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 3e5j_1_A DATA FIRST_RESID 7 DATA SEQUENCE DAPTVPKARS CPFLPPDGIA DIRAAAPVTR ATFTSGHEAW LVTGYEEVRA DATA SEQUENCE LLRDSSFSVQ VPHALHTQDG VVXXXXGRGS LLWQDEPEHT SDRKLLAKEF DATA SEQUENCE TVRRMQALRP NIQRIVDEHL DAIEARGGPV DLVKTFANAV PSMVISDLFG DATA SEQUENCE VPVERRAEFQ DIAEAMMRVD QDAAATEAAG MRLGGLLYQL VQERRANPGD DATA SEQUENCE DLISALITTE DPDGVVDDMF LMNAAGTLLI AAHDTTACMI GLGTALLLDS DATA SEQUENCE PDQLALLRED PSLVGNAVEE LLRYLTIGQF GGERVATRDV ELGGVRIAKG DATA SEQUENCE EQVVAHVLAA DFDPAFVEEP ERFDITRRPA PHLAFGFGAH QCIGQQLARI DATA SEQUENCE ELQIVFETLF RRLPGLRLAK PVEELRFRHD IVFYGVHELP VTWH 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.259 176.300 -0.069 0.000 2.045 7 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 7 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 8 A N 1.004 123.770 122.820 -0.091 0.000 2.466 8 A HA 0.528 4.826 4.320 -0.037 0.000 0.238 8 A C -2.212 175.306 177.584 -0.111 0.000 1.074 8 A CA -0.578 51.393 52.037 -0.109 0.000 0.774 8 A CB -0.179 18.733 19.000 -0.147 0.000 1.015 8 A HN -0.023 nan 8.150 nan 0.000 0.498 9 P HA 0.139 nan 4.420 nan 0.000 0.267 9 P C 0.311 177.520 177.300 -0.152 0.000 1.200 9 P CA 0.223 63.260 63.100 -0.105 0.000 0.772 9 P CB 0.289 31.937 31.700 -0.087 0.000 0.855 10 T N -0.911 113.561 114.554 -0.137 0.000 2.900 10 T HA 0.158 4.486 4.350 -0.037 0.000 0.307 10 T C 0.313 174.896 174.700 -0.196 0.000 1.065 10 T CA -0.735 61.258 62.100 -0.179 0.000 1.105 10 T CB -0.005 68.792 68.868 -0.118 0.000 0.979 10 T HN 0.066 nan 8.240 nan 0.000 0.544 11 V N 4.669 124.417 119.914 -0.277 0.000 2.540 11 V HA 0.172 4.270 4.120 -0.037 0.000 0.297 11 V C -1.662 174.393 176.094 -0.066 0.000 1.024 11 V CA -1.185 60.998 62.300 -0.195 0.000 1.105 11 V CB -0.331 31.357 31.823 -0.225 0.000 0.938 11 V HN 0.852 nan 8.190 nan 0.000 0.482 12 P HA 0.114 nan 4.420 nan 0.000 0.268 12 P C -0.185 177.121 177.300 0.010 0.000 1.204 12 P CA -0.285 62.802 63.100 -0.023 0.000 0.768 12 P CB 0.401 32.081 31.700 -0.033 0.000 0.842 13 K N 2.320 122.719 120.400 -0.002 0.000 2.416 13 K HA 0.168 4.465 4.320 -0.037 0.000 0.283 13 K C 1.098 177.692 176.600 -0.010 0.000 1.037 13 K CA 0.014 56.305 56.287 0.007 0.000 0.995 13 K CB 0.607 33.099 32.500 -0.014 0.000 0.938 13 K HN 0.484 nan 8.250 nan 0.000 0.475 14 A N 5.549 128.370 122.820 0.001 0.000 1.897 14 A HA -0.100 4.198 4.320 -0.037 0.000 0.215 14 A C 0.444 177.971 177.584 -0.094 0.000 1.181 14 A CA 1.074 53.077 52.037 -0.057 0.000 0.620 14 A CB 0.015 18.990 19.000 -0.041 0.000 0.821 14 A HN 0.889 nan 8.150 nan 0.000 0.443 15 R N -2.708 117.755 120.500 -0.060 0.000 2.709 15 R HA 0.381 4.699 4.340 -0.037 0.000 0.270 15 R C 0.036 176.316 176.300 -0.034 0.000 1.038 15 R CA 0.123 56.175 56.100 -0.080 0.000 0.872 15 R CB 0.549 30.760 30.300 -0.148 0.000 1.259 15 R HN 0.110 nan 8.270 nan 0.000 0.473 16 S N -0.880 114.776 115.700 -0.074 0.000 2.558 16 S HA 0.134 4.582 4.470 -0.037 0.000 0.217 16 S C 0.443 174.955 174.600 -0.147 0.000 0.975 16 S CA 0.141 58.301 58.200 -0.067 0.000 0.912 16 S CB -0.076 63.079 63.200 -0.076 0.000 0.776 16 S HN 0.599 nan 8.310 nan 0.000 0.526 17 C N 1.113 120.202 119.300 -0.351 0.000 3.006 17 C HA 0.581 5.019 4.460 -0.037 0.000 0.359 17 C C -2.481 171.997 174.990 -0.853 0.000 1.103 17 C CA -1.317 57.183 59.018 -0.862 0.000 1.286 17 C CB 1.235 28.617 27.740 -0.596 0.000 1.694 17 C HN 0.174 nan 8.230 nan 0.000 0.511 18 P HA 0.039 nan 4.420 nan 0.000 0.230 18 P C 0.750 177.935 177.300 -0.193 0.000 1.158 18 P CA 1.074 63.757 63.100 -0.695 0.000 0.769 18 P CB -0.067 31.188 31.700 -0.742 0.000 0.807 19 F N -1.494 118.333 119.950 -0.205 0.000 2.776 19 F HA 0.197 4.701 4.527 -0.037 0.000 0.300 19 F C 1.227 177.059 175.800 0.052 0.000 1.116 19 F CA -0.612 57.348 58.000 -0.067 0.000 1.375 19 F CB -0.887 38.062 39.000 -0.086 0.000 1.109 19 F HN -0.164 nan 8.300 nan 0.000 0.585 20 L N 1.781 123.080 121.223 0.127 0.000 2.375 20 L HA 0.390 4.708 4.340 -0.037 0.000 0.268 20 L C -2.029 174.866 176.870 0.043 0.000 1.058 20 L CA -2.123 52.775 54.840 0.097 0.000 0.803 20 L CB 0.863 42.908 42.059 -0.025 0.000 1.212 20 L HN -0.270 nan 8.230 nan 0.000 0.451 21 P HA 0.085 nan 4.420 nan 0.000 0.271 21 P C -2.495 174.578 177.300 -0.379 0.000 1.218 21 P CA -1.435 61.541 63.100 -0.206 0.000 0.780 21 P CB -0.035 31.668 31.700 0.006 0.000 0.901 22 P HA 0.070 nan 4.420 nan 0.000 0.218 22 P C 0.080 177.195 177.300 -0.307 0.000 1.793 22 P CA 0.004 62.809 63.100 -0.492 0.000 0.941 22 P CB -0.245 31.060 31.700 -0.658 0.000 1.919 23 D N 1.081 121.361 120.400 -0.201 0.000 2.265 23 D HA -0.116 4.502 4.640 -0.037 0.000 0.208 23 D C 2.247 178.490 176.300 -0.096 0.000 0.977 23 D CA 1.320 55.252 54.000 -0.114 0.000 0.871 23 D CB -0.600 40.161 40.800 -0.066 0.000 0.925 23 D HN 0.309 nan 8.370 nan 0.000 