 nan 0.000 0.398 109 R N 0.845 121.284 120.500 -0.102 0.000 2.369 109 R HA 0.138 4.484 4.340 0.010 0.000 0.210 109 R C -0.290 175.879 176.300 -0.219 0.000 0.881 109 R CA 0.152 56.126 56.100 -0.209 0.000 1.031 109 R CB 0.626 30.682 30.300 -0.405 0.000 1.184 109 R HN 0.415 nan 8.270 nan 0.000 0.581 110 Y N -0.855 119.526 120.300 0.136 0.000 2.446 110 Y HA 0.320 4.875 4.550 0.008 0.000 0.338 110 Y C -0.432 175.629 175.900 0.269 0.000 1.055 110 Y CA -1.045 57.247 58.100 0.320 0.000 1.101 110 Y CB 0.992 39.727 38.460 0.459 0.000 1.221 110 Y HN -0.169 nan 8.280 nan 0.000 0.460 111 F N 2.415 122.626 119.950 0.436 0.000 2.552 111 F HA 0.290 4.823 4.527 0.009 0.000 0.342 111 F C 0.886 176.858 175.800 0.287 0.000 1.257 111 F CA -0.368 57.805 58.000 0.288 0.000 1.058 111 F CB -0.375 38.771 39.000 0.244 0.000 1.288 111 F HN 0.551 nan 8.300 nan 0.000 0.627 112 A N 4.027 127.035 122.820 0.313 0.000 2.425 112 A HA 0.315 4.641 4.320 0.010 0.000 0.242 112 A C -0.434 177.292 177.584 0.236 0.000 1.077 112 A CA -0.612 51.615 52.037 0.318 0.000 0.781 112 A CB 0.350 19.515 19.000 0.276 0.000 1.020 112 A HN 0.657 nan 8.150 nan 0.000 0.494 113 L N 1.590 122.916 121.223 0.172 0.000 2.367 113 L HA 0.311 4.658 4.340 0.010 0.000 0.275 113 L C 0.688 177.616 176.870 0.097 0.000 1.129 113 L CA 0.151 55.055 54.840 0.108 0.000 0.839 113 L CB 0.921 42.997 42.059 0.029 0.000 1.133 113 L HN 0.789 nan 8.230 nan 0.000 0.453 114 L N 4.033 125.313 121.223 0.095 0.000 2.416 114 L HA 0.367 4.713 4.340 0.010 0.000 0.188 114 L C 0.144 177.059 176.870 0.074 0.000 1.145 114 L CA 0.878 55.771 54.840 0.089 0.000 0.826 114 L CB 0.020 42.138 42.059 0.098 0.000 1.064 114 L HN 0.569 nan 8.230 nan 0.000 0.490 115 K N -0.058 120.379 120.400 0.061 0.000 2.376 115 K HA 0.497 4.823 4.320 0.010 0.000 0.257 115 K C -1.286 175.292 176.600 -0.036 0.000 0.939 115 K CA -0.813 55.498 56.287 0.040 0.000 0.809 115 K CB 2.463 35.001 32.500 0.063 0.000 1.121 115 K HN -0.115 nan 8.250 nan 0.000 0.425 116 V N 3.036 122.860 119.914 -0.151 0.000 2.555 116 V HA 0.016 4.142 4.120 0.010 0.000 0.286 116 V C 0.702 176.682 176.094 -0.191 0.000 1.044 116 V CA -0.049 62.067 62.300 -0.306 0.000 1.026 116 V CB 1.044 32.370 31.823 -0.828 0.000 0.981 116 V HN 0.793 nan 8.190 nan 0.000 0.480 117 N N 2.769 121.375 118.700 -0.155 0.000 2.646 117 N HA 0.110 4.856 4.740 0.010 0.000 0.214 117 N C 0.193 175.645 175.510 -0.097 0.000 1.042 117 N CA 0.364 53.349 53.050 -0.108 0.000 0.925 117 N CB 0.683 39.096 38.487 -0.123 0.000 1.383 117 N HN 0.799 nan 8.380 nan 0.000 0.439 118 E N 0.311 120.444 120.200 -0.112 0.000 2.281 118 E HA 0.331 4.687 4.350 0.010 0.000 0.266 118 E C -1.607 174.910 176.600 -0.139 0.000 0.893 118 E CA -0.431 55.916 56.400 -0.088 0.000 0.798 118 E CB 1.892 31.564 29.700 -0.046 0.000 1.245 118 E HN -0.149 nan 8.360 nan 0.000 0.410 119 V N 5.225 125.064 119.914 -0.125 0.000 2.350 119 V HA 0.206 4.332 4.120 0.010 0.000 0.276 119 V C 0.199 176.173 176.094 -0.200 0.000 1.028 119 V CA -0.787 61.416 62.300 -0.161 0.000 0.860 119 V CB 1.038 32.802 31.823 -0.097 0.000 0.990 119 V HN 0.843 nan 8.190 nan 0.000 0.453 120 N N 4.986 123.431 118.700 -0.425 0.000 2.725 120 N HA -0.253 4.494 4.740 0.010 0.000 0.251 120 N C 0.027 175.229 175.510 -0.514 0.000 1.031 120 N CA 0.927 53.572 53.050 -0.675 0.000 0.720 120 N CB -1.112 36.990 38.487 -0.642 0.000 0.930 120 N HN 0.874 nan 8.380 nan 0.000 0.543 121 F N -2.710 117.211 119.950 -0.048 0.000 3.091 121 F HA -0.261 4.273 4.527 0.010 0.000 0.288 121 F C 0.586 176.400 175.800 0.023 0.000 0.907 121 F CA 0.877 58.868 58.000 -0.016 0.000 1.028 121 F CB -1.541 37.450 39.000 -0.017 0.000 1.022 121 F HN 0.261 nan 8.300 nan 0.000 0.665 122 D N -0.449 120.018 120.400 0.111 0.000 2.596 122 D HA 0.311 4.957 4.640 0.010 0.000 0.262 122 D C -0.423 175.921 176.300 0.073 0.000 1.210 122 D CA -0.843 53.234 54.000 0.129 0.000 0.873 122 D CB 1.694 42.630 40.800 0.226 0.000 1.408 122 D HN -0.006 nan 8.370 nan 0.000 0.441 123 K N 1.223 121.664 120.400 0.069 0.000 2.401 123 K HA 0.148 4.474 4.320 0.010 0.000 0.278 123 K C -1.672 174.969 176.600 0.067 0.000 1.018 123 K CA -1.067 55.253 56.287 0.055 0.000 0.981 123 K CB 0.692 33.222 32.500 0.051 0.000 0.933 123 K HN 0.094 nan 8.250 nan 0.000 0.477 124 P HA -0.130 nan 4.420 nan 0.000 0.229 124 P C -0.297 177.107 177.300 0.174 0.000 1.150 124 P CA 0.990 64.160 63.100 0.116 0.000 0.765 124 P CB 0.245 32.041 31.700 0.159 0.000 0.783 125 E N 0.453 120.724 120.200 0.118 0.000 2.422 125 E HA 0.162 4.518 4.350 0.010 0.000 0.267 125 E C -0.153 176.477 176.600 0.050 0.000 1.466 125 E CA 0.159 56.606 56.400 0.080 0.000 1.767 125 E CB -0.831 28.900 29.700 0.052 0.000 1.471 125 E HN 0.393 nan 8.360 nan 0.000 0.446 130 K N 1.370 121.774 120.400 0.007 0.000 2.368 130 K HA 0.356 4.683 4.320 0.010 0.000 0.282 130 K C 0.422 177.059 176.600 0.061 0.000 1.035 130 K CA -0.319 55.985 56.287 0.027 0.000 0.973 130 K CB 0.226 32.740 32.500 0.024 0.000 0.957 130 K HN 0.511 nan 8.250 nan 0.000 0.474 131 I N 0.565 121.182 120.570 0.078 0.000 2.779 131 I HA 0.057 4.233 4.170 0.010 0.000 0.285 131 I C 1.189 177.426 176.117 0.201 0.000 1.134 131 I CA -0.492 60.899 61.300 0.152 0.000 1.398 131 I CB 0.418 38.498 38.000 0.133 0.000 1.404 131 I HN 0.470 nan 8.210 nan 0.000 0.587 132 L N 2.911 124.270 121.223 0.227 0.000 2.265 132 L HA -0.138 4.208 4.340 0.010 0.000 0.215 132 L C 1.916 178.838 176.870 0.086 0.000 1.117 132 L CA 1.672 56.573 54.840 0.102 0.000 0.782 132 L CB -0.437 41.622 42.059 -0.000 0.000 0.914 132 L HN 0.640 nan 8.230 nan 0.000 0.441 133 F N 0.411 120.357 119.950 -0.006 0.000 2.202 133 F HA -0.236 4.296 4.527 0.009 0.000 0.301 133 F C 2.231 178.028 175.800 -0.005 0.000 1.082 133 F CA 1.673 59.670 58.000 -0.005 0.000 1.313 133 F CB -0.402 38.597 39.000 -0.002 0.000 1.024 133 F HN 0.395 nan 8.300 nan 0.000 0.495 134 E N -1.819 118.492 120.200 0.184 0.000 2.601 134 E HA 0.126 4.482 4.350 0.010 0.000 0.219 134 E C -0.108 176.525 176.600 0.056 0.000 0.964 134 E CA -0.308 56.151 56.400 0.098 0.000 1.050 134 E CB -0.207 29.542 29.700 0.082 0.000 1.068 134 E HN 0.116 nan 8.360 nan 0.000 0.496 135 N N 1.651 120.382 118.700 0.052 0.000 2.482 135 N HA 0.203 4.949 4.740 0.010 0.000 0.260 135 N C -0.118 175.398 175.510 0.009 0.000 1.236 135 N CA -0.068 52.998 53.050 0.027 0.000 0.938 135 N CB 1.057 39.559 38.487 0.025 0.000 1.128 135 N HN 0.135 nan 8.380 nan 0.000 0.448 136 L N 0.432 121.657 121.223 0.003 0.000 2.453 136 L HA 0.217 4.563 4.340 0.010 0.000 0.261 136 L C 0.962 177.822 176.870 -0.016 0.000 1.179 136 L CA -0.056 54.781 54.840 -0.006 0.000 0.813 136 L CB 0.600 42.655 42.059 -0.006 0.000 1.110 136 L HN 0.638 nan 8.230 nan 0.000 0.466 137 T N -1.105 113.434 114.554 -0.024 0.000 3.401 137 T HA 0.464 4.820 4.350 0.010 0.000 0.341 137 T C -2.282 172.391 174.700 -0.046 0.000 1.674 137 T CA -1.424 60.655 62.100 -0.035 0.000 1.600 137 T CB 0.234 69.076 68.868 -0.042 0.000 0.974 137 T HN 0.209 nan 8.240 nan 0.000 0.672 138 P HA 0.405 nan 4.420 nan 0.000 0.274 138 P C -0.147 177.090 177.300 -0.105 0.000 1.246 138 P CA -0.858 62.204 63.100 -0.063 0.000 0.795 138 P CB 0.651 32.324 31.700 -0.045 0.000 1.006 139 L N 1.719 122.846 121.223 -0.160 0.000 2.453 139 L HA 0.072 4.418 4.340 0.010 0.000 0.272 139 L C 0.666 177.360 176.870 -0.294 0.000 1.182 139 L CA -0.280 54.357 54.840 -0.337 0.000 0.858 139 L CB -0.430 41.433 42.059 -0.326 0.000 1.120 139 L HN 0.513 nan 8.230 nan 0.000 0.474 140 H N 2.322 121.379 119.070 -0.021 0.000 3.248 140 H HA 0.261 4.823 4.556 0.010 0.000 0.258 140 H C 0.344 175.666 175.328 -0.010 0.000 0.923 140 H CA 0.277 56.313 56.048 -0.021 0.000 1.416 140 H CB 0.019 29.764 29.762 -0.028 0.000 1.523 140 H HN 0.676 nan 8.280 nan 0.000 0.528 141 A N 3.107 125.965 122.820 0.063 0.000 1.660 141 A HA -0.027 4.299 4.320 0.010 0.000 0.204 141 A C 1.611 179.216 177.584 0.035 0.000 1.880 141 A CA 0.016 52.078 52.037 0.042 0.000 1.437 141 A CB -0.046 18.955 19.000 0.001 0.000 1.444 141 A HN 0.553 nan 8.150 nan 0.000 0.360 142 N N 1.647 120.361 118.700 0.025 0.000 2.348 142 N HA -0.026 4.720 4.740 0.010 0.000 0.185 142 N C 0.313 175.838 175.510 0.024 0.000 1.019 142 N CA 1.367 54.429 53.050 0.020 0.000 0.880 142 N CB -0.074 38.422 38.487 0.014 0.000 0.965 142 N HN 0.568 nan 8.380 nan 0.000 0.437 143 S N -0.634 115.082 115.700 0.026 0.000 2.541 143 S HA 0.581 5.057 4.470 0.010 0.000 0.271 143 S C -0.900 173.709 174.600 0.015 0.000 1.133 143 S CA -1.267 56.946 58.200 0.021 0.000 0.876 143 S CB 2.499 65.705 63.200 0.011 0.000 1.105 143 S HN 0.260 nan 8.310 nan 0.000 0.470 144 R N 1.373 121.885 120.500 0.021 0.000 2.494 144 R HA 0.601 4.947 4.340 0.010 0.000 0.305 144 R C -1.317 174.983 176.300 -0.001 0.000 0.959 144 R CA -0.883 55.229 56.100 0.019 0.000 0.864 144 R CB 0.794 31.122 30.300 0.045 0.000 1.159 144 R HN 0.630 nan 8.270 nan 0.000 0.446 145 L N 3.892 125.078 121.223 -0.061 0.000 2.407 145 L HA 0.380 4.726 4.340 0.010 0.000 0.261 145 L C 0.418 177.347 176.870 0.098 0.000 1.108 145 L CA -0.455 54.293 54.840 -0.153 0.000 0.995 145 L CB 0.473 42.378 42.059 -0.257 0.000 1.349 145 L HN 0.516 nan 8.230 nan 0.000 0.423 146 R N 2.334 122.996 120.500 0.271 0.000 2.389 146 R HA 0.329 4.675 4.340 0.010 0.000 0.295 146 R C 0.109 176.526 176.300 0.195 0.000 1.075 146 R CA -0.508 55.701 56.100 0.182 0.000 1.005 146 R CB 0.671 31.049 30.300 0.130 0.000 0.987 146 R HN 0.319 nan 8.270 nan 0.000 0.452 153 S N -0.902 114.776 115.700 -0.037 0.000 2.632 153 S HA 0.494 4.970 4.470 0.010 0.000 0.267 153 S C 1.458 176.037 174.600 -0.035 0.000 1.276 153 S CA 0.500 58.681 58.200 -0.033 0.000 0.998 153 S CB 1.509 64.687 63.200 -0.037 0.000 0.953 153 S HN 0.101 nan 8.310 nan 0.000 0.547 154 T N 0.439 114.979 114.554 -0.023 0.000 2.962 154 T HA -0.062 4.294 4.350 0.010 0.000 0.270 154 T C 1.564 176.249 174.700 -0.025 0.000 1.088 154 T CA 1.343 63.434 62.100 -0.015 0.000 1.127 154 T CB -0.409 68.459 68.868 0.001 0.000 0.883 154 T HN 0.813 nan 8.240 nan 0.000 0.493 155 E N 1.076 121.253 120.200 -0.039 0.000 2.110 155 E HA -0.209 4.147 4.350 0.010 0.000 0.193 155 E C 1.485 178.038 176.600 -0.079 0.000 0.988 155 E CA 1.248 57.614 56.400 -0.055 0.000 0.804 155 E CB -0.052 29.611 29.700 -0.061 0.000 