0.485 24 G N 0.310 109.048 108.800 -0.102 0.000 2.470 24 G HA2 -0.194 3.744 3.960 -0.037 0.000 0.220 24 G HA3 -0.194 3.744 3.960 -0.037 0.000 0.220 24 G C 1.485 176.334 174.900 -0.084 0.000 1.121 24 G CA 0.080 45.133 45.100 -0.078 0.000 0.766 24 G HN 0.283 nan 8.290 nan 0.000 0.553 25 I N 0.297 120.792 120.570 -0.126 0.000 3.968 25 I HA 0.431 4.579 4.170 -0.037 0.000 0.328 25 I C 2.537 178.577 176.117 -0.128 0.000 1.290 25 I CA 0.439 61.643 61.300 -0.161 0.000 1.163 25 I CB 0.245 38.045 38.000 -0.335 0.000 1.024 25 I HN 0.092 nan 8.210 nan 0.000 0.413 26 A N 0.228 122.993 122.820 -0.091 0.000 1.883 26 A HA -0.204 4.094 4.320 -0.037 0.000 0.217 26 A C 1.956 179.521 177.584 -0.031 0.000 1.186 26 A CA 2.185 54.193 52.037 -0.049 0.000 0.624 26 A CB -0.660 18.322 19.000 -0.030 0.000 0.822 26 A HN 0.414 nan 8.150 nan 0.000 0.444 27 D N -0.134 120.247 120.400 -0.032 0.000 2.117 27 D HA -0.106 4.511 4.640 -0.037 0.000 0.197 27 D C 1.872 178.162 176.300 -0.017 0.000 0.987 27 D CA 0.976 54.964 54.000 -0.019 0.000 0.829 27 D CB -0.346 40.442 40.800 -0.019 0.000 0.961 27 D HN 0.483 nan 8.370 nan 0.000 0.460 28 I N 0.565 121.119 120.570 -0.027 0.000 2.226 28 I HA -0.239 3.909 4.170 -0.037 0.000 0.245 28 I C 2.620 178.733 176.117 -0.007 0.000 1.100 28 I CA 0.791 62.080 61.300 -0.017 0.000 1.374 28 I CB -0.052 37.933 38.000 -0.025 0.000 1.057 28 I HN -0.054 nan 8.210 nan 0.000 0.413 29 R N 0.978 121.465 120.500 -0.023 0.000 2.081 29 R HA -0.190 4.128 4.340 -0.037 0.000 0.235 29 R C 2.295 178.604 176.300 0.014 0.000 1.131 29 R CA 1.675 57.772 56.100 -0.005 0.000 0.960 29 R CB -0.203 30.088 30.300 -0.014 0.000 0.856 29 R HN 0.355 nan 8.270 nan 0.000 0.436 30 A N 0.289 123.115 122.820 0.010 0.000 1.930 30 A HA -0.031 4.267 4.320 -0.037 0.000 0.217 30 A C 2.225 179.820 177.584 0.018 0.000 1.175 30 A CA 1.579 53.626 52.037 0.017 0.000 0.627 30 A CB -0.499 18.508 19.000 0.013 0.000 0.815 30 A HN 0.533 nan 8.150 nan 0.000 0.443 31 A N -1.182 121.647 122.820 0.015 0.000 1.911 31 A HA 0.568 4.866 4.320 -0.037 0.000 0.212 31 A C 1.352 178.952 177.584 0.028 0.000 1.189 31 A CA 1.331 53.379 52.037 0.019 0.000 0.639 31 A CB -0.222 18.787 19.000 0.014 0.000 0.839 31 A HN 1.341 nan 8.150 nan 0.000 0.449 32 A N -0.505 122.334 122.820 0.032 0.000 3.266 32 A HA 0.579 4.877 4.320 -0.037 0.000 0.310 32 A C -2.040 175.579 177.584 0.058 0.000 1.066 32 A CA -0.791 51.276 52.037 0.050 0.000 0.839 32 A CB 0.441 19.476 19.000 0.058 0.000 1.192 32 A HN 0.146 nan 8.150 nan 0.000 0.496 33 P HA -0.007 nan 4.420 nan 0.000 0.228 33 P C 0.141 177.481 177.300 0.066 0.000 1.151 33 P CA 0.994 64.124 63.100 0.050 0.000 0.770 33 P CB 0.228 31.952 31.700 0.039 0.000 0.786 34 V N -0.764 119.200 119.914 0.082 0.000 2.482 34 V HA 0.494 4.592 4.120 -0.037 0.000 0.295 34 V C -0.044 176.193 176.094 0.239 0.000 1.026 34 V CA -0.216 62.160 62.300 0.126 0.000 0.856 34 V CB 1.851 33.678 31.823 0.007 0.000 1.001 34 V HN -0.036 nan 8.190 nan 0.000 0.424 35 T N 4.052 118.818 114.554 0.352 0.000 2.762 35 T HA 0.537 4.865 4.350 -0.037 0.000 0.301 35 T C -1.315 173.539 174.700 0.256 0.000 1.299 35 T CA -0.750 61.539 62.100 0.316 0.000 1.005 35 T CB 1.847 70.800 68.868 0.142 0.000 1.377 35 T HN 0.491 nan 8.240 nan 0.000 0.504 36 R N 0.999 121.490 120.500 -0.014 0.000 2.368 36 R HA 0.850 5.168 4.340 -0.037 0.000 0.302 36 R C -0.554 175.664 176.300 -0.136 0.000 1.002 36 R CA -0.516 55.443 56.100 -0.234 0.000 0.929 36 R CB 1.169 31.228 30.300 -0.402 0.000 1.073 36 R HN 0.754 nan 8.270 nan 0.000 0.464 37 A N 1.223 123.958 122.820 -0.141 0.000 2.587 37 A HA 0.589 4.887 4.320 -0.037 0.000 0.293 37 A C -0.868 176.550 177.584 -0.277 0.000 1.087 37 A CA -0.593 51.290 52.037 -0.256 0.000 0.692 37 A CB 1.792 20.530 19.000 -0.437 0.000 1.291 37 A HN 0.500 nan 8.150 nan 0.000 0.407 38 T N 1.623 115.988 114.554 -0.316 0.000 2.767 38 T HA 0.595 4.923 4.350 -0.037 0.000 0.288 38 T C -0.688 173.783 174.700 -0.381 0.000 0.963 38 T CA 0.368 62.331 62.100 -0.230 0.000 1.019 38 T CB -0.099 68.688 68.868 -0.135 0.000 0.923 38 T HN 0.319 nan 8.240 nan 0.000 0.468 39 F N 0.772 120.583 119.950 -0.232 0.000 2.411 39 F HA 0.315 4.820 4.527 -0.036 0.000 0.324 39 F C 2.226 177.965 175.800 -0.103 0.000 1.086 39 F CA -0.844 57.031 58.000 -0.208 0.000 1.028 39 F CB 0.485 39.281 39.000 -0.341 0.000 1.284 39 F HN 0.481 nan 8.300 nan 0.000 0.501 40 T N -0.503 114.111 114.554 0.100 0.000 2.721 40 T HA -0.212 4.115 4.350 -0.037 0.000 0.268 40 T C 1.996 176.742 174.700 0.077 0.000 1.038 40 T CA 2.017 64.155 62.100 0.064 0.000 1.145 40 T CB -0.455 68.447 68.868 0.055 0.000 0.858 40 T HN 0.627 nan 8.240 nan 0.000 0.459 41 S N 0.266 116.043 115.700 0.129 0.000 2.507 41 S HA 0.226 4.674 4.470 -0.037 0.000 0.235 41 S C 1.906 176.577 174.600 0.118 0.000 0.988 41 S CA 0.860 59.132 58.200 0.119 