0.745 155 E HN 0.352 nan 8.360 nan 0.000 0.458 156 D N -0.601 119.743 120.400 -0.093 0.000 2.349 156 D HA 0.049 4.695 4.640 0.010 0.000 0.214 156 D C 1.709 177.969 176.300 -0.066 0.000 1.063 156 D CA -0.064 53.870 54.000 -0.110 0.000 0.847 156 D CB 0.216 40.929 40.800 -0.145 0.000 0.933 156 D HN 0.167 nan 8.370 nan 0.000 0.513 157 L N -0.432 120.764 121.223 -0.045 0.000 2.109 157 L HA -0.076 4.270 4.340 0.010 0.000 0.207 157 L C 1.971 178.831 176.870 -0.017 0.000 1.086 157 L CA 1.101 55.923 54.840 -0.030 0.000 0.760 157 L CB -0.179 41.867 42.059 -0.020 0.000 0.910 157 L HN 0.015 nan 8.230 nan 0.000 0.437 158 T N -0.305 114.244 114.554 -0.010 0.000 2.788 158 T HA -0.139 4.217 4.350 0.010 0.000 0.268 158 T C 1.833 176.533 174.700 -0.000 0.000 1.044 158 T CA 1.101 63.204 62.100 0.005 0.000 1.139 158 T CB -0.271 68.602 68.868 0.008 0.000 0.867 158 T HN 0.484 nan 8.240 nan 0.000 0.454 159 A N 1.764 124.573 122.820 -0.019 0.000 2.019 159 A HA -0.098 4.228 4.320 0.010 0.000 0.219 159 A C 2.368 179.945 177.584 -0.012 0.000 1.164 159 A CA 0.968 52.993 52.037 -0.019 0.000 0.644 159 A CB -0.253 18.718 19.000 -0.048 0.000 0.805 159 A HN 0.197 nan 8.150 nan 0.000 0.449 160 R N -0.418 120.071 120.500 -0.018 0.000 2.075 160 R HA -0.020 4.326 4.340 0.010 0.000 0.226 160 R C 2.065 178.363 176.300 -0.003 0.000 1.114 160 R CA 1.441 57.530 56.100 -0.018 0.000 0.972 160 R CB -1.421 28.859 30.300 -0.033 0.000 0.869 160 R HN 0.429 nan 8.270 nan 0.000 0.437 161 V N 1.521 121.442 119.914 0.011 0.000 2.427 161 V HA -0.180 3.946 4.120 0.010 0.000 0.248 161 V C 2.412 178.549 176.094 0.072 0.000 1.051 161 V CA 1.192 63.523 62.300 0.050 0.000 1.048 161 V CB -0.574 31.284 31.823 0.057 0.000 0.666 161 V HN 0.048 nan 8.190 nan 0.000 0.456 162 L N 0.179 121.427 121.223 0.042 0.000 2.012 162 L HA -0.169 4.177 4.340 0.010 0.000 0.210 162 L C 1.877 178.759 176.870 0.020 0.000 1.073 162 L CA 1.880 56.739 54.840 0.031 0.000 0.748 162 L CB -0.731 41.342 42.059 0.023 0.000 0.891 162 L HN 0.326 nan 8.230 nan 0.000 0.431 163 D N -0.968 119.440 120.400 0.014 0.000 2.332 163 D HA 0.018 4.664 4.640 0.010 0.000 0.244 163 D C 1.654 177.948 176.300 -0.009 0.000 1.136 163 D CA 0.591 54.591 54.000 0.000 0.000 0.884 163 D CB 0.347 41.149 40.800 0.002 0.000 0.906 163 D HN 0.354 nan 8.370 nan 0.000 0.520 164 L N -0.849 120.393 121.223 0.031 0.000 2.758 164 L HA 0.218 4.564 4.340 0.010 0.000 0.234 164 L C 2.171 179.089 176.870 0.080 0.000 1.049 164 L CA 0.215 55.112 54.840 0.096 0.000 0.908 164 L CB -0.013 42.159 42.059 0.189 0.000 1.362 164 L HN -0.117 nan 8.230 nan 0.000 0.499 165 A N 0.178 123.015 122.820 0.028 0.000 1.843 165 A HA 0.051 4.377 4.320 0.010 0.000 0.213 165 A C 1.047 178.540 177.584 -0.151 0.000 1.202 165 A CA 1.411 53.322 52.037 -0.210 0.000 0.607 165 A CB -0.193 18.771 19.000 -0.060 0.000 0.847 165 A HN 0.368 nan 8.150 nan 0.000 0.445 166 S N -0.390 115.276 115.700 -0.056 0.000 2.511 166 S HA 0.500 4.977 4.470 0.010 0.000 0.233 166 S C -3.276 171.313 174.600 -0.019 0.000 1.104 166 S CA -1.377 56.804 58.200 -0.032 0.000 1.129 166 S CB 1.538 64.735 63.200 -0.005 0.000 1.159 166 S HN 0.192 nan 8.310 nan 0.000 0.451 167 P HA 0.257 nan 4.420 nan 0.000 0.268 167 P C -0.423 176.865 177.300 -0.020 0.000 1.205 167 P CA -0.300 62.791 63.100 -0.016 0.000 0.771 167 P CB 0.461 32.150 31.700 -0.020 0.000 0.858 168 I N 1.409 121.968 120.570 -0.019 0.000 2.498 168 I HA 0.607 4.783 4.170 0.010 0.000 0.301 168 I C 1.076 177.163 176.117 -0.049 0.000 0.984 168 I CA -0.328 60.945 61.300 -0.045 0.000 1.204 168 I CB 1.098 39.075 38.000 -0.037 0.000 1.362 168 I HN 0.436 nan 8.210 nan 0.000 0.471 169 G N 4.051 112.805 108.800 -0.077 0.000 2.642 169 G HA2 0.591 4.557 3.960 0.010 0.000 0.293 169 G HA3 0.591 4.557 3.960 0.010 0.000 0.293 169 G C -0.928 173.933 174.900 -0.064 0.000 1.341 169 G CA -0.886 44.185 45.100 -0.049 0.000 0.916 169 G HN 0.434 nan 8.290 nan 0.000 0.474 170 R N -0.121 120.352 120.500 -0.043 0.000 2.404 170 R HA 0.456 4.802 4.340 0.010 0.000 0.315 170 R C 1.207 177.512 176.300 0.008 0.000 1.032 170 R CA 1.568 57.646 56.100 -0.038 0.000 0.992 170 R CB 0.649 30.928 30.300 -0.035 0.000 0.959 170 R HN 1.382 nan 8.270 nan 0.000 0.428 171 G N 1.509 110.301 108.800 -0.012 0.000 2.184 171 G HA2 -0.215 3.751 3.960 0.010 0.000 0.206 171 G HA3 -0.215 3.751 3.960 0.010 0.000 0.206 171 G C -0.107 174.794 174.900 0.002 0.000 0.995 171 G CA -0.684 44.429 45.100 0.021 0.000 0.651 171 G HN 0.474 nan 8.290 nan 0.000 0.511 172 Q N 0.281 119.987 119.800 -0.156 0.000 2.313 172 Q HA 0.261 4.608 4.340 0.010 0.000 0.266 172 Q C 0.496 176.351 176.000 -0.240 0.000 0.989 172 Q CA -0.033 55.522 55.803 -0.414 0.000 0.890 172 Q CB 0.973 29.460 28.738 -0.419 0.000 1.200 172 Q HN 0.493 nan 8.270 nan 0.000 0.396 173 R N 1.656 122.007 120.500 -0.248 0.000 2.287 173 R HA 0.428 4.774 4.340 0.010 0.000 0.327 173 R C -0.431 175.789 176.300 -0.134 0.000 1.109 173 R CA -0.150 55.782 56.100 -0.280 0.000 1.013 173 R CB 0.224 30.276 30.300 -0.412 0.000 1.126 173 R HN 0.640 nan 8.270 nan 0.000 0.503 174 G N 3.106 111.920 108.800 0.024 0.000 2.420 174 G HA2 0.525 4.491 3.960 0.010 0.000 0.331 174 G HA3 0.525 4.491 3.960 0.010 0.000 0.331 174 G C -1.771 173.342 174.900 0.355 0.000 1.168 174 G CA -0.583 44.606 45.100 0.149 0.000 0.936 174 G HN 0.440 nan 8.290 nan 0.000 0.479 175 L N 1.314 122.699 121.223 0.271 0.000 2.386 175 L HA 0.636 4.983 4.340 0.010 0.000 0.271 175 L C -0.727 176.180 176.870 0.062 0.000 0.993 175 L CA -0.697 54.252 54.840 0.182 0.000 0.819 175 L CB 1.941 44.124 42.059 0.208 0.000 1.294 175 L HN 0.451 nan 8.230 nan 0.000 0.414 176 I N 5.513 126.077 120.570 -0.010 0.000 2.330 176 I HA 0.297 4.473 4.170 0.010 0.000 0.286 176 I C -0.577 175.452 176.117 -0.145 0.000 1.025 176 I CA -0.821 60.444 61.300 -0.059 0.000 1.197 176 I CB 1.529 39.508 38.000 -0.034 0.000 1.358 176 I HN 0.210 nan 8.210 nan 0.000 0.467 177 V N 6.420 126.172 119.914 -0.271 0.000 2.405 177 V HA 0.593 4.719 4.120 0.010 0.000 0.264 177 V C 0.462 176.387 176.094 -0.282 0.000 1.048 177 V CA -0.061 61.990 62.300 -0.415 0.000 0.966 177 V CB 0.617 31.908 31.823 -0.886 0.000 1.015 177 V HN 0.834 nan 8.190 nan 0.000 0.477 178 A N 7.610 130.302 122.820 -0.214 0.000 2.517 178 A HA 0.879 5.206 4.320 0.010 0.000 0.297 178 A C -3.139 174.375 177.584 -0.117 0.000 1.050 178 A CA -1.428 50.533 52.037 -0.127 0.000 0.694 178 A CB 2.152 21.102 19.000 -0.083 0.000 1.277 178 A HN 0.578 nan 8.150 nan 0.000 0.400 179 P HA 0.533 nan 4.420 nan 0.000 0.278 179 P C -2.763 174.508 177.300 -0.048 0.000 1.266 179 P CA -1.631 61.428 63.100 -0.068 0.000 0.807 179 P CB -0.186 31.486 31.700 -0.047 0.000 1.094 180 P HA 0.077 nan 4.420 nan 0.000 0.268 180 P C -0.684 176.607 177.300 -0.015 0.000 1.204 180 P CA 0.199 63.277 63.100 -0.037 0.000 0.768 180 P CB -0.034 31.640 31.700 -0.042 0.000 0.842 181 K N 1.213 121.609 120.400 -0.006 0.000 3.939 181 K HA -0.140 4.186 4.320 0.010 0.000 0.281 181 K C 0.333 176.966 176.600 0.055 0.000 0.981 181 K CA 0.542 56.842 56.287 0.022 0.000 0.833 181 K CB -1.899 30.615 32.500 0.023 0.000 1.501 181 K HN 0.589 nan 8.250 nan 0.000 0.445 182 A N -0.077 122.777 122.820 0.057 0.000 1.937 182 A HA 0.553 4.879 4.320 0.010 0.000 0.198 182 A C 1.188 178.854 177.584 0.137 0.000 1.635 182 A CA 0.916 53.010 52.037 0.095 0.000 1.111 182 A CB 1.054 20.080 19.000 0.044 0.000 1.165 182 A HN 1.049 nan 8.150 nan 0.000 0.460 183 G N 0.183 109.016 108.800 0.055 0.000 2.332 183 G HA2 -0.068 3.898 3.960 0.010 0.000 0.216 183 G HA3 -0.068 3.898 3.960 0.010 0.000 0.216 183 G C 0.523 175.417 174.900 -0.010 0.000 1.041 183 G CA 0.356 45.463 45.100 0.011 0.000 0.836 183 G HN 0.320 nan 8.290 nan 0.000 0.530 184 K N -0.131 120.259 120.400 -0.016 0.000 2.025 184 K HA -0.021 4.305 4.320 0.010 0.000 0.207 184 K C 2.451 179.035 176.600 -0.026 0.000 1.049 184 K CA 1.772 58.046 56.287 -0.023 0.000 0.933 184 K CB -0.273 32.207 32.500 -0.033 0.000 0.714 184 K HN 0.220 nan 8.250 nan 0.000 0.438 185 T N 1.522 116.055 114.554 -0.034 0.000 2.720 185 T HA -0.096 4.260 4.350 0.010 0.000 0.268 185 T C 1.833 176.508 174.700 -0.041 0.000 1.037 185 T CA 1.167 63.246 62.100 -0.035 0.000 1.144 185 T CB -0.034 68.810 68.868 -0.040 0.000 0.864 185 T HN 0.097 nan 8.240 nan 0.000 0.444 186 M N 0.269 119.832 119.600 -0.062 0.000 2.236 186 M HA 0.191 4.678 4.480 0.010 0.000 0.266 186 M C 2.271 178.546 176.300 -0.041 0.000 1.070 186 M CA 0.875 56.132 55.300 -0.072 0.000 1.137 186 M CB -1.065 31.455 32.600 -0.134 0.000 1.378 186 M HN 0.240 nan 8.290 nan 0.000 0.426 187 L N 0.145 121.353 121.223 -0.024 0.000 2.027 187 L HA -0.203 4.143 4.340 0.010 0.000 0.206 187 L C 2.247 179.117 176.870 -0.001 0.000 1.074 187 L CA 1.161 55.998 54.840 -0.005 0.000 0.745 187 L CB -0.217 41.846 42.059 0.006 0.000 0.898 187 L HN 0.219 nan 8.230 nan 0.000 0.433 188 L N -0.939 120.283 121.223 -0.002 0.000 2.141 188 L HA -0.233 4.113 4.340 0.010 0.000 0.209 188 L C 2.538 179.412 176.870 0.007 0.000 1.094 188 L CA 1.009 55.853 54.840 0.007 0.000 0.763 188 L CB -0.391 41.672 42.059 0.008 0.000 0.908 188 L HN 0.388 nan 8.230 nan 0.000 0.437 189 Q N -0.061 119.737 119.800 -0.004 0.000 2.079 189 Q HA -0.205 4.141 4.340 0.010 0.000 0.200 189 Q C 2.169 178.168 176.000 -0.002 0.000 0.974 189 Q CA 1.273 57.072 55.803 -0.005 0.000 0.840 189 Q CB 0.023 28.749 28.738 -0.020 0.000 0.898 189 Q HN 0.418 nan 8.270 nan 0.000 0.430 190 N N 0.458 119.153 118.700 -0.009 0.000 2.142 190 N HA -0.142 4.604 4.740 0.010 0.000 0.186 190 N C 1.748 177.260 175.510 0.003 0.000 1.023 190 N CA 1.098 54.142 53.050 -0.010 0.000 0.852 190 N CB -0.068 38.409 38.487 -0.016 0.000 0.998 190 N HN 0.278 nan 8.380 nan 0.000 0.424 191 I N 1.106 121.684 120.570 0.013 0.000 2.226 191 I HA -0.226 3.950 4.170 0.010 0.000 0.245 191 I C 2.434 178.576 176.117 0.042 0.000 1.100 191 I CA 1.067 62.384 61.300 0.028 0.000 1.374 191 I CB -0.298 37.719 38.000 0.027 0.000 1.057 191 I HN 0.111 nan 8.210 nan 0.000 0.413 192 A N -0.072 122.769 122.820 0.036 0.000 1.933 192 A HA -0.285 4.041 4.320 0.010 0.000 0.218 192 A C 2.221 179.838 177.584 0.055 0.000 1.175 192 A CA 1.878 53.942 52.037 0.044 0.000 0.628 192 A CB -0.571 18.449 19.000 0.034 0.000 0.814 192 A HN 0.416 nan 8.150 