0.000 0.944 41 S CB -0.381 62.903 63.200 0.140 0.000 0.762 41 S HN 0.787 nan 8.310 nan 0.000 0.526 42 G N 1.052 109.924 108.800 0.119 0.000 2.176 42 G HA2 -0.237 3.701 3.960 -0.037 0.000 0.232 42 G HA3 -0.237 3.701 3.960 -0.037 0.000 0.232 42 G C -0.030 174.938 174.900 0.113 0.000 0.986 42 G CA 0.131 45.278 45.100 0.079 0.000 0.643 42 G HN 1.115 nan 8.290 nan 0.000 0.522 43 H N 0.172 119.260 119.070 0.030 0.000 2.483 43 H HA 0.819 5.353 4.556 -0.036 0.000 0.338 43 H C -0.002 175.375 175.328 0.082 0.000 1.152 43 H CA -0.437 55.626 56.048 0.024 0.000 1.264 43 H CB 1.143 30.901 29.762 -0.007 0.000 1.510 43 H HN 0.302 nan 8.280 nan 0.000 0.530 44 E N 1.169 121.298 120.200 -0.119 0.000 2.277 44 E HA 0.596 4.924 4.350 -0.037 0.000 0.274 44 E C -0.865 175.604 176.600 -0.219 0.000 1.022 44 E CA -0.828 55.483 56.400 -0.148 0.000 0.853 44 E CB 1.666 31.289 29.700 -0.129 0.000 1.086 44 E HN 0.786 nan 8.360 nan 0.000 0.397 45 A N 1.845 124.590 122.820 -0.125 0.000 2.599 45 A HA 0.404 4.702 4.320 -0.037 0.000 0.290 45 A C -2.021 175.528 177.584 -0.059 0.000 1.101 45 A CA -0.893 51.052 52.037 -0.154 0.000 0.674 45 A CB 0.497 19.271 19.000 -0.377 0.000 1.277 45 A HN 0.615 nan 8.150 nan 0.000 0.419 46 W N 0.368 121.699 121.300 0.051 0.000 2.356 46 W HA 0.478 5.115 4.660 -0.038 0.000 0.311 46 W C 0.070 176.658 176.519 0.114 0.000 1.328 46 W CA 0.277 57.664 57.345 0.070 0.000 1.251 46 W CB 0.989 30.464 29.460 0.025 0.000 1.280 46 W HN 0.528 nan 8.180 nan 0.000 0.524 47 L N 6.092 127.567 121.223 0.421 0.000 2.264 47 L HA 0.586 4.904 4.340 -0.037 0.000 0.289 47 L C -0.743 176.299 176.870 0.286 0.000 1.044 47 L CA -0.480 54.603 54.840 0.404 0.000 0.807 47 L CB 0.758 43.007 42.059 0.317 0.000 1.192 47 L HN 0.161 nan 8.230 nan 0.000 0.425 48 V N 4.673 124.726 119.914 0.232 0.000 2.444 48 V HA 0.445 4.543 4.120 -0.037 0.000 0.294 48 V C 0.675 176.856 176.094 0.145 0.000 1.022 48 V CA 0.225 62.606 62.300 0.134 0.000 0.850 48 V CB 1.212 33.054 31.823 0.032 0.000 0.992 48 V HN 0.918 nan 8.190 nan 0.000 0.426 49 T N 0.180 114.794 114.554 0.100 0.000 2.958 49 T HA 0.248 4.576 4.350 -0.037 0.000 0.256 49 T C 0.932 175.660 174.700 0.047 0.000 0.983 49 T CA 0.483 62.626 62.100 0.071 0.000 0.924 49 T CB 0.496 69.360 68.868 -0.006 0.000 1.136 49 T HN 0.781 nan 8.240 nan 0.000 0.506 50 G N 0.221 109.047 108.800 0.044 0.000 2.467 50 G HA2 0.387 4.325 3.960 -0.037 0.000 0.257 50 G HA3 0.387 4.325 3.960 -0.037 0.000 0.257 50 G C 0.191 175.126 174.900 0.058 0.000 1.227 50 G CA -0.552 44.585 45.100 0.061 0.000 0.835 50 G HN 0.256 nan 8.290 nan 0.000 0.556 51 Y N 0.657 120.936 120.300 -0.034 0.000 2.145 51 Y HA -0.205 4.323 4.550 -0.037 0.000 0.286 51 Y C 2.638 178.465 175.900 -0.121 0.000 1.145 51 Y CA 2.533 60.568 58.100 -0.107 0.000 1.148 51 Y CB 0.094 38.481 38.460 -0.122 0.000 0.981 51 Y HN 0.723 nan 8.280 nan 0.000 0.507 52 E N -0.125 120.147 120.200 0.121 0.000 2.085 52 E HA -0.265 4.063 4.350 -0.037 0.000 0.194 52 E C 1.759 178.306 176.600 -0.088 0.000 0.994 52 E CA 1.806 58.220 56.400 0.023 0.000 0.801 52 E CB -0.025 29.723 29.700 0.081 0.000 0.743 52 E HN 0.581 nan 8.360 nan 0.000 0.453 53 E N -0.177 119.987 120.200 -0.060 0.000 2.107 53 E HA -0.093 4.235 4.350 -0.037 0.000 0.191 53 E C 2.071 178.600 176.600 -0.119 0.000 0.982 53 E CA 0.846 57.204 56.400 -0.070 0.000 0.809 53 E CB -0.038 29.638 29.700 -0.040 0.000 0.756 53 E HN 0.094 nan 8.360 nan 0.000 0.459 54 V N 1.043 120.869 119.914 -0.147 0.000 2.287 54 V HA -0.288 3.810 4.120 -0.037 0.000 0.248 54 V C 2.440 178.395 176.094 -0.232 0.000 1.053 54 V CA 2.125 64.322 62.300 -0.172 0.000 1.027 54 V CB -0.432 31.298 31.823 -0.155 0.000 0.646 54 V HN 0.213 nan 8.190 nan 0.000 0.447 55 R N 0.207 120.465 120.500 -0.403 0.000 2.091 55 R HA -0.176 4.142 4.340 -0.037 0.000 0.238 55 R C 2.260 178.474 176.300 -0.144 0.000 1.136 55 R CA 1.772 57.592 56.100 -0.466 0.000 0.959 55 R CB -0.447 29.366 30.300 -0.812 0.000 0.856 55 R HN 0.484 nan 8.270 nan 0.000 0.437 56 A N 1.129 123.889 122.820 -0.100 0.000 1.930 56 A HA -0.144 4.154 4.320 -0.037 0.000 0.217 56 A C 2.025 179.644 177.584 0.059 0.000 1.175 56 A CA 1.204 53.250 52.037 0.015 0.000 0.627 56 A CB -0.548 18.456 19.000 0.008 0.000 0.815 56 A HN 0.413 nan 8.150 nan 0.000 0.443 57 L N -0.085 121.117 121.223 -0.034 0.000 1.994 57 L HA -0.107 4.211 4.340 -0.037 0.000 0.208 57 L C 2.230 179.108 176.870 0.012 0.000 1.071 57 L CA 1.863 56.626 54.840 -0.128 0.000 0.745 57 L CB -0.620 41.247 42.059 -0.320 0.000 0.892 57 L HN 0.380 nan 8.230 nan 0.000 0.431 58 L N -0.473 120.772 121.223 0.036 0.000 2.083 58 L HA -0.176 4.142 4.340 -0.037 0.000 0.209 58 L C 2.798 179.780 176.870 0.186 0.000 1.083 58 L CA 1.534 56.445 54.840 0.118 0.000 0.752 58 L CB -0.631 41.522 42.059 0.156 0.000 0.899 58 L HN 0.369 nan 8.230 nan 0.000 0.433 