nan 0.000 0.444 193 Q N -0.506 119.323 119.800 0.048 0.000 2.123 193 Q HA -0.073 4.273 4.340 0.010 0.000 0.199 193 Q C 2.248 178.310 176.000 0.102 0.000 0.966 193 Q CA 1.788 57.631 55.803 0.067 0.000 0.845 193 Q CB -0.307 28.457 28.738 0.043 0.000 0.907 193 Q HN 0.557 nan 8.270 nan 0.000 0.439 194 S N -0.975 114.766 115.700 0.068 0.000 2.406 194 S HA 0.012 4.488 4.470 0.010 0.000 0.228 194 S C 1.731 176.420 174.600 0.149 0.000 1.020 194 S CA 0.669 58.913 58.200 0.073 0.000 0.965 194 S CB -0.170 63.042 63.200 0.020 0.000 0.798 194 S HN 0.469 nan 8.310 nan 0.000 0.488 195 I N 1.404 122.059 120.570 0.143 0.000 2.252 195 I HA -0.100 4.076 4.170 0.010 0.000 0.245 195 I C 2.625 178.839 176.117 0.162 0.000 1.102 195 I CA 1.126 62.536 61.300 0.183 0.000 1.385 195 I CB -0.360 37.713 38.000 0.122 0.000 1.064 195 I HN 0.349 nan 8.210 nan 0.000 0.414 196 A N -0.559 122.335 122.820 0.123 0.000 2.066 196 A HA -0.213 4.113 4.320 0.010 0.000 0.218 196 A C 2.148 179.783 177.584 0.085 0.000 1.157 196 A CA 0.956 53.046 52.037 0.088 0.000 0.670 196 A CB -0.682 18.358 19.000 0.066 0.000 0.804 196 A HN 0.478 nan 8.150 nan 0.000 0.453 197 Y N 1.724 122.024 120.300 -0.001 0.000 2.184 197 Y HA -0.148 4.408 4.550 0.010 0.000 0.290 197 Y C 1.549 177.411 175.900 -0.063 0.000 1.129 197 Y CA 2.107 60.191 58.100 -0.026 0.000 1.144 197 Y CB 0.070 38.516 38.460 -0.022 0.000 0.995 197 Y HN 0.575 nan 8.280 nan 0.000 0.513 198 N N -3.125 115.627 118.700 0.087 0.000 2.184 198 N HA 0.081 4.827 4.740 0.010 0.000 0.234 198 N C -1.079 174.185 175.510 -0.411 0.000 1.282 198 N CA -0.092 52.877 53.050 -0.136 0.000 0.877 198 N CB -0.006 38.413 38.487 -0.114 0.000 1.184 198 N HN 0.113 nan 8.380 nan 0.000 0.510 199 H N 0.176 119.279 119.070 0.055 0.000 2.439 199 H HA 0.295 4.858 4.556 0.010 0.000 0.228 199 H C -2.187 173.151 175.328 0.018 0.000 1.423 199 H CA -1.220 54.848 56.048 0.033 0.000 1.386 199 H CB 1.547 31.330 29.762 0.035 0.000 1.641 199 H HN 0.170 nan 8.280 nan 0.000 0.508 200 P HA -0.066 nan 4.420 nan 0.000 0.236 200 P C 1.380 178.700 177.300 0.034 0.000 1.177 200 P CA 0.632 63.754 63.100 0.037 0.000 0.773 200 P CB 0.436 32.133 31.700 -0.005 0.000 0.878 201 D N -1.102 119.333 120.400 0.057 0.000 2.224 201 D HA -0.080 4.566 4.640 0.010 0.000 0.205 201 D C 0.106 176.426 176.300 0.034 0.000 0.965 201 D CA 0.350 54.374 54.000 0.040 0.000 0.852 201 D CB -0.787 40.045 40.800 0.053 0.000 0.947 201 D HN 0.090 nan 8.370 nan 0.000 0.494 202 C N 1.220 120.549 119.300 0.048 0.000 2.466 202 C HA 0.440 4.906 4.460 0.010 0.000 0.379 202 C C 0.532 175.537 174.990 0.025 0.000 1.251 202 C CA -0.973 58.063 59.018 0.029 0.000 2.263 202 C CB 1.503 29.252 27.740 0.015 0.000 2.511 202 C HN 0.059 nan 8.230 nan 0.000 0.573 203 V N 4.268 124.195 119.914 0.022 0.000 2.408 203 V HA 0.234 4.360 4.120 0.010 0.000 0.267 203 V C -0.029 176.086 176.094 0.034 0.000 1.047 203 V CA -0.136 62.180 62.300 0.027 0.000 0.937 203 V CB 0.794 32.641 31.823 0.039 0.000 0.999 203 V HN 0.631 nan 8.190 nan 0.000 0.472 204 L N 7.350 128.596 121.223 0.038 0.000 2.272 204 L HA 0.668 5.014 4.340 0.010 0.000 0.289 204 L C -0.323 176.579 176.870 0.053 0.000 1.032 204 L CA 0.132 54.998 54.840 0.044 0.000 0.810 204 L CB 1.157 43.242 42.059 0.045 0.000 1.205 204 L HN 0.641 nan 8.230 nan 0.000 0.422 205 M N 5.609 125.246 119.600 0.062 0.000 2.197 205 M HA 0.445 4.931 4.480 0.010 0.000 0.301 205 M C -1.170 175.179 176.300 0.082 0.000 0.987 205 M CA -0.669 54.678 55.300 0.079 0.000 0.921 205 M CB 2.174 34.834 32.600 0.099 0.000 1.569 205 M HN 0.217 nan 8.290 nan 0.000 0.431 206 V N 4.597 124.556 119.914 0.075 0.000 2.275 206 V HA 0.331 4.457 4.120 0.010 0.000 0.272 206 V C -0.636 175.505 176.094 0.078 0.000 1.028 206 V CA -0.653 61.689 62.300 0.070 0.000 0.810 206 V CB 1.068 32.919 31.823 0.048 0.000 1.043 206 V HN 0.646 nan 8.190 nan 0.000 0.453 207 L N 7.195 128.479 121.223 0.103 0.000 2.292 207 L HA 0.663 5.009 4.340 0.010 0.000 0.284 207 L C -0.594 176.315 176.870 0.064 0.000 1.065 207 L CA 0.316 55.221 54.840 0.107 0.000 0.806 207 L CB 0.958 43.118 42.059 0.168 0.000 1.175 207 L HN 0.498 nan 8.230 nan 0.000 0.431 208 L N 5.859 127.110 121.223 0.047 0.000 2.381 208 L HA 0.494 4.840 4.340 0.010 0.000 0.268 208 L C 0.008 176.891 176.870 0.021 0.000 0.997 208 L CA -0.768 54.085 54.840 0.021 0.000 0.818 208 L CB 1.732 43.805 42.059 0.024 0.000 1.310 208 L HN 0.531 nan 8.230 nan 0.000 0.416 209 I N -0.102 120.454 120.570 -0.023 0.000 5.197 209 I HA 0.080 4.256 4.170 0.010 0.000 0.229 209 I C 0.760 176.851 176.117 -0.044 0.000 0.946 209 I CA 0.360 61.629 61.300 -0.052 0.000 1.629 209 I CB -0.141 37.742 38.000 -0.196 0.000 1.444 209 I HN 0.639 nan 8.210 nan 0.000 0.457 210 D N 2.423 122.710 120.400 -0.188 0.000 2.982 210 D HA 0.076 4.722 4.640 0.010 0.000 0.238 210 D C 0.104 176.464 176.300 0.100 0.000 1.168 210 D CA 0.209 54.164 54.000 -0.074 0.000 0.947 210 D CB -0.004 40.688 40.800 -0.180 0.000 1.147 210 D HN 0.238 nan 8.370 nan 0.000 0.450 211 E N 0.398 120.677 120.200 0.132 0.000 2.319 211 E HA 0.175 4.531 4.350 0.010 0.000 0.268 211 E C -0.140 176.607 176.600 0.245 0.000 1.050 211 E CA -0.527 55.953 56.400 0.132 0.000 0.878 211 E CB 0.818 30.560 29.700 0.070 0.000 1.066 211 E HN 0.037 nan 8.360 nan 0.000 0.406 212 R N 4.310 124.948 120.500 0.230 0.000 2.438 212 R HA 0.151 4.497 4.340 0.010 0.000 0.287 212 R C -1.735 174.634 176.300 0.115 0.000 1.077 212 R CA -1.407 54.872 56.100 0.298 0.000 1.034 212 R CB 0.255 30.697 30.300 0.235 0.000 0.993 212 R HN 0.484 nan 8.270 nan 0.000 0.459 213 P HA -0.276 nan 4.420 nan 0.000 0.216 213 P C 0.980 178.281 177.300 0.003 0.000 1.154 213 P CA 1.373 64.461 63.100 -0.020 0.000 0.865 213 P CB 0.154 31.813 31.700 -0.067 0.000 0.789 214 E N 0.235 120.449 120.200 0.022 0.000 2.204 214 E HA -0.216 4.140 4.350 0.010 0.000 0.194 214 E C 1.674 178.281 176.600 0.013 0.000 0.989 214 E CA 1.328 57.737 56.400 0.015 0.000 0.824 214 E CB -0.754 28.958 29.700 0.020 0.000 0.756 214 E HN 0.227 nan 8.360 nan 0.000 0.477 215 E N 0.679 120.892 120.200 0.023 0.000 2.285 215 E HA -0.021 4.335 4.350 0.010 0.000 0.194 215 E C 2.007 178.613 176.600 0.010 0.000 0.997 215 E CA 0.517 56.926 56.400 0.016 0.000 0.845 215 E CB 0.209 29.923 29.700 0.024 0.000 0.782 215 E HN 0.133 nan 8.360 nan 0.000 0.491 216 V N 0.330 120.251 119.914 0.011 0.000 2.255 216 V HA -0.245 3.881 4.120 0.010 0.000 0.243 216 V C 2.471 178.563 176.094 -0.003 0.000 1.038 216 V CA 2.156 64.459 62.300 0.004 0.000 1.008 216 V CB -1.129 30.694 31.823 -0.001 0.000 0.645 216 V HN 0.503 nan 8.190 nan 0.000 0.449 217 T N -0.186 114.363 114.554 -0.007 0.000 2.833 217 T HA -0.239 4.117 4.350 0.010 0.000 0.269 217 T C 1.724 176.420 174.700 -0.008 0.000 1.054 217 T CA 1.695 63.788 62.100 -0.010 0.000 1.135 217 T CB -0.378 68.482 68.868 -0.013 0.000 0.869 217 T HN 0.604 nan 8.240 nan 0.000 0.466 218 E N 1.223 121.420 120.200 -0.006 0.000 2.077 218 E HA -0.150 4.206 4.350 0.010 0.000 0.193 218 E C 2.132 178.728 176.600 -0.005 0.000 0.989 218 E CA 1.239 57.635 56.400 -0.006 0.000 0.800 218 E CB -0.564 29.132 29.700 -0.007 0.000 0.746 218 E HN 0.481 nan 8.360 nan 0.000 0.452 219 M N 0.286 119.884 119.600 -0.003 0.000 2.254 219 M HA -0.021 4.465 4.480 0.010 0.000 0.265 219 M C 1.906 178.207 176.300 0.001 0.000 1.066 219 M CA 1.555 56.855 55.300 -0.000 0.000 1.123 219 M CB 0.070 32.673 32.600 0.004 0.000 1.388 219 M HN 0.134 nan 8.290 nan 0.000 0.425 220 Q N -0.831 118.967 119.800 -0.002 0.000 2.437 220 Q HA -0.108 4.238 4.340 0.010 0.000 0.210 220 Q C 1.728 177.726 176.000 -0.004 0.000 0.972 220 Q CA 0.957 56.757 55.803 -0.004 0.000 0.903 220 Q CB 0.116 28.848 28.738 -0.011 0.000 0.967 220 Q HN 0.548 nan 8.270 nan 0.000 0.486 221 R N -1.028 119.470 120.500 -0.003 0.000 2.164 221 R HA 0.125 4.471 4.340 0.010 0.000 0.198 221 R C 1.738 178.039 176.300 0.001 0.000 1.028 221 R CA 0.005 56.104 56.100 -0.002 0.000 1.083 221 R CB 0.261 30.558 30.300 -0.004 0.000 1.026 221 R HN 0.104 nan 8.270 nan 0.000 0.514 222 L N 1.206 122.430 121.223 0.002 0.000 2.395 222 L HA 0.116 4.463 4.340 0.010 0.000 0.218 222 L C 0.381 177.258 176.870 0.011 0.000 1.130 222 L CA 0.960 55.803 54.840 0.005 0.000 0.826 222 L CB 0.014 42.072 42.059 -0.001 0.000 0.941 222 L HN -0.069 nan 8.230 nan 0.000 0.451 223 V N 0.495 120.416 119.914 0.012 0.000 2.472 223 V HA 0.233 4.359 4.120 0.010 0.000 0.290 223 V C 0.405 176.510 176.094 0.018 0.000 1.037 223 V CA -0.824 61.487 62.300 0.019 0.000 0.908 223 V CB 2.213 34.047 31.823 0.019 0.000 0.985 223 V HN 0.097 nan 8.190 nan 0.000 0.454 224 K N 3.102 123.517 120.400 0.024 0.000 2.334 224 K HA 0.643 4.969 4.320 0.010 0.000 0.265 224 K C 0.323 176.936 176.600 0.022 0.000 1.039 224 K CA 0.450 56.748 56.287 0.019 0.000 0.920 224 K CB 0.805 33.316 32.500 0.019 0.000 1.160 224 K HN 0.987 nan 8.250 nan 0.000 0.451 225 G N 3.079 111.890 108.800 0.018 0.000 2.294 225 G HA2 -0.037 3.929 3.960 0.010 0.000 0.061 225 G HA3 -0.037 3.929 3.960 0.010 0.000 0.061 225 G C -1.411 173.505 174.900 0.026 0.000 0.835 225 G CA -0.496 44.618 45.100 0.023 0.000 1.182 225 G HN 0.463 nan 8.290 nan 0.000 0.449 226 E N 0.297 120.519 120.200 0.037 0.000 2.409 226 E HA 0.517 4.873 4.350 0.010 0.000 0.259 226 E C -1.383 175.242 176.600 0.042 0.000 0.932 226 E CA -0.414 56.011 56.400 0.041 0.000 0.809 226 E CB 1.910 31.651 29.700 0.069 0.000 1.341 226 E HN 0.266 nan 8.360 nan 0.000 0.405 227 V N 4.888 124.814 119.914 0.020 0.000 2.334 227 V HA 0.279 4.406 4.120 0.010 0.000 0.267 227 V C -0.121 175.976 176.094 0.004 0.000 1.040 227 V CA -0.569 61.743 62.300 0.020 0.000 0.866 227 V CB 1.072 32.901 31.823 0.010 0.000 1.019 227 V HN 0.398 nan 8.190 nan 0.000 0.468 228 V N 4.312 124.246 119.914 0.034 0.000 2.448 228 V HA 0.936 5.062 4.120 0.010 0.000 0.295 228 V C 0.262 176.388 176.094 0.052 0.000 1.025 228 V CA -0.242 62.075 62.300 0.028 0.000 0.859 228 V CB 1.418 33.307 31.823 0.111 0.000 0.988 228 V HN 0.977 nan 8.190 nan 0.000 0.431 229 A N 3.699 126.537 122.820 0.029 0.000 2.594 229 A HA 0.990 5.317 4.320 0.010 0.000 0.291 229 A C -0.356 177.250 177.584 0.037 0.000 1.105 229 A CA -0.239 51.822 52.037 0.040 0.000 0.694 229 A CB 2.169 21.185 19.000 0.027 0.000 1.291 229 A HN 1.029 nan 8.150 nan 