59 R N 0.145 120.795 120.500 0.250 0.000 2.148 59 R HA -0.126 4.192 4.340 -0.037 0.000 0.227 59 R C 0.430 176.810 176.300 0.133 0.000 1.103 59 R CA 0.783 56.998 56.100 0.191 0.000 0.983 59 R CB -0.004 30.474 30.300 0.296 0.000 0.874 59 R HN 0.145 nan 8.270 nan 0.000 0.451 60 D N 0.429 120.943 120.400 0.190 0.000 2.347 60 D HA 0.001 4.619 4.640 -0.037 0.000 0.235 60 D C 0.495 176.896 176.300 0.168 0.000 1.149 60 D CA -0.061 54.048 54.000 0.183 0.000 0.850 60 D CB 1.671 42.643 40.800 0.286 0.000 1.061 60 D HN 0.220 nan 8.370 nan 0.000 0.487 61 S N 1.655 117.399 115.700 0.074 0.000 2.595 61 S HA -0.105 4.342 4.470 -0.037 0.000 0.235 61 S C 1.585 176.180 174.600 -0.008 0.000 0.974 61 S CA 0.217 58.449 58.200 0.053 0.000 0.942 61 S CB -0.044 63.172 63.200 0.027 0.000 0.766 61 S HN 0.282 nan 8.310 nan 0.000 0.536 62 S N 0.807 116.440 115.700 -0.113 0.000 2.507 62 S HA 0.204 4.652 4.470 -0.037 0.000 0.235 62 S C -0.110 174.232 174.600 -0.430 0.000 0.988 62 S CA 0.378 58.390 58.200 -0.313 0.000 0.944 62 S CB -0.337 62.552 63.200 -0.519 0.000 0.762 62 S HN 0.637 nan 8.310 nan 0.000 0.526 63 F N 2.096 122.044 119.950 -0.003 0.000 2.375 63 F HA 0.385 4.889 4.527 -0.038 0.000 0.361 63 F C 0.551 176.336 175.800 -0.025 0.000 1.117 63 F CA -0.894 57.098 58.000 -0.014 0.000 1.037 63 F CB 1.086 40.075 39.000 -0.019 0.000 1.192 63 F HN -0.104 nan 8.300 nan 0.000 0.452 64 S N 2.519 118.286 115.700 0.112 0.000 2.541 64 S HA 0.637 5.085 4.470 -0.037 0.000 0.283 64 S C -0.484 174.087 174.600 -0.049 0.000 1.196 64 S CA -0.802 57.416 58.200 0.030 0.000 1.062 64 S CB 1.459 64.674 63.200 0.025 0.000 1.009 64 S HN 0.322 nan 8.310 nan 0.000 0.502 65 V N 4.128 123.913 119.914 -0.215 0.000 2.521 65 V HA 0.111 4.209 4.120 -0.037 0.000 0.286 65 V C 1.113 177.108 176.094 -0.165 0.000 1.034 65 V CA 0.244 62.373 62.300 -0.285 0.000 1.045 65 V CB 0.591 32.066 31.823 -0.580 0.000 0.974 65 V HN 1.039 nan 8.190 nan 0.000 0.480 66 Q N 3.109 122.839 119.800 -0.117 0.000 2.390 66 Q HA 0.225 4.543 4.340 -0.037 0.000 0.216 66 Q C -0.344 175.626 176.000 -0.051 0.000 0.916 66 Q CA 0.522 56.293 55.803 -0.052 0.000 0.911 66 Q CB 1.289 30.009 28.738 -0.030 0.000 1.035 66 Q HN 0.618 nan 8.270 nan 0.000 0.541 67 V N 2.980 122.824 119.914 -0.117 0.000 2.443 67 V HA 0.325 4.423 4.120 -0.037 0.000 0.293 67 V C -2.454 173.497 176.094 -0.239 0.000 1.021 67 V CA -1.916 60.307 62.300 -0.129 0.000 0.848 67 V CB 1.492 33.279 31.823 -0.060 0.000 0.998 67 V HN 0.053 nan 8.190 nan 0.000 0.424 68 P HA 0.115 nan 4.420 nan 0.000 0.272 68 P C -0.033 177.177 177.300 -0.151 0.000 1.240 68 P CA -0.331 62.552 63.100 -0.362 0.000 0.791 68 P CB 0.308 31.646 31.700 -0.603 0.000 0.978 69 H N 1.213 120.175 119.070 -0.180 0.000 3.195 69 H HA -0.102 4.430 4.556 -0.039 0.000 0.302 69 H C 1.259 176.631 175.328 0.073 0.000 0.950 69 H CA 0.648 56.667 56.048 -0.048 0.000 1.398 69 H CB 0.644 30.351 29.762 -0.092 0.000 1.377 69 H HN 0.461 nan 8.280 nan 0.000 0.572 70 A N 5.437 128.138 122.820 -0.199 0.000 1.933 70 A HA -0.165 4.133 4.320 -0.037 0.000 0.218 70 A C 2.331 180.012 177.584 0.160 0.000 1.175 70 A CA 1.111 53.146 52.037 -0.003 0.000 0.628 70 A CB -0.162 18.803 19.000 -0.058 0.000 0.814 70 A HN 0.614 nan 8.150 nan 0.000 0.444 71 L N -1.092 120.230 121.223 0.165 0.000 2.478 71 L HA 0.010 4.328 4.340 -0.037 0.000 0.223 71 L C 1.531 178.518 176.870 0.195 0.000 1.140 71 L CA 1.253 56.206 54.840 0.188 0.000 0.842 71 L CB -0.735 41.370 42.059 0.075 0.000 0.953 71 L HN 0.460 nan 8.230 nan 0.000 0.452 72 H N -2.077 117.140 119.070 0.246 0.000 2.539 72 H HA 0.196 4.729 4.556 -0.039 0.000 0.269 72 H C 0.536 175.956 175.328 0.154 0.000 0.980 72 H CA 0.345 56.495 56.048 0.169 0.000 1.152 72 H CB 0.067 29.903 29.762 0.124 0.000 1.407 72 H HN 0.234 nan 8.280 nan 0.000 0.564 73 T N -1.609 113.111 114.554 0.277 0.000 2.908 73 T HA 0.548 4.876 4.350 -0.037 0.000 0.290 73 T C -0.397 174.442 174.700 0.232 0.000 1.034 73 T CA -1.156 61.113 62.100 0.282 0.000 1.010 73 T CB 2.910 71.982 68.868 0.340 0.000 1.068 73 T HN -0.125 nan 8.240 nan 0.000 0.481 74 Q N 1.198 121.119 119.800 0.202 0.000 2.377 74 Q HA 0.331 4.648 4.340 -0.037 0.000 0.271 74 Q C 0.285 176.348 176.000 0.104 0.000 1.077 74 Q CA -0.741 55.137 55.803 0.126 0.000 0.820 74 Q CB 2.141 30.931 28.738 0.088 0.000 1.347 74 Q HN 0.757 nan 8.270 nan 0.000 0.444 75 D N 1.269 121.703 120.400 0.056 0.000 2.653 75 D HA -0.276 4.342 4.640 -0.037 0.000 0.199 75 D C 1.184 177.488 176.300 0.007 0.000 1.042 75 D CA 2.928 56.945 54.000 0.029 0.000 0.876 75 D CB 0.139 40.939 40.800 0.000 0.000 1.010 75 D HN 0.875 nan 8.370 nan 0.000 0.473 76 G N -2.183 106.612 108.800 -0.008 0.000 3.532 76 G HA2 -0.174 3.764 3.960 -0.037 0.000 0.196 76 G HA3 -0.174 3.764 3.960 -0.037 0.000 0.196 76 G C -0.108 174.793 174.900 0.001 0.000 2.074 76 G CA 0.082 45.184 45.100 0.004 0.000 1.323 76 G HN 0.369 nan 8.290 nan 0.000 0.439 77 V N 2.547 122.472 119.914 0.018 0.000 2.881 77 V HA 0.559 4.657 4.120 -0.037 0.000 0.303 77 V C 1.614 177.684 176.094 -0.041 0.000 1.070 77 V CA -0.546 61.763 62.300 0.014 0.000 1.074 77 V CB 1.536 33.401 31.823 0.071 0.000 1.012 77 V HN 0.455 nan 8.190 nan 0.000 0.482 84 R N 0.623 121.136 120.500 0.022 0.000 2.486 84 R HA 0.361 4.679 4.340 -0.037 0.000 0.303 84 R C 1.320 177.428 176.300 -0.320 0.000 0.958 84 R CA 1.034 57.133 56.100 -0.002 0.000 1.077 84 R CB -0.297 30.104 30.300 0.169 0.000 0.921 84 R HN 2.097 nan 8.270 nan 0.000 0.406 85 G N 1.103 109.576 108.800 -0.545 0.000 2.195 85 G HA2 -0.360 3.578 3.960 -0.037 0.000 0.246 85 G HA3 -0.360 3.578 3.960 -0.037 0.000 0.246 85 G C 0.801 175.418 174.900 -0.472 0.000 0.984 85 G CA 0.545 44.965 45.100 -1.134 0.000 0.633 85 G HN 0.616 nan 8.290 nan 0.000 0.525 86 S N -0.001 115.586 115.700 -0.189 0.000 2.478 86 S HA 0.396 4.843 4.470 -0.037 0.000 0.222 86 S C 1.981 176.603 174.600 0.037 0.000 1.008 86 S CA 1.118 59.307 58.200 -0.019 0.000 0.928 86 S CB 0.017 63.293 63.200 0.127 0.000 0.781 86 S HN 1.389 nan 8.310 nan 0.000 0.518 87 L N -1.709 119.544 121.223 0.049 0.000 3.363 87 L HA -0.294 4.024 4.340 -0.037 0.000 0.346 87 L C 1.755 178.743 176.870 0.197 0.000 3.762 87 L CA 1.399 56.329 54.840 0.151 0.000 1.796 87 L CB -1.822 40.300 42.059 0.105 0.000 3.000 87 L HN 0.331 nan 8.230 nan 0.000 0.779 88 L N -1.176 120.067 121.223 0.033 0.000 2.012 88 L HA -0.134 4.184 4.340 -0.037 0.000 0.210 88 L C 1.483 178.153 176.870 -0.333 0.000 1.073 88 L CA 2.302 57.003 54.840 -0.231 0.000 0.748 88 L CB -0.777 41.020 42.059 -0.437 0.000 0.891 88 L HN 0.396 nan 8.230 nan 0.000 0.431 89 W N 0.227 121.567 121.300 0.067 0.000 2.564 89 W HA 0.384 5.031 4.660 -0.021 0.000 0.414 89 W C 0.195 176.746 176.519 0.053 0.000 0.700 89 W CA -0.364 57.007 57.345 0.043 0.000 2.430 89 W CB -0.085 29.391 29.460 0.026 0.000 1.529 89 W HN 0.081 nan 8.180 nan 0.000 0.795 90 Q N 1.156 121.087 119.800 0.219 0.000 2.290 90 Q HA 0.138 4.456 4.340 -0.037 0.000 0.269 90 Q C -0.657 175.450 176.000 0.178 0.000 1.016 90 Q CA -0.707 55.218 55.803 0.204 0.000 0.754 90 Q CB 2.284 31.156 28.738 0.223 0.000 1.247 90 Q HN -0.027 nan 8.270 nan 0.000 0.451 91 D N 2.058 122.544 120.400 0.144 0.000 2.362 91 D HA 0.043 4.661 4.640 -0.037 0.000 0.242 91 D C 0.121 176.500 176.300 0.132 0.000 1.132 91 D CA 0.167 54.235 54.000 0.115 0.000 0.907 91 D CB 0.909 41.762 40.800 0.088 0.000 1.195 91 D HN 0.268 nan 8.370 nan 0.000 0.429 92 E N 1.178 121.445 120.200 0.113 0.000 2.383 92 E HA 0.098 4.426 4.350 -0.037 0.000 0.264 92 E C -1.460 175.188 176.600 0.079 0.000 1.050 92 E CA -1.150 55.316 56.400 0.109 0.000 0.896 92 E CB 0.843 30.593 29.700 0.084 0.000 0.982 92 E HN 0.261 nan 8.360 nan 0.000 0.424 93 P HA 0.151 nan 4.420 nan 0.000 0.261 93 P C 0.306 177.655 177.300 0.081 0.000 1.268 93 P CA 0.175 63.319 63.100 0.074 0.000 0.833 93 P CB 0.605 32.333 31.700 0.048 0.000 1.231 94 E N -0.341 119.914 120.200 0.092 0.000 2.110 94 E HA -0.210 4.117 4.350 -0.037 0.000 0.193 94 E C 1.923 178.578 176.600 0.092 0.000 0.988 94 E CA 1.123 57.578 56.400 0.092 0.000 0.804 94 E CB -0.889 28.870 29.700 0.099 0.000 0.745 94 E HN 0.471 nan 8.360 nan 0.000 0.458 95 H N 0.042 119.140 119.070 0.047 0.000 2.289 95 H HA -0.140 4.393 4.556 -0.039 0.000 0.296 95 H C 1.799 177.123 175.328 -0.006 0.000 1.091 95 H CA 2.515 58.578 56.048 0.025 0.000 1.274 95 H CB -0.358 29.418 29.762 0.024 0.000 1.364 95 H HN 0.074 nan 8.280 nan 0.000 0.490 96 T N -0.436 114.103 114.554 -0.025 0.000 2.684 96 T HA -0.216 4.112 4.350 -0.037 0.000 0.267 96 T C 2.315 176.958 174.700 -0.096 0.000 1.036 96 T CA 2.041 64.095 62.100 -0.075 0.000 1.148 96 T CB -0.554 68.332 68.868 0.029 0.000 0.863 96 T HN 0.647 nan 8.240 nan 0.000 0.436 97 S N 1.543 117.224 115.700 -0.031 0.000 2.406 97 S HA -0.092 4.356 4.470 -0.037 0.000 0.228 97 S C 1.590 176.201 174.600 0.019 0.000 1.020 97 S CA 0.878 59.075 58.200 -0.005 0.000 0.965 97 S CB -0.355 62.856 63.200 0.019 0.000 0.798 97 S HN 0.320 nan 8.310 nan 0.000 0.488 98 D N 1.733 122.155 120.400 0.036 0.000 2.149 98 D HA -0.012 4.606 4.640 -0.037 0.000 0.201 98 D C 2.058 178.393 176.300 0.059 0.000 0.972 98 D CA 0.911 55.001 54.000 0.150 0.000 0.835 98 D CB -0.379 40.506 40.800 0.142 0.000 0.966 98 D HN 0.455 nan 8.370 nan 0.000 0.476 99 R N 0.887 121.299 120.500 -0.148 0.000 2.091 99 R HA -0.122 4.196 4.340 -0.037 0.000 0.238 99 R C 2.077 178.349 176.300 -0.047 0.000 1.136 99 R CA 1.206 57.208 56.100 -0.163 0.000 0.959 99 R CB 0.097 30.161 30.300 -0.393 0.000 0.856 99 R HN -0.072 nan 8.270 nan 0.000 0.437 100 K N 0.681 121.052 120.400 -0.048 0.000 2.057 100 K HA -0.147 4.151 4.320 -0.037 0.000 0.207 100 K C 2.110 178.720 