0.000 0.410 230 S N -0.572 115.168 115.700 0.067 0.000 2.751 230 S HA 0.937 5.413 4.470 0.010 0.000 0.310 230 S C -0.135 174.519 174.600 0.090 0.000 1.128 230 S CA 0.065 58.303 58.200 0.063 0.000 0.931 230 S CB 1.494 64.758 63.200 0.107 0.000 1.177 230 S HN 1.782 nan 8.310 nan 0.000 0.530 231 T N -1.614 112.973 114.554 0.056 0.000 2.887 231 T HA 0.552 4.908 4.350 0.010 0.000 0.292 231 T C 0.526 175.297 174.700 0.118 0.000 1.087 231 T CA -0.859 61.261 62.100 0.033 0.000 1.009 231 T CB 0.677 69.438 68.868 -0.179 0.000 1.203 231 T HN 0.780 nan 8.240 nan 0.000 0.518 232 F N -0.147 119.865 119.950 0.103 0.000 2.641 232 F HA 0.161 4.693 4.527 0.009 0.000 0.298 232 F C 1.119 176.949 175.800 0.050 0.000 1.146 232 F CA 0.115 58.175 58.000 0.101 0.000 1.464 232 F CB -0.953 38.074 39.000 0.046 0.000 1.101 232 F HN 0.350 nan 8.300 nan 0.000 0.585 233 D N 0.642 120.802 120.400 -0.401 0.000 2.149 233 D HA -0.081 4.565 4.640 0.010 0.000 0.201 233 D C 0.536 176.750 176.300 -0.143 0.000 0.972 233 D CA 0.809 54.642 54.000 -0.279 0.000 0.835 233 D CB -0.290 40.309 40.800 -0.335 0.000 0.966 233 D HN 0.489 nan 8.370 nan 0.000 0.476 234 E N 1.099 121.206 120.200 -0.155 0.000 2.349 234 E HA 0.238 4.594 4.350 0.010 0.000 0.265 234 E C -2.225 174.246 176.600 -0.214 0.000 1.064 234 E CA -1.677 54.607 56.400 -0.193 0.000 0.886 234 E CB 0.810 30.356 29.700 -0.258 0.000 1.036 234 E HN -0.024 nan 8.360 nan 0.000 0.413 235 P HA -0.056 nan 4.420 nan 0.000 0.271 235 P C -0.247 176.934 177.300 -0.198 0.000 1.244 235 P CA 0.047 63.068 63.100 -0.132 0.000 0.793 235 P CB 0.568 32.209 31.700 -0.098 0.000 0.984 236 A N 0.925 123.731 122.820 -0.023 0.000 2.015 236 A HA -0.135 4.191 4.320 0.010 0.000 0.219 236 A C 2.062 179.634 177.584 -0.020 0.000 1.163 236 A CA 1.917 54.014 52.037 0.100 0.000 0.646 236 A CB -1.647 17.407 19.000 0.090 0.000 0.806 236 A HN 0.603 nan 8.150 nan 0.000 0.448 237 S N -0.260 115.399 115.700 -0.068 0.000 2.453 237 S HA -0.146 4.330 4.470 0.010 0.000 0.231 237 S C 1.905 176.435 174.600 -0.117 0.000 1.005 237 S CA 1.172 59.323 58.200 -0.082 0.000 0.949 237 S CB -0.282 62.887 63.200 -0.052 0.000 0.774 237 S HN 0.552 nan 8.310 nan 0.000 0.510 238 R N 1.241 121.635 120.500 -0.177 0.000 2.062 238 R HA -0.040 4.306 4.340 0.010 0.000 0.229 238 R C 2.271 178.459 176.300 -0.188 0.000 1.128 238 R CA 1.729 57.710 56.100 -0.199 0.000 0.960 238 R CB -0.848 29.291 30.300 -0.268 0.000 0.855 238 R HN 0.519 nan 8.270 nan 0.000 0.432 239 H N -0.336 118.671 119.070 -0.106 0.000 2.390 239 H HA -0.126 4.436 4.556 0.010 0.000 0.298 239 H C 2.061 177.261 175.328 -0.213 0.000 1.106 239 H CA 1.861 57.825 56.048 -0.139 0.000 1.297 239 H CB -0.383 29.286 29.762 -0.154 0.000 1.375 239 H HN 0.108 nan 8.280 nan 0.000 0.509 240 V N 1.016 120.821 119.914 -0.182 0.000 2.307 240 V HA -0.250 3.876 4.120 0.010 0.000 0.245 240 V C 2.723 178.747 176.094 -0.116 0.000 1.045 240 V CA 1.964 64.064 62.300 -0.333 0.000 1.024 240 V CB -0.582 30.996 31.823 -0.408 0.000 0.651 240 V HN 0.391 nan 8.190 nan 0.000 0.449 241 Q N -0.179 119.579 119.800 -0.069 0.000 2.096 241 Q HA -0.203 4.143 4.340 0.010 0.000 0.204 241 Q C 2.231 178.240 176.000 0.014 0.000 0.982 241 Q CA 2.353 58.144 55.803 -0.019 0.000 0.850 241 Q CB -0.105 28.620 28.738 -0.021 0.000 0.901 241 Q HN 0.540 nan 8.270 nan 0.000 0.422 242 V N 0.949 120.884 119.914 0.034 0.000 2.343 242 V HA -0.269 3.857 4.120 0.010 0.000 0.247 242 V C 2.380 178.542 176.094 0.112 0.000 1.051 242 V CA 1.823 64.190 62.300 0.111 0.000 1.036 242 V CB -1.125 30.760 31.823 0.103 0.000 0.654 242 V HN 0.501 nan 8.190 nan 0.000 0.451 243 A N -0.317 122.540 122.820 0.061 0.000 1.898 243 A HA -0.203 4.123 4.320 0.010 0.000 0.216 243 A C 2.158 179.884 177.584 0.237 0.000 1.181 243 A CA 1.754 53.854 52.037 0.105 0.000 0.620 243 A CB -0.513 18.416 19.000 -0.118 0.000 0.819 243 A HN 0.506 nan 8.150 nan 0.000 0.442 244 E N -1.242 119.053 120.200 0.159 0.000 2.118 244 E HA -0.199 4.157 4.350 0.010 0.000 0.195 244 E C 1.887 178.520 176.600 0.056 0.000 0.992 244 E CA 1.563 58.052 56.400 0.148 0.000 0.804 244 E CB -0.228 29.534 29.700 0.104 0.000 0.741 244 E HN 0.505 nan 8.360 nan 0.000 0.458 245 M N -0.928 118.648 119.600 -0.040 0.000 2.200 245 M HA -0.074 4.413 4.480 0.010 0.000 0.265 245 M C 1.889 178.080 176.300 -0.181 0.000 1.066 245 M CA 0.916 56.065 55.300 -0.252 0.000 1.127 245 M CB -0.012 32.218 32.600 -0.617 0.000 1.379 245 M HN 0.008 nan 8.290 nan 0.000 0.420 246 V N -0.478 119.448 119.914 0.020 0.000 2.307 246 V HA -0.225 3.901 4.120 0.010 0.000 0.245 246 V C 2.233 178.391 176.094 0.107 0.000 1.045 246 V CA 1.609 63.990 62.300 0.135 0.000 1.024 246 V CB -0.632 31.342 31.823 0.252 0.000 0.651 246 V HN 0.426 nan 8.190 nan 0.000 0.449 247 I N -0.122 120.536 120.570 0.147 0.000 2.252 247 I HA -0.153 4.023 4.170 0.010 0.000 0.245 247 I C 2.450 178.561 176.117 -0.010 0.000 1.102 247 I CA 1.615 62.924 61.300 0.015 0.000 1.385 247 I CB -0.338 37.664 38.000 0.004 0.000 1.064 247 I HN 0.250 nan 8.210 nan 0.000 0.414 248 E N 0.396 120.607 120.200 0.019 0.000 2.106 248 E HA -0.251 4.106 4.350 0.010 0.000 0.192 248 E C 2.130 178.730 176.600 0.000 0.000 0.984 248 E CA 0.819 57.229 56.400 0.017 0.000 0.806 248 E CB -0.310 29.402 29.700 0.019 0.000 0.750 248 E HN 0.501 nan 8.360 nan 0.000 0.458 249 K N 0.533 120.923 120.400 -0.017 0.000 2.097 249 K HA -0.041 4.285 4.320 0.010 0.000 0.205 249 K C 2.000 178.606 176.600 0.010 0.000 1.050 249 K CA 0.951 57.231 56.287 -0.011 0.000 0.938 249 K CB 0.052 32.554 32.500 0.004 0.000 0.718 249 K HN 0.027 nan 8.250 nan 0.000 0.442 250 A N 1.754 124.580 122.820 0.010 0.000 1.897 250 A HA -0.113 4.213 4.320 0.010 0.000 0.215 250 A C 1.861 179.440 177.584 -0.008 0.000 1.181 250 A CA 1.166 53.204 52.037 0.002 0.000 0.620 250 A CB -0.237 18.748 19.000 -0.024 0.000 0.821 250 A HN 0.184 nan 8.150 nan 0.000 0.443 251 K N -0.544 119.846 120.400 -0.016 0.000 2.152 251 K HA -0.144 4.182 4.320 0.010 0.000 0.206 251 K C 2.054 178.680 176.600 0.043 0.000 1.048 251 K CA 1.493 57.781 56.287 0.002 0.000 0.933 251 K CB -0.175 32.334 32.500 0.015 0.000 0.721 251 K HN 0.282 nan 8.250 nan 0.000 0.447 252 R N 0.678 121.196 120.500 0.031 0.000 2.153 252 R HA 0.114 4.460 4.340 0.010 0.000 0.218 252 R C 2.141 178.446 176.300 0.008 0.000 1.072 252 R CA 0.509 56.624 56.100 0.025 0.000 0.990 252 R CB -0.033 30.254 30.300 -0.022 0.000 0.889 252 R HN 0.104 nan 8.270 nan 0.000 0.452 253 L N -0.905 120.323 121.223 0.009 0.000 2.307 253 L HA 0.017 4.363 4.340 0.010 0.000 0.211 253 L C 1.683 178.603 176.870 0.083 0.000 1.099 253 L CA 0.275 55.127 54.840 0.020 0.000 0.816 253 L CB 0.043 42.132 42.059 0.050 0.000 0.952 253 L HN -0.028 nan 8.230 nan 0.000 0.455 254 V N 0.083 120.038 119.914 0.068 0.000 2.809 254 V HA -0.183 3.943 4.120 0.010 0.000 0.256 254 V C 2.238 178.387 176.094 0.093 0.000 1.080 254 V CA 1.356 63.695 62.300 0.065 0.000 1.102 254 V CB -0.542 31.298 31.823 0.028 0.000 0.705 254 V HN 0.494 nan 8.190 nan 0.000 0.475 255 E N -0.355 119.923 120.200 0.131 0.000 2.110 255 E HA -0.196 4.161 4.350 0.010 0.000 0.193 255 E C 1.604 178.299 176.600 0.158 0.000 0.988 255 E CA 1.187 57.675 56.400 0.146 0.000 0.804 255 E CB -0.291 29.520 29.700 0.185 0.000 0.745 255 E HN 0.731 nan 8.360 nan 0.000 0.458 256 H N 0.852 119.945 119.070 0.039 0.000 2.572 256 H HA 0.128 4.690 4.556 0.010 0.000 0.278 256 H C -0.021 175.332 175.328 0.042 0.000 1.050 256 H CA 0.094 56.168 56.048 0.044 0.000 1.168 256 H CB 0.049 29.848 29.762 0.063 0.000 1.316 256 H HN 0.088 nan 8.280 nan 0.000 0.610 257 K N 0.583 121.060 120.400 0.128 0.000 3.192 257 K HA -0.160 4.167 4.320 0.010 0.000 0.278 257 K C -0.410 176.236 176.600 0.076 0.000 1.164 257 K CA 0.473 56.806 56.287 0.077 0.000 0.816 257 K CB -0.907 31.623 32.500 0.051 0.000 1.256 257 K HN 0.335 nan 8.250 nan 0.000 0.497 258 K N 1.285 121.739 120.400 0.091 0.000 2.156 258 K HA 0.173 4.499 4.320 0.010 0.000 0.271 258 K C -0.387 176.240 176.600 0.045 0.000 0.995 258 K CA -0.824 55.504 56.287 0.069 0.000 0.890 258 K CB 0.895 33.444 32.500 0.083 0.000 1.073 258 K HN -0.000 nan 8.250 nan 0.000 0.454 259 D N 2.240 122.657 120.400 0.029 0.000 2.317 259 D HA 0.132 4.778 4.640 0.010 0.000 0.252 259 D C -0.651 175.655 176.300 0.010 0.000 1.174 259 D CA -0.039 53.968 54.000 0.011 0.000 0.866 259 D CB 1.176 41.974 40.800 -0.003 0.000 1.127 259 D HN 0.006 nan 8.370 nan 0.000 0.467 260 V N 4.157 124.074 119.914 0.005 0.000 2.487 260 V HA 0.424 4.550 4.120 0.010 0.000 0.298 260 V C 0.288 176.380 176.094 -0.004 0.000 1.028 260 V CA -0.777 61.529 62.300 0.009 0.000 0.860 260 V CB 1.710 33.542 31.823 0.016 0.000 0.991 260 V HN 0.332 nan 8.190 nan 0.000 0.427 261 I N 5.661 126.234 120.570 0.005 0.000 2.378 261 I HA 0.526 4.702 4.170 0.010 0.000 0.291 261 I C -0.594 175.539 176.117 0.028 0.000 0.992 261 I CA -0.412 60.891 61.300 0.004 0.000 1.154 261 I CB 1.791 39.792 38.000 0.001 0.000 1.315 261 I HN 0.394 nan 8.210 nan 0.000 0.448 262 I N 6.895 127.485 120.570 0.033 0.000 2.362 262 I HA 0.348 4.524 4.170 0.010 0.000 0.289 262 I C -0.587 175.586 176.117 0.093 0.000 0.994 262 I CA -0.525 60.818 61.300 0.072 0.000 1.158 262 I CB 1.565 39.609 38.000 0.075 0.000 1.315 262 I HN 0.347 nan 8.210 nan 0.000 0.451 263 L N 7.348 128.628 121.223 0.094 0.000 2.297 263 L HA 0.401 4.747 4.340 0.010 0.000 0.277 263 L C -0.634 176.294 176.870 0.097 0.000 1.040 263 L CA -0.568 54.324 54.840 0.086 0.000 0.867 263 L CB 1.162 43.257 42.059 0.059 0.000 1.244 263 L HN 0.422 nan 8.230 nan 0.000 0.433 264 L N 2.903 124.197 121.223 0.117 0.000 2.289 264 L HA 0.470 4.816 4.340 0.010 0.000 0.285 264 L C -0.331 176.553 176.870 0.024 0.000 1.049 264 L CA 0.165 55.063 54.840 0.097 0.000 0.804 264 L CB 1.308 43.466 42.059 0.164 0.000 1.195 264 L HN 0.315 nan 8.230 nan 0.000 0.428 265 D N 3.145 123.543 120.400 -0.004 0.000 2.274 265 D HA 0.342 4.989 4.640 0.010 0.000 0.239 265 D C -0.674 175.578 176.300 -0.081 0.000 1.104 265 D CA 0.363 54.340 54.000 -0.038 0.000 0.840 265 D CB 0.909 41.693 40.800 -0.026 0.000 1.100 265 D HN 0.668 nan 8.370 nan 0.000 0.477 266 S N 2.589 118.222 115.700 -0.112 0.000 3.551 266 S HA -0.225 4.252 4.470 0.010 0.000 0.547 266 S C 1.066 175.541 174.600 -0.209 0.000 0.699 