176.600 0.017 0.000 1.049 100 K CA 1.389 57.666 56.287 -0.018 0.000 0.931 100 K CB -0.226 32.259 32.500 -0.025 0.000 0.714 100 K HN 0.255 nan 8.250 nan 0.000 0.440 101 L N 0.838 122.086 121.223 0.041 0.000 1.989 101 L HA -0.224 4.094 4.340 -0.037 0.000 0.211 101 L C 2.638 179.569 176.870 0.102 0.000 1.071 101 L CA 1.074 55.943 54.840 0.049 0.000 0.749 101 L CB -0.429 41.647 42.059 0.029 0.000 0.890 101 L HN 0.236 nan 8.230 nan 0.000 0.431 102 L N -0.373 120.960 121.223 0.183 0.000 2.012 102 L HA -0.234 4.084 4.340 -0.037 0.000 0.210 102 L C 2.629 179.607 176.870 0.180 0.000 1.073 102 L CA 1.636 56.597 54.840 0.202 0.000 0.748 102 L CB -0.393 41.774 42.059 0.181 0.000 0.891 102 L HN 0.304 nan 8.230 nan 0.000 0.431 103 A N -0.956 121.939 122.820 0.125 0.000 2.125 103 A HA -0.191 4.106 4.320 -0.037 0.000 0.219 103 A C 2.196 179.815 177.584 0.058 0.000 1.156 103 A CA 1.085 53.177 52.037 0.091 0.000 0.671 103 A CB -0.360 18.659 19.000 0.031 0.000 0.794 103 A HN 0.257 nan 8.150 nan 0.000 0.459 104 K N -0.346 120.087 120.400 0.056 0.000 2.148 104 K HA -0.085 4.213 4.320 -0.037 0.000 0.204 104 K C 1.168 177.795 176.600 0.045 0.000 1.050 104 K CA 1.261 57.567 56.287 0.032 0.000 0.942 104 K CB 0.092 32.603 32.500 0.018 0.000 0.724 104 K HN 0.552 nan 8.250 nan 0.000 0.446 105 E N -1.513 118.741 120.200 0.089 0.000 2.364 105 E HA 0.017 4.345 4.350 -0.037 0.000 0.203 105 E C 0.209 176.922 176.600 0.188 0.000 0.888 105 E CA -0.126 56.339 56.400 0.108 0.000 0.989 105 E CB 0.040 29.800 29.700 0.099 0.000 0.985 105 E HN 0.110 nan 8.360 nan 0.000 0.499 106 F N 4.235 124.209 119.950 0.040 0.000 2.605 106 F HA 0.108 4.616 4.527 -0.031 0.000 0.352 106 F C 0.281 176.093 175.800 0.019 0.000 1.236 106 F CA -0.347 57.679 58.000 0.043 0.000 1.267 106 F CB 0.057 39.096 39.000 0.064 0.000 1.632 106 F HN -0.212 nan 8.300 nan 0.000 0.639 107 T N -0.453 114.020 114.554 -0.135 0.000 2.944 107 T HA 0.258 4.586 4.350 -0.037 0.000 0.284 107 T C 1.138 175.669 174.700 -0.283 0.000 1.010 107 T CA -0.811 61.182 62.100 -0.178 0.000 1.025 107 T CB 1.779 70.602 68.868 -0.076 0.000 1.079 107 T HN 0.093 nan 8.240 nan 0.000 0.516 108 V N 1.055 120.834 119.914 -0.226 0.000 2.407 108 V HA -0.129 3.969 4.120 -0.037 0.000 0.248 108 V C 2.974 178.987 176.094 -0.136 0.000 1.055 108 V CA 2.171 64.350 62.300 -0.202 0.000 1.049 108 V CB -1.059 30.675 31.823 -0.148 0.000 0.662 108 V HN 0.956 nan 8.190 nan 0.000 0.455 109 R N 0.485 120.927 120.500 -0.096 0.000 2.096 109 R HA -0.247 4.071 4.340 -0.037 0.000 0.240 109 R C 2.491 178.761 176.300 -0.050 0.000 1.139 109 R CA 2.285 58.349 56.100 -0.059 0.000 0.952 109 R CB -0.383 29.893 30.300 -0.040 0.000 0.854 109 R HN 0.443 nan 8.270 nan 0.000 0.436 110 R N 0.076 120.545 120.500 -0.052 0.000 2.096 110 R HA -0.125 4.192 4.340 -0.037 0.000 0.235 110 R C 2.278 178.567 176.300 -0.018 0.000 1.127 110 R CA 2.069 58.164 56.100 -0.009 0.000 0.968 110 R CB -0.165 30.163 30.300 0.046 0.000 0.861 110 R HN 0.322 nan 8.270 nan 0.000 0.440 111 M N 0.100 119.644 119.600 -0.093 0.000 2.099 111 M HA -0.186 4.271 4.480 -0.037 0.000 0.262 111 M C 2.356 178.629 176.300 -0.046 0.000 1.067 111 M CA 1.707 56.958 55.300 -0.081 0.000 1.124 111 M CB -0.330 32.157 32.600 -0.187 0.000 1.353 111 M HN 0.185 nan 8.290 nan 0.000 0.410 112 Q N 0.283 120.051 119.800 -0.054 0.000 2.135 112 Q HA -0.142 4.176 4.340 -0.037 0.000 0.204 112 Q C 2.233 178.223 176.000 -0.017 0.000 0.981 112 Q CA 1.653 57.437 55.803 -0.032 0.000 0.856 112 Q CB -0.359 28.360 28.738 -0.032 0.000 0.902 112 Q HN 0.609 nan 8.270 nan 0.000 0.425 113 A N 0.702 123.513 122.820 -0.014 0.000 2.125 113 A HA -0.097 4.201 4.320 -0.037 0.000 0.219 113 A C 1.849 179.433 177.584 -0.000 0.000 1.156 113 A CA 0.803 52.838 52.037 -0.004 0.000 0.671 113 A CB -0.386 18.615 19.000 0.001 0.000 0.794 113 A HN 0.282 nan 8.150 nan 0.000 0.459 114 L N -1.196 120.027 121.223 -0.000 0.000 2.591 114 L HA 0.032 4.350 4.340 -0.037 0.000 0.228 114 L C 2.405 179.271 176.870 -0.007 0.000 1.133 114 L CA -0.045 54.794 54.840 -0.002 0.000 0.880 114 L CB -0.280 41.782 42.059 0.004 0.000 1.033 114 L HN 0.367 nan 8.230 nan 0.000 0.450 115 R N 0.787 121.284 120.500 -0.006 0.000 2.096 115 R HA -0.163 4.155 4.340 -0.037 0.000 0.240 115 R C -0.370 175.929 176.300 -0.002 0.000 1.139 115 R CA 1.667 57.765 56.100 -0.003 0.000 0.952 115 R CB -1.486 28.814 30.300 0.001 0.000 0.854 115 R HN 0.336 nan 8.270 nan 0.000 0.436 116 P HA -0.092 nan 4.420 nan 0.000 0.217 116 P C 0.218 177.516 177.300 -0.003 0.000 1.150 116 P CA 1.386 64.486 63.100 -0.000 0.000 0.832 116 P CB -0.158 31.542 31.700 0.000 0.000 0.787 117 N N -0.069 118.626 118.700 -0.009 0.000 2.084 117 N HA -0.113 4.604 4.740 -0.037 0.000 0.190 117 N C 1.804 177.303 175.510 -0.019 0.000 1.030 117 N CA 1.111 54.151 53.050 -0.016 0.000 0.849 117 