266 S CA -0.012 58.093 58.200 -0.158 0.000 1.399 266 S CB -1.107 62.007 63.200 -0.144 0.000 0.922 266 S HN 0.649 nan 8.310 nan 0.000 0.818 267 I N 3.096 123.498 120.570 -0.280 0.000 2.546 267 I HA -0.073 4.103 4.170 0.010 0.000 0.255 267 I C 2.302 178.183 176.117 -0.394 0.000 1.163 267 I CA 2.383 63.447 61.300 -0.393 0.000 1.457 267 I CB -0.253 37.369 38.000 -0.631 0.000 1.092 267 I HN 0.804 nan 8.210 nan 0.000 0.434 268 T N -0.388 113.969 114.554 -0.327 0.000 2.821 268 T HA -0.131 4.225 4.350 0.010 0.000 0.267 268 T C 2.132 176.735 174.700 -0.162 0.000 1.046 268 T CA 1.096 63.058 62.100 -0.230 0.000 1.139 268 T CB -0.201 68.566 68.868 -0.169 0.000 0.871 268 T HN 0.250 nan 8.240 nan 0.000 0.454 269 R N 0.347 120.739 120.500 -0.179 0.000 2.189 269 R HA 0.127 4.473 4.340 0.010 0.000 0.218 269 R C 2.252 178.419 176.300 -0.222 0.000 1.074 269 R CA 0.505 56.490 56.100 -0.191 0.000 0.991 269 R CB -0.901 29.274 30.300 -0.209 0.000 0.883 269 R HN 0.398 nan 8.270 nan 0.000 0.457 270 L N 0.525 121.622 121.223 -0.211 0.000 2.109 270 L HA 0.072 4.418 4.340 0.010 0.000 0.207 270 L C 2.074 178.931 176.870 -0.020 0.000 1.086 270 L CA 1.688 56.417 54.840 -0.185 0.000 0.760 270 L CB -0.618 41.287 42.059 -0.256 0.000 0.910 270 L HN 0.062 nan 8.230 nan 0.000 0.437 271 A N -0.623 122.187 122.820 -0.017 0.000 1.969 271 A HA -0.151 4.175 4.320 0.010 0.000 0.218 271 A C 2.419 180.062 177.584 0.098 0.000 1.169 271 A CA 1.301 53.400 52.037 0.104 0.000 0.635 271 A CB -0.487 18.535 19.000 0.037 0.000 0.810 271 A HN 0.458 nan 8.150 nan 0.000 0.445 272 R N -0.663 119.840 120.500 0.005 0.000 2.115 272 R HA -0.040 4.306 4.340 0.010 0.000 0.230 272 R C 2.417 178.719 176.300 0.003 0.000 1.111 272 R CA 1.049 57.148 56.100 -0.001 0.000 0.976 272 R CB -0.335 29.935 30.300 -0.049 0.000 0.870 272 R HN 0.517 nan 8.270 nan 0.000 0.445 273 A N 0.101 122.893 122.820 -0.048 0.000 1.930 273 A HA -0.157 4.169 4.320 0.010 0.000 0.217 273 A C 1.684 179.217 177.584 -0.084 0.000 1.175 273 A CA 1.060 53.049 52.037 -0.080 0.000 0.627 273 A CB -0.496 18.406 19.000 -0.162 0.000 0.815 273 A HN 0.267 nan 8.150 nan 0.000 0.443 274 Y N 0.045 120.352 120.300 0.011 0.000 2.163 274 Y HA -0.178 4.378 4.550 0.009 0.000 0.288 274 Y C 2.393 178.313 175.900 0.033 0.000 1.136 274 Y CA 1.433 59.548 58.100 0.024 0.000 1.147 274 Y CB -0.625 37.850 38.460 0.025 0.000 0.987 274 Y HN 0.470 nan 8.280 nan 0.000 0.509 275 N N -0.267 118.548 118.700 0.192 0.000 2.132 275 N HA -0.230 4.516 4.740 0.010 0.000 0.191 275 N C 1.599 177.160 175.510 0.085 0.000 1.015 275 N CA 2.021 55.143 53.050 0.121 0.000 0.864 275 N CB -0.045 38.497 38.487 0.091 0.000 1.006 275 N HN 0.489 nan 8.380 nan 0.000 0.430 276 T N -2.397 112.197 114.554 0.067 0.000 2.904 276 T HA -0.014 4.342 4.350 0.010 0.000 0.267 276 T C 1.783 176.511 174.700 0.047 0.000 1.059 276 T CA 0.670 62.799 62.100 0.048 0.000 1.137 276 T CB -0.108 68.783 68.868 0.037 0.000 0.879 276 T HN 0.057 nan 8.240 nan 0.000 0.467 277 V N 0.847 120.794 119.914 0.055 0.000 3.644 277 V HA 0.345 4.471 4.120 0.010 0.000 0.267 277 V C 0.687 176.828 176.094 0.078 0.000 1.277 277 V CA -0.104 62.227 62.300 0.051 0.000 1.096 277 V CB 0.315 32.152 31.823 0.023 0.000 0.828 277 V HN 0.347 nan 8.190 nan 0.000 0.446 278 V N 4.504 124.481 119.914 0.105 0.000 2.521 278 V HA 0.227 4.353 4.120 0.010 0.000 0.286 278 V C -1.801 174.339 176.094 0.076 0.000 1.034 278 V CA -1.102 61.264 62.300 0.109 0.000 1.045 278 V CB 1.012 32.913 31.823 0.130 0.000 0.974 278 V HN 0.475 nan 8.190 nan 0.000 0.480 279 P HA 0.387 nan 4.420 nan 0.000 0.274 279 P C 0.062 177.390 177.300 0.046 0.000 1.291 279 P CA 0.521 63.651 63.100 0.050 0.000 0.815 279 P CB 0.427 32.154 31.700 0.046 0.000 0.897 285 L N 2.022 123.255 121.223 0.016 0.000 2.350 285 L HA 0.757 5.103 4.340 0.010 0.000 0.275 285 L C 0.053 176.933 176.870 0.016 0.000 1.099 285 L CA 1.332 56.183 54.840 0.018 0.000 0.808 285 L CB 1.010 43.080 42.059 0.019 0.000 1.149 285 L HN 0.475 nan 8.230 nan 0.000 0.442 286 T N 0.424 114.989 114.554 0.019 0.000 3.295 286 T HA 0.491 4.847 4.350 0.010 0.000 0.331 286 T C 0.506 175.218 174.700 0.021 0.000 1.142 286 T CA 0.288 62.398 62.100 0.017 0.000 1.078 286 T CB 1.013 69.889 68.868 0.015 0.000 1.150 286 T HN 0.971 nan 8.240 nan 0.000 0.465 287 G N 2.327 111.138 108.800 0.019 0.000 2.166 287 G HA2 0.023 3.989 3.960 0.010 0.000 0.260 287 G HA3 0.023 3.989 3.960 0.010 0.000 0.260 287 G C 1.402 176.316 174.900 0.023 0.000 0.986 287 G CA 1.289 46.402 45.100 0.021 0.000 0.683 287 G HN 2.311 nan 8.290 nan 0.000 0.527 288 G N -2.756 106.057 108.800 0.023 0.000 2.259 288 G HA2 0.082 4.048 3.960 0.010 0.000 0.217 288 G HA3 0.082 4.048 3.960 0.010 0.000 0.217 288 G C 1.000 175.919 174.900 0.031 0.000 1.001 288 G CA 1.192 46.306 45.100 0.024 0.000 0.627 288 G HN 2.235 nan 8.290 nan 0.000 0.501 289 V N -1.241 118.695 119.914 0.035 0.000 2.837 289 V HA 0.792 4.918 4.120 0.010 0.000 0.310 289 V C 0.005 176.124 176.094 0.041 0.000 1.059 289 V CA -0.768 61.558 62.300 0.044 0.000 1.004 289 V CB 2.021 33.876 31.823 0.053 0.000 1.045 289 V HN 0.227 nan 8.190 nan 0.000 0.465 290 D N 1.092 121.521 120.400 0.048 0.000 2.217 290 D HA 0.575 5.221 4.640 0.010 0.000 0.248 290 D C 0.948 177.273 176.300 0.041 0.000 1.008 290 D CA 0.141 54.167 54.000 0.043 0.000 0.914 290 D CB 2.473 43.303 40.800 0.049 0.000 1.182 290 D HN 0.779 nan 8.370 nan 0.000 0.451 291 A N 3.156 125.994 122.820 0.029 0.000 1.933 291 A HA -0.191 4.135 4.320 0.010 0.000 0.218 291 A C 1.447 179.045 177.584 0.024 0.000 1.175 291 A CA 1.333 53.382 52.037 0.019 0.000 0.628 291 A CB -0.170 18.834 19.000 0.006 0.000 0.814 291 A HN 0.587 nan 8.150 nan 0.000 0.444 292 N N -0.526 118.196 118.700 0.037 0.000 2.280 292 N HA 0.219 4.965 4.740 0.010 0.000 0.192 292 N C 1.461 177.028 175.510 0.095 0.000 1.109 292 N CA 0.833 53.917 53.050 0.057 0.000 0.855 292 N CB -0.062 38.452 38.487 0.046 0.000 0.974 292 N HN 0.438 nan 8.380 nan 0.000 0.482 293 A N 0.681 123.550 122.820 0.082 0.000 1.930 293 A HA 0.006 4.333 4.320 0.010 0.000 0.217 293 A C 2.033 179.665 177.584 0.081 0.000 1.175 293 A CA 0.878 52.972 52.037 0.096 0.000 0.627 293 A CB -0.451 18.609 19.000 0.100 0.000 0.815 293 A HN 0.194 nan 8.150 nan 0.000 0.443 294 L N -1.182 120.090 121.223 0.081 0.000 2.492 294 L HA -0.069 4.277 4.340 0.010 0.000 0.223 294 L C 2.357 179.249 176.870 0.038 0.000 1.132 294 L CA 0.888 55.778 54.840 0.084 0.000 0.850 294 L CB -0.540 41.561 42.059 0.070 0.000 0.966 294 L HN 0.636 nan 8.230 nan 0.000 0.454 295 H N 0.605 119.638 119.070 -0.062 0.000 2.352 295 H HA -0.131 4.430 4.556 0.009 0.000 0.299 295 H C 2.073 177.330 175.328 -0.119 0.000 1.097 295 H CA 1.285 57.285 56.048 -0.081 0.000 1.311 295 H CB 0.382 30.108 29.762 -0.060 0.000 1.377 295 H HN 0.217 nan 8.280 nan 0.000 0.504 296 R N -0.118 120.098 120.500 -0.474 0.000 2.062 296 R HA -0.033 4.313 4.340 0.010 0.000 0.229 296 R C -0.527 175.448 176.300 -0.543 0.000 1.128 296 R CA 1.002 56.666 56.100 -0.726 0.000 0.960 296 R CB -1.565 28.069 30.300 -1.111 0.000 0.855 296 R HN 0.463 nan 8.270 nan 0.000 0.432 297 P HA -0.101 nan 4.420 nan 0.000 0.217 297 P C 0.961 178.490 177.300 0.382 0.000 1.150 297 P CA 1.368 64.522 63.100 0.089 0.000 0.832 297 P CB -0.051 31.800 31.700 0.251 0.000 0.787 298 K N -0.738 119.798 120.400 0.227 0.000 2.097 298 K HA -0.113 4.214 4.320 0.010 0.000 0.206 298 K C 2.368 179.042 176.600 0.123 0.000 1.049 298 K CA 0.849 57.209 56.287 0.122 0.000 0.933 298 K CB -0.209 32.214 32.500 -0.130 0.000 0.717 298 K HN -0.079 nan 8.250 nan 0.000 0.442 299 R N 0.342 120.841 120.500 -0.001 0.000 2.115 299 R HA -0.083 4.263 4.340 0.010 0.000 0.230 299 R C 2.046 178.371 176.300 0.041 0.000 1.111 299 R CA 1.140 57.210 56.100 -0.050 0.000 0.976 299 R CB -0.335 29.840 30.300 -0.209 0.000 0.870 299 R HN 0.223 nan 8.270 nan 0.000 0.445 300 F N -0.177 119.778 119.950 0.009 0.000 2.113 300 F HA -0.167 4.367 4.527 0.011 0.000 0.297 300 F C 2.037 177.944 175.800 0.179 0.000 1.103 300 F CA 1.443 59.495 58.000 0.086 0.000 1.248 300 F CB -0.516 38.565 39.000 0.136 0.000 0.999 300 F HN -0.018 nan 8.300 nan 0.000 0.475 301 F N 0.513 120.654 119.950 0.319 0.000 2.163 301 F HA 0.032 4.565 4.527 0.010 0.000 0.297 301 F C 2.326 178.162 175.800 0.060 0.000 1.094 301 F CA 1.103 59.248 58.000 0.240 0.000 1.290 301 F CB -0.600 38.680 39.000 0.466 0.000 1.017 301 F HN 0.006 nan 8.300 nan 0.000 0.483 302 G N -0.556 108.261 108.800 0.029 0.000 2.625 302 G HA2 -0.109 3.857 3.960 0.010 0.000 0.214 302 G HA3 -0.109 3.857 3.960 0.010 0.000 0.214 302 G C 1.587 176.387 174.900 -0.168 0.000 1.132 302 G CA 0.527 45.555 45.100 -0.120 0.000 0.782 302 G HN 0.498 nan 8.290 nan 0.000 0.538 303 A N 0.471 123.176 122.820 -0.191 0.000 2.067 303 A HA 0.536 4.862 4.320 0.010 0.000 0.219 303 A C 1.806 179.265 177.584 -0.209 0.000 1.158 303 A CA 0.962 52.865 52.037 -0.223 0.000 0.661 303 A CB -0.319 18.514 19.000 -0.279 0.000 0.801 303 A HN 0.766 nan 8.150 nan 0.000 0.452 304 A N 1.105 123.782 122.820 -0.237 0.000 2.515 304 A HA 0.480 4.806 4.320 0.010 0.000 0.263 304 A C 0.541 178.040 177.584 -0.141 0.000 1.096 304 A CA 0.094 52.011 52.037 -0.200 0.000 0.769 304 A CB -0.307 18.537 19.000 -0.261 0.000 1.040 304 A HN 0.735 nan 8.150 nan 0.000 0.505 305 R N 2.209 122.658 120.500 -0.085 0.000 2.634 305 R HA 0.312 4.659 4.340 0.010 0.000 0.263 305 R C -1.242 175.051 176.300 -0.011 0.000 1.060 305 R CA -0.710 55.367 56.100 -0.039 0.000 0.898 305 R CB 0.951 31.216 30.300 -0.059 0.000 1.253 305 R HN 0.638 nan 8.270 nan 0.000 0.461 306 N N 1.871 120.581 118.700 0.018 0.000 2.408 306 N HA 0.182 4.928 4.740 0.010 0.000 0.257 306 N C -0.831 174.676 175.510 -0.006 0.000 1.064 306 N CA -0.412 52.647 53.050 0.014 0.000 0.952 306 N CB 1.210 39.717 38.487 0.033 0.000 1.093 306 N HN 0.315 nan 8.380 nan 0.000 0.490 307 V N 3.822 123.734 119.914 -0.003 0.000 2.432 307 V HA 0.035 4.162 4.120 0.010 0.000 0.275 307 V C 1.482 177.576 176.094 -0.001 0.000 1.043 307 V CA -0.242 62.056 62.300 -0.004 0.000 0.925 307 V CB 1.307 33.132 31.823 0.002 0.000 0.985 307 V HN 0.811 nan 8.190 nan 0.000 0.466 308 E N 3.349 123.547 120.200 -0.004 0.000 2.072 308 E HA -0.174 4.182 4.350 0.010 0.000 0.191 308 E C 1.662 178.263 176.600 0.002 0.000 0.985 308 E CA 1.193 57.592 56.400 -0.003 0.000 0.801 308 E CB 0.319 30.015 29.700 -0.006 0.000 0.750 308 E HN 0.806 nan 8.360 nan 0.000 0.452 309 E N -0.068 120.135 120.200 0.004 0.000 2.160 309 E HA -0.060 4.296 4.350 0.010 0.000 0.195 309 E C 0.971 177.576 176.600 0.009 0.000 0.991 309 E CA 1.056 57.460 56.400 0.007 0.000 0.810 309 E CB 0.026 29.732 29.700 0.009 0.000 0.742 309 E HN 0.280 nan 8.360 nan 0.000 0.466 310 G N -0.652 108.155 108.800 0.013 0.000 2.301 310 G HA2 0.379 4.346 3.960 0.010 0.000 0.290 310 G HA3 0.379 4.346 3.960 0.010 0.000 0.290 310 G C -0.050 174.865 174.900 0.024 0.000 1.669 310 G CA -0.108 45.003 45.100 0.018 0.000 0.945 310 G HN 0.497 nan 8.290 nan 0.000 0.710 311 G N -0.508 108.307 108.800 0.025 0.000 2.828 311 G HA2 0.483 4.449 3.960 0.010 0.000 0.463 311 G HA3 0.483 4.449 3.960 0.010 0.000 0.463 311 G C 0.123 175.032 174.900 0.015 0.000 1.394 311 G CA 0.614 45.730 45.100 0.027 0.000 0.862 311 G HN 2.876 nan 8.290 nan 0.000 0.540 312 S N -1.798 113.908 115.700 0.010 0.000 2.548 312 S HA 0.593 5.069 4.470 0.010 0.000 0.278 312 S C -1.188 173.403 174.600 -0.014 0.000 1.150 312 S CA -0.284 57.914 58.200 -0.002 0.000 0.907 312 S CB 1.873 65.073 63.200 -0.001 0.000 1.108 312 S HN 2.134 nan 8.310 nan 0.000 0.459 313 L N 2.401 123.606 121.223 -0.030 0.000 2.282 313 L HA 0.828 5.174 4.340 0.010 0.000 0.288 313 L C -0.172 176.659 176.870 -0.064 0.000 1.033 313 L CA 0.353 55.163 54.840 -0.050 0.000 0.807 313 L CB 1.532 43.546 42.059 -0.076 0.000 1.209 313 L HN 1.037 nan 8.230 nan 0.000 0.423 314 T N 6.280 120.798 114.554 -0.060 0.000 2.847 314 T HA 0.608 4.964 4.350 0.010 0.000 0.291 314 T C -0.620 174.051 174.700 -0.047 0.000 0.998 314 T CA -0.367 61.691 62.100 -0.069 0.000 0.967 314 T CB 0.091 68.919 68.868 -0.068 0.000 0.954 314 T HN 0.469 nan 8.240 nan 0.000 0.441 315 I N 6.064 126.602 120.570 -0.052 0.000 2.354 315 I HA 0.481 4.657 4.170 0.010 0.000 0.292 315 I C -0.396 175.800 176.117 0.132 0.000 0.989 315 I CA -1.062 60.263 61.300 0.042 0.000 1.188 315 I CB 1.583 39.613 38.000 0.049 0.000 1.342 315 I HN 0.479 nan 8.210 nan 0.000 0.457 316 I N 5.946 126.605 120.570 0.149 0.000 2.382 316 I HA 0.595 4.771 4.170 0.010 0.000 0.285 316 I C 0.098 176.312 176.117 0.162 0.000 1.007 316 I CA -0.424 60.969 61.300 0.156 0.000 1.142 316 I CB 1.178 39.225 38.000 0.078 0.000 1.289 316 I HN 0.573 nan 8.210 nan 0.000 0.453 317 A N 4.516 127.440 122.820 0.173 0.000 2.386 317 A HA 0.795 5.121 4.320 0.010 0.000 0.311 317 A C 0.053 177.600 177.584 -0.062 0.000 1.068 317 A CA -0.557 51.504 52.037 0.039 0.000 0.743 317 A CB 1.359 20.347 19.000 -0.020 0.000 1.258 317 A HN 0.695 nan 8.150 nan 0.000 0.429 318 T N -0.078 114.422 114.554 -0.090 0.000 2.817 318 T HA 0.633 4.989 4.350 0.010 0.000 0.293 318 T C 0.049 174.642 174.700 -0.179 0.000 0.964 318 T CA 0.139 62.170 62.100 -0.115 0.000 1.085 318 T CB 1.237 70.051 68.868 -0.089 0.000 0.921 318 T HN 1.539 nan 8.240 nan 0.000 0.502 319 A N 4.977 127.689 122.820 -0.179 0.000 2.256 319 A HA 0.608 4.934 4.320 0.010 0.000 0.317 319 A C 0.273 177.745 177.584 -0.186 0.000 1.318 319 A CA -0.916 51.010 52.037 -0.185 0.000 0.894 319 A CB 0.129 19.075 19.000 -0.090 0.000 1.165 319 A HN 0.962 nan 8.150 nan 0.000 0.525 320 L N 3.300 124.426 121.223 -0.162 0.000 2.453 320 L HA 0.222 4.569 4.340 0.010 0.000 0.272 320 L C -0.199 176.570 176.870 -0.169 0.000 1.182 320 L CA 0.071 54.822 54.840 -0.148 0.000 0.858 320 L CB 0.338 42.326 42.059 -0.117 0.000 1.120 320 L HN 0.481 nan 8.230 nan 0.000 0.474 321 I N 1.914 122.379 120.570 -0.175 0.000 2.785 321 I HA 0.272 4.448 4.170 0.010 0.000 0.302 321 I C -0.564 175.488 176.117 -0.109 0.000 1.069 321 I CA -0.506 60.684 61.300 -0.183 0.000 1.045 321 I CB 1.902 39.740 38.000 -0.270 0.000 1.236 321 I HN 0.625 nan 8.210 nan 0.000 0.429 322 D N 3.754 124.106 120.400 -0.080 0.000 3.437 322 D HA -0.126 4.520 4.640 0.010 0.000 0.243 322 D C 0.393 176.665 176.300 -0.047 0.000 1.104 322 D CA 0.690 54.660 54.000 -0.051 0.000 1.009 322 D CB -0.794 39.979 40.800 -0.045 0.000 0.937 322 D HN 0.717 nan 8.370 nan 0.000 0.417 323 T N -1.341 113.189 114.554 -0.041 0.000 2.986 323 T HA 0.387 4.743 4.350 0.010 0.000 0.264 323 T C 1.502 176.184 174.700 -0.030 0.000 0.964 323 T CA 0.400 62.475 62.100 -0.041 0.000 0.895 323 T CB 1.193 70.033 68.868 -0.047 0.000 1.163 323 T HN 0.654 nan 8.240 nan 0.000 0.517 324 G N 2.773 111.561 108.800 -0.021 0.000 2.166 324 G HA2 -0.278 3.688 3.960 0.010 0.000 0.260 324 G HA3 -0.278 3.688 3.960 0.010 0.000 0.260 324 G C 0.222 175.116 174.900 -0.010 0.000 0.986 324 G CA 0.467 45.559 45.100 -0.013 0.000 0.683 324 G HN 0.944 nan 8.290 nan 0.000 0.527 325 S N -0.850 114.843 115.700 -0.011 0.000 2.474 325 S HA 0.642 5.118 4.470 0.010 0.000 0.321 325 S C 0.933 175.536 174.600 0.004 0.000 1.080 325 S CA -0.294 57.902 58.200 -0.007 0.000 1.106 325 S CB 1.943 65.134 63.200 -0.015 0.000 0.984 325 S HN 0.297 nan 8.310 nan 0.000 0.464 326 K N 1.825 122.231 120.400 0.010 0.000 2.281 326 K HA -0.131 4.195 4.320 0.010 0.000 0.203 326 K C 1.750 178.366 176.600 0.026 0.000 1.046 326 K CA 1.339 57.637 56.287 0.019 0.000 0.938 326 K CB -0.262 32.248 32.500 0.018 0.000 0.737 326 K HN 0.708 nan 8.250 nan 0.000 0.458 327 M N 0.932 120.544 119.600 0.020 0.000 2.064 327 M HA -0.183 4.304 4.480 0.010 0.000 0.260 327 M C 1.048 177.366 176.300 0.030 0.000 1.073 327 M CA 1.766 57.081 55.300 0.025 0.000 1.124 327 M CB 0.101 32.710 32.600 0.015 0.000 1.326 327 M HN 0.008 nan 8.290 nan 0.000 0.410 328 D N 0.218 120.626 120.400 0.014 0.000 2.178 328 D HA -0.151 4.495 4.640 0.010 0.000 0.201 328 D C 1.893 178.220 176.300 0.046 0.000 0.980 328 D CA 1.053 55.059 54.000 0.010 0.000 0.842 328 D CB -0.348 40.439 40.800 -0.023 0.000 0.948 328 D HN 0.457 nan 8.370 nan 0.000 0.472 329 E N 0.345 120.575 120.200 0.051 0.000 2.208 329 E HA -0.054 4.302 4.350 0.010 0.000 0.193 329 E C 2.286 178.960 176.600 0.123 0.000 0.988 329 E CA 0.212 56.664 56.400 0.086 0.000 0.828 329 E CB 0.042 29.778 29.700 0.060 0.000 0.763 329 E HN 0.194 nan 8.360 nan 0.000 0.478 330 V N 0.934 120.903 119.914 0.092 0.000 2.446 330 V HA -0.138 3.988 4.120 0.010 0.000 0.244 330 V C 2.240 178.403 176.094 0.114 0.000 1.039 330 V CA 0.668 63.020 62.300 0.087 0.000 1.045 330 V CB -0.219 31.642 31.823 0.062 0.000 0.681 330 V HN 0.086 nan 8.190 nan 0.000 0.459 331 I N -0.505 120.142 120.570 0.128 0.000 2.208 331 I HA -0.295 3.881 4.170 0.010 0.000 0.245 331 I C 2.325 178.597 176.117 0.259 0.000 1.097 331 I CA 1.983 63.393 61.300 0.184 0.000 1.363 331 I CB -0.533 37.524 38.000 0.094 0.000 1.051 331 I HN 0.452 nan 8.210 nan 0.000 0.413 332 Y N 1.213 121.556 120.300 0.072 0.000 2.181 332 Y HA -0.239 4.317 4.550 0.010 0.000 0.288 332 Y C 2.410 178.382 175.900 0.120 0.000 1.146 332 Y CA 1.731 59.875 58.100 0.074 0.000 1.164 332 Y CB -0.320 38.147 38.460 0.011 0.000 0.982 332 Y HN 0.178 nan 8.280 nan 0.000 0.515 333 E N 0.116 120.305 120.200 -0.018 0.000 2.401 333 E HA -0.168 4.188 4.350 0.010 0.000 0.199 333 E C 1.324 177.875 176.600 -0.081 0.000 1.023 333 E CA 0.936 57.274 56.400 -0.105 0.000 0.859 333 E CB 0.147 29.860 29.700 0.021 0.000 0.780 333 E HN 0.628 nan 8.360 nan 0.000 0.523 334 E N -1.062 119.137 120.200 -0.002 0.000 2.307 334 E HA 0.001 4.357 4.350 0.010 0.000 0.195 334 E C 1.034 177.570 176.600 -0.107 0.000 0.975 334 E CA 0.154 56.536 56.400 -0.030 0.000 0.878 334 E CB 0.005 29.715 29.700 0.017 0.000 0.845 334 E HN 0.224 nan 8.360 nan 0.000 0.488 335 F N 1.438 121.327 119.950 -0.102 0.000 2.732 335 F HA 0.158 4.691 4.527 0.009 0.000 0.303 335 F C 0.696 176.428 175.800 -0.113 0.000 1.110 335 F CA 0.044 58.007 58.000 -0.063 0.000 1.355 335 F CB 0.295 39.254 39.000 -0.068 0.000 1.081 335 F HN -0.393 nan 8.300 nan 0.000 0.565 336 K N 0.544 120.859 120.400 -0.143 0.000 2.419 336 K HA 0.250 4.576 4.320 0.010 0.000 0.282 336 K C 1.169 177.741 176.600 -0.046 0.000 1.056 336 K CA 0.747 56.906 56.287 -0.213 0.000 1.035 336 K CB -0.014 32.288 32.500 -0.330 0.000 0.921 336 K HN 0.365 nan 8.250 nan 0.000 0.472 337 G N 2.440 111.261 108.800 0.036 0.000 2.153 337 G HA2 -0.319 3.647 3.960 0.010 0.000 0.252 337 G HA3 -0.319 3.647 3.960 0.010 0.000 0.252 337 G C 0.789 175.733 174.900 0.074 0.000 0.994 337 G CA 0.817 45.953 45.100 0.061 0.000 0.698 337 G HN 0.708 nan 8.290 nan 0.000 0.521 338 T N -2.320 112.312 114.554 0.129 0.000 3.035 338 T HA 0.427 4.783 4.350 0.010 0.000 0.259 338 T C 1.456 176.259 174.700 0.172 0.000 1.078 338 T CA 1.181 63.367 62.100 0.143 0.000 1.132 338 T CB 0.638 69.619 68.868 0.188 0.000 0.900 338 T HN 1.391 nan 8.240 nan 0.000 0.480 339 G N 1.773 110.737 108.800 0.273 0.000 2.367 339 G HA2 0.443 4.409 3.960 0.010 0.000 0.314 339 G HA3 0.443 4.409 3.960 0.010 0.000 0.314 339 G C 0.123 175.099 174.900 0.126 0.000 1.130 339 G CA -0.991 44.224 45.100 0.191 0.000 0.864 339 G HN 0.410 nan 8.290 nan 0.000 0.486 340 N N 0.661 119.408 118.700 0.078 0.000 2.370 340 N HA 0.143 4.889 4.740 0.010 0.000 0.198 340 N C 0.303 175.857 175.510 0.074 0.000 1.156 340 N CA 0.055 53.173 53.050 0.114 0.000 0.839 340 N CB 0.530 39.172 38.487 0.259 0.000 0.989 340 N HN 0.327 nan 8.380 nan 0.000 0.468 341 M N 1.356 120.996 119.600 0.067 0.000 2.325 341 M HA 0.193 4.679 4.480 0.010 0.000 0.285 341 M C -2.082 174.289 176.300 0.118 0.000 1.119 341 M CA -0.217 55.120 55.300 0.061 0.000 0.959 341 M CB 2.090 34.683 32.600 -0.012 0.000 1.737 341 M HN 0.371 nan 8.290 nan 0.000 0.486 342 E N 4.803 125.083 120.200 0.133 0.000 2.281 342 E HA 0.509 4.865 4.350 0.010 0.000 0.266 342 E C -1.872 174.838 176.600 0.182 0.000 0.893 342 E CA -0.866 55.633 56.400 0.165 0.000 0.798 342 E CB 2.704 32.546 29.700 0.237 0.000 1.245 342 E HN 0.702 nan 8.360 nan 0.000 0.410 343 L N 3.582 124.873 121.223 0.113 0.000 2.272 343 L HA 0.415 4.761 4.340 0.010 0.000 0.289 343 L C -1.192 175.725 176.870 0.078 0.000 1.032 343 L CA -0.787 54.120 54.840 0.113 0.000 0.810 343 L CB 0.623 42.718 42.059 0.060 0.000 1.205 343 L HN 0.647 nan 8.230 nan 0.000 0.422 344 H N 5.152 124.238 119.070 0.026 0.000 2.552 344 H HA 0.393 4.955 4.556 0.010 0.000 0.311 344 H C -0.628 174.710 175.328 0.017 0.000 1.071 344 H CA -0.120 55.938 56.048 0.016 0.000 1.307 344 H CB 