N CB -1.010 37.462 38.487 -0.025 0.000 1.012 117 N HN 0.161 nan 8.380 nan 0.000 0.423 118 I N 0.171 120.728 120.570 -0.023 0.000 2.226 118 I HA -0.276 3.872 4.170 -0.037 0.000 0.245 118 I C 2.439 178.548 176.117 -0.015 0.000 1.100 118 I CA 1.036 62.316 61.300 -0.032 0.000 1.374 118 I CB -0.243 37.734 38.000 -0.037 0.000 1.057 118 I HN 0.130 nan 8.210 nan 0.000 0.413 119 Q N 1.254 121.054 119.800 -0.001 0.000 2.061 119 Q HA -0.235 4.082 4.340 -0.037 0.000 0.204 119 Q C 2.226 178.240 176.000 0.023 0.000 0.984 119 Q CA 1.821 57.632 55.803 0.014 0.000 0.846 119 Q CB -0.212 28.535 28.738 0.015 0.000 0.902 119 Q HN 0.225 nan 8.270 nan 0.000 0.421 120 R N -0.505 120.005 120.500 0.016 0.000 2.094 120 R HA -0.129 4.189 4.340 -0.037 0.000 0.239 120 R C 2.305 178.632 176.300 0.044 0.000 1.137 120 R CA 1.981 58.093 56.100 0.021 0.000 0.943 120 R CB -0.470 29.835 30.300 0.008 0.000 0.850 120 R HN 0.370 nan 8.270 nan 0.000 0.433 121 I N -0.363 120.234 120.570 0.046 0.000 2.163 121 I HA -0.302 3.846 4.170 -0.037 0.000 0.243 121 I C 2.179 178.417 176.117 0.203 0.000 1.085 121 I CA 1.194 62.559 61.300 0.110 0.000 1.347 121 I CB -0.268 37.755 38.000 0.038 0.000 1.044 121 I HN 0.050 nan 8.210 nan 0.000 0.408 122 V N 0.682 120.653 119.914 0.095 0.000 2.287 122 V HA -0.317 3.781 4.120 -0.037 0.000 0.248 122 V C 2.123 178.341 176.094 0.207 0.000 1.053 122 V CA 2.065 64.454 62.300 0.148 0.000 1.027 122 V CB -0.653 31.220 31.823 0.082 0.000 0.646 122 V HN 0.422 nan 8.190 nan 0.000 0.447 123 D N -0.330 120.138 120.400 0.112 0.000 2.144 123 D HA -0.170 4.448 4.640 -0.037 0.000 0.199 123 D C 2.212 178.551 176.300 0.064 0.000 0.984 123 D CA 1.331 55.373 54.000 0.069 0.000 0.834 123 D CB -0.105 40.716 40.800 0.035 0.000 0.955 123 D HN 0.586 nan 8.370 nan 0.000 0.465 124 E N -0.277 119.966 120.200 0.071 0.000 2.051 124 E HA -0.186 4.142 4.350 -0.037 0.000 0.192 124 E C 2.026 178.604 176.600 -0.037 0.000 0.991 124 E CA 0.951 57.349 56.400 -0.004 0.000 0.799 124 E CB -0.123 29.550 29.700 -0.045 0.000 0.748 124 E HN 0.450 nan 8.360 nan 0.000 0.449 125 H N 0.177 119.291 119.070 0.073 0.000 2.389 125 H HA -0.041 4.492 4.556 -0.038 0.000 0.299 125 H C 2.016 177.387 175.328 0.073 0.000 1.081 125 H CA 1.091 57.213 56.048 0.123 0.000 1.345 125 H CB -0.032 29.873 29.762 0.238 0.000 1.393 125 H HN 0.059 nan 8.280 nan 0.000 0.520 126 L N 0.088 121.388 121.223 0.128 0.000 2.201 126 L HA -0.144 4.174 4.340 -0.037 0.000 0.212 126 L C 1.702 178.523 176.870 -0.083 0.000 1.105 126 L CA 0.741 55.527 54.840 -0.089 0.000 0.775 126 L CB -0.139 41.820 42.059 -0.168 0.000 0.913 126 L HN 0.273 nan 8.230 nan 0.000 0.440 127 D N 0.528 120.911 120.400 -0.029 0.000 2.084 127 D HA -0.184 4.434 4.640 -0.037 0.000 0.194 127 D C 2.274 178.568 176.300 -0.010 0.000 0.990 127 D CA 1.619 55.606 54.000 -0.021 0.000 0.826 127 D CB -0.120 40.671 40.800 -0.015 0.000 0.971 127 D HN 0.296 nan 8.370 nan 0.000 0.453 128 A N 0.675 123.487 122.820 -0.014 0.000 1.883 128 A HA -0.174 4.123 4.320 -0.037 0.000 0.217 128 A C 2.420 180.022 177.584 0.029 0.000 1.186 128 A CA 1.130 53.168 52.037 0.001 0.000 0.624 128 A CB -0.826 18.163 19.000 -0.018 0.000 0.822 128 A HN 0.200 nan 8.150 nan 0.000 0.444 129 I N 0.191 120.768 120.570 0.011 0.000 2.142 129 I HA -0.305 3.843 4.170 -0.037 0.000 0.240 129 I C 2.621 178.801 176.117 0.105 0.000 1.078 129 I CA 2.012 63.321 61.300 0.016 0.000 1.343 129 I CB -0.386 37.526 38.000 -0.146 0.000 1.046 129 I HN 0.661 nan 8.210 nan 0.000 0.405 130 E N 1.334 121.556 120.200 0.037 0.000 2.358 130 E HA -0.061 4.266 4.350 -0.037 0.000 0.195 130 E C 2.045 178.761 176.600 0.194 0.000 1.010 130 E CA 0.836 57.369 56.400 0.222 0.000 0.856 130 E CB -0.182 29.583 29.700 0.108 0.000 0.795 130 E HN 0.437 nan 8.360 nan 0.000 0.504 131 A N 2.544 125.427 122.820 0.106 0.000 1.933 131 A HA -0.194 4.104 4.320 -0.037 0.000 0.218 131 A C 2.297 179.933 177.584 0.087 0.000 1.175 131 A CA 1.665 53.749 52.037 0.080 0.000 0.628 131 A CB -0.504 18.524 19.000 0.046 0.000 0.814 131 A HN 0.419 nan 8.150 nan 0.000 0.444 132 R N -1.516 119.050 120.500 0.109 0.000 2.223 132 R HA 0.402 4.719 4.340 -0.037 0.000 0.198 132 R C 1.047 177.407 176.300 0.100 0.000 0.984 132 R CA 0.495 56.651 56.100 0.094 0.000 1.018 132 R CB -0.772 29.577 30.300 0.082 0.000 0.945 132 R HN 0.822 nan 8.270 nan 0.000 0.479 133 G N 0.119 109.030 108.800 0.184 0.000 2.825 133 G HA2 0.179 4.117 3.960 -0.037 0.000 0.684 133 G HA3 0.179 4.117 3.960 -0.037 0.000 0.684 133 G C 0.283 175.230 174.900 0.079 0.000 1.528 133 G CA -0.143 44.996 45.100 0.066 0.000 0.963 133 G HN 1.133 nan 8.290 nan 0.000 0.577 134 G N 0.707 109.479 108.800 -0.046 0.000 2.740 134 G HA2 0.396 4.334 3.960 -0.037 0.000 0.267 134 G HA3 0.396 4.334 3.960 -0.037 0.000 0.267 134 G C -1.334 173.421 174.900 -0.242 0.000 0.971 134 