1.093 30.869 29.762 0.022 0.000 1.416 344 H HN 0.459 nan 8.280 nan 0.000 0.464 345 L N 2.558 123.812 121.223 0.052 0.000 2.265 345 L HA 0.212 4.558 4.340 0.010 0.000 0.288 345 L C 0.592 177.493 176.870 0.050 0.000 1.058 345 L CA -0.456 54.414 54.840 0.051 0.000 0.809 345 L CB 1.127 43.199 42.059 0.021 0.000 1.179 345 L HN 0.524 nan 8.230 nan 0.000 0.429 346 S N 3.003 118.739 115.700 0.061 0.000 2.565 346 S HA 0.129 4.605 4.470 0.010 0.000 0.276 346 S C 1.161 175.775 174.600 0.025 0.000 1.326 346 S CA -0.460 57.769 58.200 0.048 0.000 1.045 346 S CB 0.917 64.144 63.200 0.046 0.000 0.918 346 S HN 0.655 nan 8.310 nan 0.000 0.505 347 R N 3.126 123.634 120.500 0.014 0.000 2.115 347 R HA 0.061 4.407 4.340 0.010 0.000 0.226 347 R C 1.278 177.578 176.300 -0.001 0.000 1.100 347 R CA 1.364 57.465 56.100 0.003 0.000 0.980 347 R CB -0.124 30.173 30.300 -0.005 0.000 0.875 347 R HN 0.658 nan 8.270 nan 0.000 0.445 348 K N -0.335 120.064 120.400 -0.001 0.000 2.242 348 K HA 0.150 4.476 4.320 0.010 0.000 0.200 348 K C 1.876 178.462 176.600 -0.024 0.000 1.050 348 K CA 0.450 56.731 56.287 -0.010 0.000 0.981 348 K CB 0.251 32.748 32.500 -0.005 0.000 0.795 348 K HN 0.125 nan 8.250 nan 0.000 0.477 349 I N 1.237 121.795 120.570 -0.020 0.000 3.334 349 I HA -0.099 4.077 4.170 0.010 0.000 0.282 349 I C 1.698 177.759 176.117 -0.093 0.000 1.313 349 I CA 0.285 61.559 61.300 -0.043 0.000 1.396 349 I CB -0.080 37.911 38.000 -0.016 0.000 1.054 349 I HN 0.055 nan 8.210 nan 0.000 0.495 350 A N 0.066 122.844 122.820 -0.070 0.000 2.307 350 A HA 0.069 4.395 4.320 0.010 0.000 0.218 350 A C 1.964 179.475 177.584 -0.120 0.000 1.228 350 A CA 0.242 52.220 52.037 -0.099 0.000 0.857 350 A CB -0.116 18.898 19.000 0.024 0.000 0.897 350 A HN 0.215 nan 8.150 nan 0.000 0.495 351 E N 0.445 120.583 120.200 -0.102 0.000 2.057 351 E HA 0.001 4.357 4.350 0.010 0.000 0.190 351 E C 0.627 177.161 176.600 -0.110 0.000 0.969 351 E CA 0.603 56.956 56.400 -0.079 0.000 0.812 351 E CB -0.155 29.516 29.700 -0.048 0.000 0.777 351 E HN 0.244 nan 8.360 nan 0.000 0.455 352 K N 1.289 121.613 120.400 -0.127 0.000 2.790 352 K HA 0.113 4.439 4.320 0.010 0.000 0.229 352 K C -0.228 176.257 176.600 -0.190 0.000 1.040 352 K CA -0.125 56.089 56.287 -0.122 0.000 1.211 352 K CB -0.148 32.300 32.500 -0.087 0.000 1.002 352 K HN 0.137 nan 8.250 nan 0.000 0.479 353 R N -0.693 119.623 120.500 -0.307 0.000 3.627 353 R HA -0.144 4.202 4.340 0.010 0.000 0.281 353 R C -0.536 175.415 176.300 -0.582 0.000 1.140 353 R CA 0.358 56.159 56.100 -0.499 0.000 0.761 353 R CB -2.091 28.095 30.300 -0.189 0.000 1.181 353 R HN -0.073 nan 8.270 nan 0.000 0.472 354 V N 2.347 121.934 119.914 -0.545 0.000 2.288 354 V HA 0.244 4.370 4.120 0.010 0.000 0.266 354 V C 0.774 176.624 176.094 -0.407 0.000 1.048 354 V CA -0.264 61.828 62.300 -0.346 0.000 0.842 354 V CB 0.123 31.845 31.823 -0.169 0.000 1.064 354 V HN 0.066 nan 8.190 nan 0.000 0.472 355 F N 4.379 124.329 119.950 -0.000 0.000 2.050 355 F HA 0.360 4.893 4.527 0.010 0.000 0.251 355 F C -1.171 174.631 175.800 0.004 0.000 1.053 355 F CA -1.716 56.284 58.000 0.001 0.000 1.191 355 F CB -0.768 38.230 39.000 -0.003 0.000 1.806 355 F HN 0.313 nan 8.300 nan 0.000 0.529 356 P HA -0.211 nan 4.420 nan 0.000 0.041 356 P C -0.528 176.832 177.300 0.100 0.000 0.582 356 P CA 0.846 64.024 63.100 0.131 0.000 1.046 356 P CB -1.002 30.751 31.700 0.089 0.000 1.851 357 A N 3.247 126.131 122.820 0.108 0.000 2.223 357 A HA 0.036 4.362 4.320 0.010 0.000 0.222 357 A C 0.998 178.630 177.584 0.080 0.000 1.317 357 A CA -0.202 51.878 52.037 0.071 0.000 0.985 357 A CB -0.857 18.184 19.000 0.068 0.000 0.858 357 A HN 0.499 nan 8.150 nan 0.000 0.496 358 I N 1.090 121.715 120.570 0.092 0.000 2.576 358 I HA -0.044 4.132 4.170 0.010 0.000 0.288 358 I C 0.201 176.395 176.117 0.128 0.000 1.126 358 I CA -0.067 61.298 61.300 0.109 0.000 1.362 358 I CB 0.247 38.315 38.000 0.114 0.000 1.419 358 I HN 0.161 nan 8.210 nan 0.000 0.533 359 D N 6.308 126.783 120.400 0.125 0.000 2.367 359 D HA -0.098 4.548 4.640 0.010 0.000 0.255 359 D C 0.832 177.209 176.300 0.130 0.000 1.300 359 D CA 0.164 54.236 54.000 0.119 0.000 0.959 359 D CB 0.368 41.222 40.800 0.090 0.000 1.064 359 D HN 0.471 nan 8.370 nan 0.000 0.509 360 Y N 4.155 124.482 120.300 0.044 0.000 2.256 360 Y HA -0.237 4.320 4.550 0.010 0.000 0.288 360 Y C 1.097 177.028 175.900 0.052 0.000 1.155 360 Y CA 1.610 59.736 58.100 0.044 0.000 1.203 360 Y CB 0.129 38.609 38.460 0.034 0.000 0.980 360 Y HN 0.363 nan 8.280 nan 0.000 0.530 361 N N -0.675 118.119 118.700 0.157 0.000 2.314 361 N HA 0.125 4.871 4.740 0.010 0.000 0.200 361 N C 1.032 176.544 175.510 0.005 0.000 1.135 361 N CA 0.215 53.328 53.050 0.106 0.000 0.835 361 N CB 0.205 38.781 38.487 0.148 0.000 0.989 361 N HN 0.284 nan 8.380 nan 0.000 0.478 362 R N -0.819 119.645 120.500 -0.060 0.000 2.492 362 R HA 0.182 4.528 4.340 0.010 0.000 0.219 362 R C -0.130 176.057 176.300 -0.187 0.000 0.886 362 R CA 0.123 56.096 56.100 -0.211 0.000 1.003 362 R CB 0.535 30.621 30.300 -0.356 0.000 1.345 362 R HN 0.157 nan 8.270 nan 0.000 0.631 363 S N -0.104 115.563 115.700 -0.056 0.000 2.562 363 S HA 0.768 5.244 4.470 0.010 0.000 0.275 363 S C 0.151 174.723 174.600 -0.047 0.000 1.281 363 S CA -0.263 57.954 58.200 0.029 0.000 1.045 363 S CB 2.108 65.335 63.200 0.045 0.000 0.962 363 S HN 0.305 nan 8.310 nan 0.000 0.503 364 G N 0.033 108.842 108.800 0.015 0.000 2.377 364 G HA2 0.438 4.404 3.960 0.010 0.000 0.297 364 G HA3 0.438 4.404 3.960 0.010 0.000 0.297 364 G C -1.169 173.762 174.900 0.052 0.000 1.547 364 G CA -0.414 44.691 45.100 0.008 0.000 0.833 364 G HN 0.881 nan 8.290 nan 0.000 0.583 365 T N -0.534 114.051 114.554 0.052 0.000 2.855 365 T HA 0.636 4.993 4.350 0.010 0.000 0.281 365 T C 0.316 175.079 174.700 0.105 0.000 1.007 365 T CA -0.554 61.586 62.100 0.066 0.000 1.009 365 T CB 1.149 70.036 68.868 0.032 0.000 0.983 365 T HN 0.685 nan 8.240 nan 0.000 0.455 366 R N 2.938 123.511 120.500 0.121 0.000 2.490 366 R HA 0.241 4.587 4.340 0.010 0.000 0.280 366 R C 0.161 176.552 176.300 0.151 0.000 1.077 366 R CA -0.022 56.156 56.100 0.129 0.000 1.065 366 R CB 0.169 30.540 30.300 0.118 0.000 1.003 366 R HN 0.841 nan 8.270 nan 0.000 0.470 367 K N 2.344 122.815 120.400 0.119 0.000 3.278 367 K HA -0.217 4.109 4.320 0.010 0.000 0.270 367 K C 0.368 177.042 176.600 0.123 0.000 0.955 367 K CA 1.241 57.590 56.287 0.103 0.000 0.723 367 K CB -0.717 31.812 32.500 0.049 0.000 1.382 367 K HN 0.815 nan 8.250 nan 0.000 0.461 368 E N 0.088 120.372 120.200 0.140 0.000 2.516 368 E HA -0.175 4.181 4.350 0.010 0.000 0.199 368 E C 1.042 177.699 176.600 0.095 0.000 1.069 368 E CA 0.999 57.465 56.400 0.110 0.000 0.876 368 E CB -0.075 29.676 29.700 0.086 0.000 0.843 368 E HN 0.671 nan 8.360 nan 0.000 0.530 369 E N 1.228 121.501 120.200 0.121 0.000 2.510 369 E HA -0.143 4.213 4.350 0.010 0.000 0.202 369 E C 1.554 178.197 176.600 0.071 0.000 1.072 369 E CA 0.659 57.124 56.400 0.109 0.000 0.883 369 E CB -0.170 29.599 29.700 0.116 0.000 0.818 369 E HN 0.405 nan 8.360 nan 0.000 0.548 370 L N -0.334 120.928 121.223 0.064 0.000 2.685 370 L HA 0.159 4.505 4.340 0.010 0.000 0.235 370 L C 1.940 178.840 176.870 0.050 0.000 1.070 370 L CA -0.060 54.810 54.840 0.050 0.000 0.888 370 L CB 0.259 42.343 42.059 0.041 0.000 1.203 370 L HN 0.076 nan 8.230 nan 0.000 0.499 371 L N 0.092 121.349 121.223 0.057 0.000 2.591 371 L HA 0.137 4.483 4.340 0.010 0.000 0.228 371 L C 0.515 177.401 176.870 0.026 0.000 1.133 371 L CA 0.234 55.101 54.840 0.045 0.000 0.880 371 L CB -0.558 41.530 42.059 0.048 0.000 1.033 371 L HN 0.315 nan 8.230 nan 0.000 0.450 372 T N -3.888 110.678 114.554 0.020 0.000 2.916 372 T HA 0.464 4.820 4.350 0.010 0.000 0.292 372 T C 0.137 174.849 174.700 0.021 0.000 1.055 372 T CA -0.666 61.438 62.100 0.007 0.000 1.009 372 T CB 1.952 70.796 68.868 -0.040 0.000 1.118 372 T HN 0.056 nan 8.240 nan 0.000 0.497 373 T N -0.574 113.996 114.554 0.027 0.000 2.754 373 T HA 0.229 4.586 4.350 0.010 0.000 0.286 373 T C 1.211 175.934 174.700 0.037 0.000 0.997 373 T CA -0.369 61.751 62.100 0.033 0.000 0.982 373 T CB 0.555 69.444 68.868 0.035 0.000 1.027 373 T HN 0.636 nan 8.240 nan 0.000 0.529 374 Q N -0.214 119.611 119.800 0.040 0.000 2.291 374 Q HA -0.064 4.282 4.340 0.010 0.000 0.206 374 Q C 1.917 177.952 176.000 0.057 0.000 0.976 374 Q CA 1.654 57.487 55.803 0.050 0.000 0.875 374 Q CB -0.080 28.684 28.738 0.044 0.000 0.927 374 Q HN 0.869 nan 8.270 nan 0.000 0.450 375 E N -1.079 119.155 120.200 0.055 0.000 2.244 375 E HA -0.043 4.313 4.350 0.010 0.000 0.196 375 E C 1.505 178.174 176.600 0.115 0.000 0.939 375 E CA 0.257 56.704 56.400 0.078 0.000 0.884 375 E CB 0.028 29.760 29.700 0.055 0.000 0.850 375 E HN 0.326 nan 8.360 nan 0.000 0.481 376 E N 1.016 121.288 120.200 0.120 0.000 2.110 376 E HA -0.207 4.149 4.350 0.010 0.000 0.193 376 E C 2.024 178.568 176.600 -0.093 0.000 0.988 376 E CA 0.662 57.128 56.400 0.110 0.000 0.804 376 E CB 0.122 29.886 29.700 0.107 0.000 0.745 376 E HN 0.080 nan 8.360 nan 0.000 0.458 377 L N 1.117 122.266 121.223 -0.123 0.000 2.141 377 L HA -0.157 4.189 4.340 0.010 0.000 0.209 377 L C 2.096 178.721 176.870 -0.409 0.000 1.094 377 L CA 1.636 56.277 54.840 -0.332 0.000 0.763 377 L CB -0.176 41.786 42.059 -0.162 0.000 0.908 377 L HN 0.116 nan 8.230 nan 0.000 0.437 378 Q N -1.024 118.729 119.800 -0.079 0.000 2.369 378 Q HA -0.192 4.154 4.340 0.010 0.000 0.206 378 Q C 1.971 177.976 176.000 0.009 0.000 0.963 378 Q CA 0.900 56.744 55.803 0.068 0.000 0.894 378 Q CB 0.016 28.825 28.738 0.119 0.000 0.965 378 Q HN 0.456 nan 8.270 nan 0.000 0.475 379 K N 0.510 120.851 120.400 -0.099 0.000 2.137 379 K HA -0.002 4.324 4.320 0.010 0.000 0.202 379 K C 1.844 178.326 176.600 -0.197 0.000 1.052 379 K CA 0.542 56.728 56.287 -0.168 0.000 0.961 379 K CB 0.164 32.445 32.500 -0.365 0.000 0.741 379 K HN 0.176 nan 8.250 nan 0.000 0.452 380 M N -0.864 118.554 119.600 -0.303 0.000 2.229 380 M HA -0.130 4.356 4.480 0.010 0.000 0.264 380 M C 1.461 177.684 176.300 -0.128 0.000 1.063 380 M CA 1.612 56.723 55.300 -0.316 0.000 1.114 380 M CB -0.229 32.032 32.600 -0.564 0.000 1.387 380 M HN 0.235 nan 8.290 nan 0.000 0.420 381 W N 0.101 121.423 121.300 0.038 0.000 2.519 381 W HA -0.077 4.589 4.660 0.010 0.000 0.266 381 W C 1.963 178.508 176.519 0.042 0.000 1.253 381 W CA -0.422 56.959 57.345 0.061 0.000 1.274 381 W CB -0.059 29.440 29.460 0.066 0.000 1.114 381 W HN 0.106 nan 8.180 nan 0.000 0.596 382 I N 0.135 120.825 120.570 0.201 0.000 2.286 382 I HA -0.237 3.939 4.170 0.010 0.000 0.245 382 I C 2.289 178.436 176.117 0.051 0.000 1.104 382 I CA 1.165 62.529 61.300 0.106 0.000 1.397 382 I CB -1.549 36.480 38.000 0.048 0.000 1.072 382 I HN 0.069 nan 8.210 nan 0.000 0.417 383 L N 0.730 121.962 121.223 0.015 0.000 2.201 383 L HA -0.140 4.206 4.340 0.010 0.000 0.212 383 L C 2.659 179.503 176.870 -0.042 0.000 1.105 383 L CA 1.366 56.181 54.840 -0.043 0.000 0.775 383 L CB -0.546 41.449 42.059 -0.106 0.000 0.913 383 L HN 0.255 nan 8.230 nan 0.000 0.440 384 R N 0.210 120.749 120.500 0.065 0.000 2.066 384 R HA -0.139 4.207 4.340 0.010 0.000 0.232 384 R C 2.111 177.976 176.300 -0.726 0.000 1.131 384 R CA 1.015 57.059 56.100 -0.093 0.000 0.955 384 R CB -0.254 30.195 30.300 0.249 0.000 0.851 384 R HN 0.394 nan 8.270 nan 0.000 0.432 385 K N 0.254 120.502 120.400 -0.253 0.000 2.097 385 K HA -0.132 4.194 4.320 0.010 0.000 0.206 385 K C 1.907 178.506 176.600 -0.002 0.000 1.049 385 K CA 1.025 57.331 56.287 0.032 0.000 0.933 385 K CB -0.201 32.407 32.500 0.179 0.000 0.717 385 K HN 0.032 nan 8.250 nan 0.000 0.442 386 I N 0.375 120.915 120.570 -0.049 0.000 3.684 386 I HA -0.040 4.136 4.170 0.010 0.000 0.304 386 I C 1.024 177.091 176.117 -0.083 0.000 1.278 386 I CA 0.676 61.949 61.300 -0.046 0.000 1.272 386 I CB 0.346 38.332 38.000 -0.023 0.000 1.029 386 I HN -0.001 nan 8.210 nan 0.000 0.458 387 I N -1.105 119.397 120.570 -0.114 0.000 4.288 387 I HA 0.033 4.210 4.170 0.010 0.000 0.331 387 I C 2.008 178.123 176.117 -0.003 0.000 1.322 387 I CA 0.190 61.447 61.300 -0.071 0.000 1.149 387 I CB -0.290 37.657 38.000 -0.089 0.000 1.112 387 I HN 0.115 nan 8.210 nan 0.000 0.403 388 H N 1.772 120.890 119.070 0.081 0.000 2.265 388 H HA -0.077 4.485 4.556 0.010 0.000 0.293 388 H C -0.711 174.639 175.328 0.038 0.000 1.089 388 H CA 1.723 57.813 56.048 0.070 0.000 1.244 388 H CB -1.811 27.982 29.762 0.052 0.000 1.355 388 H HN 0.250 nan 8.280 nan 0.000 0.485 389 P HA 0.166 nan 4.420 nan 0.000 0.254 389 P C 0.060 177.375 177.300 0.026 0.000 1.620 389 P CA 0.102 63.242 63.100 0.067 0.000 1.050 389 P CB -0.225 31.503 31.700 0.046 0.000 1.539 390 M N 0.116 119.730 119.600 0.023 0.000 2.249 390 M HA 0.401 4.887 4.480 0.010 0.000 0.351 390 M C 1.012 177.319 176.300 0.013 0.000 1.180 390 M CA -0.386 54.910 55.300 -0.008 0.000 1.127 390 M CB 1.320 33.902 32.600 -0.030 0.000 1.546 390 M HN -0.009 nan 8.290 nan 0.000 0.461 391 G N 1.648 110.448 108.800 -0.000 0.000 2.432 391 G HA2 0.058 4.025 3.960 0.010 0.000 0.239 391 G HA3 0.058 4.025 3.960 0.010 0.000 0.239 391 G C 0.750 175.663 174.900 0.021 0.000 1.291 391 G CA -0.500 44.605 45.100 0.008 0.000 0.863 391 G HN 0.840 nan 8.290 nan 0.000 0.560 392 E N 1.924 122.139 120.200 0.025 0.000 2.055 392 E HA -0.259 4.097 4.350 0.010 0.000 0.209 392 E C 2.495 179.114 176.600 0.032 0.000 1.036 392 E CA 1.625 58.045 56.400 0.033 0.000 0.849 392 E CB -0.382 29.333 29.700 0.025 0.000 0.767 392 E HN 0.627 nan 8.360 nan 0.000 0.461 393 I N 1.879 122.459 120.570 0.017 0.000 2.252 393 I HA -0.209 3.967 4.170 0.010 0.000 0.245 393 I C 1.977 178.106 176.117 0.021 0.000 1.102 393 I CA 1.308 62.614 61.300 0.010 0.000 1.385 393 I CB -0.415 37.581 38.000 -0.006 0.000 1.064 393 I HN -0.077 nan 8.210 nan 0.000 0.414 394 D N 1.080 121.494 120.400 0.023 0.000 2.144 394 D HA -0.145 4.501 4.640 0.010 0.000 0.199 394 D C 2.320 178.666 176.300 0.076 0.000 0.984 394 D CA 1.610 55.632 54.000 0.037 0.000 0.834 394 D CB -0.272 40.532 40.800 0.007 0.000 0.955 394 D HN 0.383 nan 8.370 nan 0.000 0.465 395 A N 0.193 123.051 122.820 0.063 0.000 2.019 395 A HA -0.132 4.194 4.320 0.010 0.000 0.219 395 A C 2.076 179.714 177.584 0.091 0.000 1.164 395 A CA 1.271 53.362 52.037 0.089 0.000 0.644 395 A CB -0.261 18.785 19.000 0.076 0.000 0.805 395 A HN 0.139 nan 8.150 nan 0.000 0.449 396 M N -0.906 118.733 119.600 0.066 0.000 2.545 396 M HA 0.157 4.643 4.480 0.010 0.000 0.264 396 M C 1.633 177.944 176.300 0.019 0.000 1.155 396 M CA 1.173 56.495 55.300 0.038 0.000 1.162 396 M CB -0.192 32.429 32.600 0.035 0.000 1.330 396 M HN 0.466 nan 8.290 nan 0.000 0.479 397 E N -0.834 119.389 120.200 0.038 0.000 2.047 397 E HA -0.206 4.150 4.350 0.010 0.000 0.191 397 E C 1.724 178.354 176.600 0.050 0.000 0.987 397 E CA 1.534 57.952 56.400 0.031 0.000 0.799 397 E CB -0.361 29.361 29.700 0.036 0.000 0.752 397 E HN 0.538 nan 8.360 nan 0.000 0.449 398 F N 1.430 121.350 119.950 -0.050 0.000 2.293 398 F HA -0.141 4.392 4.527 0.010 0.000 0.300 398 F C 1.883 177.639 175.800 -0.075 0.000 1.086 398 F CA 0.674 58.639 58.000 -0.057 0.000 1.375 398 F CB 0.044 39.009 39.000 -0.059 0.000 1.045 398 F HN -0.002 nan 8.300 nan 0.000 0.516 399 L N 1.349 122.440 121.223 -0.220 0.000 2.023 399 L HA -0.126 4.220 4.340 0.010 0.000 0.205 399 L C 2.359 179.063 176.870 -0.275 0.000 1.073 399 L CA 2.324 56.968 54.840 -0.327 0.000 0.745 399 L CB -0.973 40.981 42.059 -0.174 0.000 0.900 399 L HN 0.420 nan 8.230 nan 0.000 0.435 400 I N -2.634 117.841 120.570 -0.157 0.000 2.353 400 I HA -0.185 3.991 4.170 0.010 0.000 0.248 400 I C 2.119 178.162 176.117 -0.124 0.000 1.119 400 I CA 1.226 62.458 61.300 -0.113 0.000 1.417 400 I CB -0.663 37.303 38.000 -0.055 0.000 1.078 400 I HN 0.191 nan 8.210 nan 0.000 0.421 401 N N 1.676 120.294 118.700 -0.135 0.000 2.171 401 N HA -0.082 4.665 4.740 0.010 0.000 0.184 401 N C 1.663 177.084 175.510 -0.148 0.000 1.021 401 N CA 1.011 53.995 53.050 -0.110 0.000 0.854 401 N CB -0.121 38.326 38.487 -0.067 0.000 0.994 401 N HN 0.419 nan 8.380 nan 0.000 0.426 402 K N 1.010 121.250 120.400 -0.267 0.000 2.366 402 K HA 0.050 4.376 4.320 0.010 0.000 0.198 402 K C 1.850 178.318 176.600 -0.222 0.000 1.044 402 K CA 0.104 56.222 56.287 -0.282 0.000 0.973 402 K CB 0.012 32.201 32.500 -0.518 0.000 0.767 402 K HN 0.200 nan 8.250 nan 0.000 0.475 403 L N 0.260 121.356 121.223 -0.212 0.000 2.375 403 L HA 0.085 4.431 4.340 0.010 0.000 0.215 403 L C 2.031 178.843 176.870 -0.097 0.000 1.108 403 L CA 0.403 55.154 54.840 -0.150 0.000 0.830 403 L CB -0.096 41.873 42.059 -0.150 0.000 0.959 403 L HN 0.013 nan 8.230 nan 0.000 0.457 404 A N -0.327 122.439 122.820 -0.090 0.000 2.067 404 A HA -0.204 4.122 4.320 0.010 0.000 0.219 404 A C 2.166 179.722 177.584 -0.046 0.000 1.158 404 A CA 1.561 53.563 52.037 -0.058 0.000 0.661 404 A CB -0.454 18.516 19.000 -0.050 0.000 0.801 404 A HN 0.484 nan 8.150 nan 0.000 0.452 405 M N -0.331 119.237 119.600 -0.052 0.000 2.229 405 M HA -0.060 4.426 4.480 0.010 0.000 0.264 405 M C 1.308 177.592 176.300 -0.026 0.000 1.063 405 M CA 1.611 56.889 55.300 -0.036 0.000 1.114 405 M CB -0.234 32.343 32.600 -0.038 0.000 1.387 405 M HN 0.674 nan 8.290 nan 0.000 0.420 406 T N -2.846 111.688 114.554 -0.033 0.000 2.538 406 T HA 0.564 4.920 4.350 0.010 0.000 0.216 406 T C -0.628 174.057 174.700 -0.025 0.000 0.763 406 T CA -1.007 61.082 62.100 -0.019 0.000 1.313 406 T CB 1.328 70.191 68.868 -0.008 0.000 1.592 406 T HN -0.114 nan 8.240 nan 0.000 0.466 407 K N -0.649 119.740 120.400 -0.017 0.000 2.213 407 K HA 0.669 4.995 4.320 0.010 0.000 0.254 407 K C 0.908 177.491 176.600 -0.028 0.000 1.062 407 K CA -0.588 55.686 56.287 -0.022 0.000 0.884 407 K CB 0.509 33.005 32.500 -0.007 0.000 1.437 407 K HN 0.488 nan 8.250 nan 0.000 0.464 408 T N 0.384 114.921 114.554 -0.029 0.000 3.035 408 T HA -0.059 4.297 4.350 0.010 0.000 0.268 408 T C 0.930 175.623 174.700 -0.010 0.000 1.109 408 T CA 1.587 63.660 62.100 -0.046 0.000 1.119 408 T CB -0.407 68.434 68.868 -0.046 0.000 0.900 408 T HN 0.537 nan 8.240 nan 0.000 0.503 409 N N 0.897 119.625 118.700 0.047 0.000 2.216 409 N HA -0.081 4.665 4.740 0.010 0.000 0.183 409 N C 0.946 176.567 175.510 0.184 0.000 1.017 409 N CA 1.021 54.151 53.050 0.132 0.000 0.861 409 N CB -0.260 38.292 38.487 0.109 0.000 0.986 409 N HN 0.425 nan 8.380 nan 0.000 0.428 410 D N 0.877 121.345 120.400 0.114 0.000 2.349 410 D HA -0.023 4.623 4.640 0.010 0.000 0.215 410 D C 0.459 176.818 176.300 0.098 0.000 1.016 410 D CA 0.339 54.421 54.000 0.137 0.000 0.870 410 D CB -0.092 40.759 40.800 0.086 0.000 0.917 410 D HN 0.179 nan 8.370 nan 0.000 0.524 411 D N -0.081 120.322 120.400 0.005 0.000 2.309 411 D HA -0.092 4.554 4.640 0.010 0.000 0.212 411 D C 1.417 177.631 176.300 -0.143 0.000 0.968 411 D CA 0.442 54.381 54.000 -0.102 0.000 0.882 411 D CB 0.005 40.684 40.800 -0.201 0.000 0.918 411 D HN 0.112 nan 8.370 nan 0.000 0.503 412 F N -0.557 119.332 119.950 -0.101 0.000 1.999 412 F HA -0.039 4.494 4.527 0.010 0.000 0.293 412 F C 1.930 177.582 175.800 -0.246 0.000 1.173 412 F CA 1.097 58.941 58.000 -0.261 0.000 1.162 412 F CB -0.740 37.970 39.000 -0.484 0.000 0.981 412 F HN -0.068 nan 8.300 nan 0.000 0.479 413 F N -0.163 119.926 119.950 0.232 0.000 2.163 413 F HA -0.089 4.444 4.527 0.010 0.000 0.297 413 F C 2.446 178.291 175.800 0.073 0.000 1.094 413 F CA 1.025 59.097 58.000 0.121 0.000 1.290 413 F CB -0.744 38.303 39.000 0.078 0.000 1.017 413 F HN -0.013 nan 8.300 nan 0.000 0.483 414 E N 0.283 120.629 120.200 0.243 0.000 2.015 414 E HA -0.168 4.188 4.350 0.010 0.000 0.191 414 E C 1.280 177.927 176.600 0.078 0.000 0.991 414 E CA 0.762 57.242 56.400 0.133 0.000 0.802 414 E CB -0.335 29.424 29.700 0.098 0.000 0.759 414 E HN 0.222 nan 8.360 nan 0.000 0.447 415 M N 1.457 121.082 119.600 0.043 0.000 2.821 415 M HA 0.106 4.592 4.480 0.010 0.000 0.305 415 M C -0.700 175.610 176.300 0.016 0.000 1.466 415 M CA 0.356 55.662 55.300 0.011 0.000 1.526 415 M CB -0.282 32.297 32.600 -0.034 0.000 1.321 415 M HN -0.041 nan 8.290 nan 0.000 0.492 416 M N 4.310 123.932 119.600 0.037 0.000 2.234 416 M HA 0.398 4.884 4.480 0.010 0.000 0.267 416 M C -1.817 174.508 176.300 0.042 0.000 1.022 416 M CA -0.377 54.947 55.300 0.040 0.000 0.993 416 M CB 1.625 34.259 32.600 0.056 0.000 1.836 416 M HN 0.456 nan 8.290 nan 0.000 0.479 417 K N 0.000 120.422 120.400 0.036 0.000 2.780 417 K HA 0.000 4.326 4.320 0.010 0.000 0.191 417 K CA 0.000 56.308 56.287 0.034 0.000 0.838 417 K CB 0.000 32.520 32.500 0.034 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543