G CA 0.407 45.215 45.100 -0.486 0.000 1.288 134 G HN 1.433 nan 8.290 nan 0.000 0.615 135 P HA 0.784 nan 4.420 nan 0.000 0.279 135 P C 0.082 177.429 177.300 0.078 0.000 1.252 135 P CA -0.470 62.615 63.100 -0.024 0.000 0.811 135 P CB 1.948 33.643 31.700 -0.008 0.000 1.035 136 V N -2.461 117.553 119.914 0.167 0.000 3.040 136 V HA 0.479 4.577 4.120 -0.037 0.000 0.312 136 V C -0.722 175.441 176.094 0.114 0.000 1.115 136 V CA -1.082 61.309 62.300 0.151 0.000 0.998 136 V CB 1.831 33.772 31.823 0.196 0.000 1.042 136 V HN 0.508 nan 8.190 nan 0.000 0.433 137 D N 2.086 122.542 120.400 0.093 0.000 2.352 137 D HA 0.230 4.848 4.640 -0.037 0.000 0.245 137 D C 0.664 177.022 176.300 0.096 0.000 1.224 137 D CA -0.226 53.825 54.000 0.085 0.000 0.879 137 D CB 1.340 42.186 40.800 0.076 0.000 1.057 137 D HN 0.556 nan 8.370 nan 0.000 0.491 138 L N 4.422 125.699 121.223 0.090 0.000 2.265 138 L HA -0.088 4.229 4.340 -0.037 0.000 0.215 138 L C 1.916 178.885 176.870 0.165 0.000 1.117 138 L CA 0.976 55.883 54.840 0.112 0.000 0.782 138 L CB -0.120 41.984 42.059 0.075 0.000 0.914 138 L HN 0.449 nan 8.230 nan 0.000 0.441 139 V N -0.690 119.297 119.914 0.122 0.000 2.244 139 V HA -0.298 3.800 4.120 -0.037 0.000 0.244 139 V C 2.511 178.669 176.094 0.107 0.000 1.042 139 V CA 2.017 64.382 62.300 0.107 0.000 1.006 139 V CB -0.525 31.349 31.823 0.085 0.000 0.641 139 V HN 0.428 nan 8.190 nan 0.000 0.446 140 K N 0.410 120.873 120.400 0.105 0.000 2.057 140 K HA -0.174 4.124 4.320 -0.037 0.000 0.206 140 K C 2.052 178.732 176.600 0.133 0.000 1.050 140 K CA 1.935 58.284 56.287 0.104 0.000 0.935 140 K CB -0.277 32.278 32.500 0.091 0.000 0.715 140 K HN 0.675 nan 8.250 nan 0.000 0.439 141 T N -2.638 112.012 114.554 0.160 0.000 3.081 141 T HA 0.051 4.379 4.350 -0.037 0.000 0.255 141 T C 1.124 176.017 174.700 0.321 0.000 1.113 141 T CA 0.280 62.505 62.100 0.209 0.000 1.082 141 T CB 0.066 69.036 68.868 0.169 0.000 0.939 141 T HN 0.274 nan 8.240 nan 0.000 0.506 142 F N 0.275 120.240 119.950 0.025 0.000 1.772 142 F HA 0.604 5.110 4.527 -0.035 0.000 0.237 142 F C 2.150 177.891 175.800 -0.098 0.000 1.224 142 F CA 0.176 58.141 58.000 -0.059 0.000 1.315 142 F CB -0.309 38.657 39.000 -0.058 0.000 1.872 142 F HN 0.018 nan 8.300 nan 0.000 0.307 143 A N 0.749 123.564 122.820 -0.009 0.000 1.902 143 A HA -0.141 4.157 4.320 -0.037 0.000 0.217 143 A C 1.641 179.169 177.584 -0.092 0.000 1.181 143 A CA 2.309 54.279 52.037 -0.112 0.000 0.623 143 A CB -0.882 18.144 19.000 0.042 0.000 0.818 143 A HN 0.533 nan 8.150 nan 0.000 0.443 144 N N -0.421 118.275 118.700 -0.006 0.000 2.416 144 N HA 0.124 4.842 4.740 -0.037 0.000 0.177 144 N C 1.561 177.153 175.510 0.137 0.000 1.036 144 N CA 1.152 54.239 53.050 0.062 0.000 0.901 144 N CB -0.190 38.333 38.487 0.059 0.000 0.976 144 N HN 0.476 nan 8.380 nan 0.000 0.444 145 A N -0.118 122.688 122.820 -0.024 0.000 1.901 145 A HA 0.100 4.398 4.320 -0.037 0.000 0.210 145 A C 2.270 179.681 177.584 -0.290 0.000 1.208 145 A CA 0.445 52.443 52.037 -0.064 0.000 0.644 145 A CB -0.551 18.460 19.000 0.019 0.000 0.863 145 A HN 0.017 nan 8.150 nan 0.000 0.454 146 V N 1.021 120.600 119.914 -0.559 0.000 2.252 146 V HA -0.190 3.908 4.120 -0.037 0.000 0.249 146 V C -0.227 175.674 176.094 -0.322 0.000 1.056 146 V CA 2.794 64.744 62.300 -0.583 0.000 1.022 146 V CB -1.524 29.852 31.823 -0.746 0.000 0.641 146 V HN 0.382 nan 8.190 nan 0.000 0.445 147 P HA -0.113 nan 4.420 nan 0.000 0.217 147 P C 2.018 179.173 177.300 -0.243 0.000 1.150 147 P CA 1.993 64.992 63.100 -0.168 0.000 0.832 147 P CB -0.172 31.514 31.700 -0.024 0.000 0.787 148 S N -1.529 113.931 115.700 -0.399 0.000 2.406 148 S HA -0.090 4.358 4.470 -0.037 0.000 0.228 148 S C 1.996 176.504 174.600 -0.153 0.000 1.020 148 S CA 0.754 58.715 58.200 -0.397 0.000 0.965 148 S CB -1.258 61.556 63.200 -0.645 0.000 0.798 148 S HN 0.047 nan 8.310 nan 0.000 0.488 149 M N 1.381 120.891 119.600 -0.150 0.000 2.254 149 M HA 0.019 4.477 4.480 -0.037 0.000 0.265 149 M C 1.770 177.956 176.300 -0.190 0.000 1.066 149 M CA 0.974 56.197 55.300 -0.130 0.000 1.123 149 M CB -0.264 32.325 32.600 -0.019 0.000 1.388 149 M HN 0.245 nan 8.290 nan 0.000 0.425 150 V N 0.855 120.658 119.914 -0.185 0.000 2.343 150 V HA -0.293 3.805 4.120 -0.037 0.000 0.247 150 V C 2.344 178.292 176.094 -0.243 0.000 1.051 150 V CA 1.372 63.569 62.300 -0.172 0.000 1.036 150 V CB -0.778 30.964 31.823 -0.135 0.000 0.654 150 V HN 0.460 nan 8.190 nan 0.000 0.451 151 I N 0.177 120.555 120.570 -0.319 0.000 2.226 151 I HA -0.200 3.948 4.170 -0.037 0.000 0.245 151 I C 2.737 178.383 176.117 -0.784 0.000 1.100 151 I CA 1.936 62.900 61.300 -0.560 0.000 1.374 151 I CB -1.451 36.232 38.000 -0.528 0.000 1.057 151 I HN 0.404 nan 8.210 nan 0.000 0.413 152 S N 0.932 116.180 115.700 -0.753 0.000 2.365 152 S HA -0.255 4.193 4.470 -0.037 0.000 0.225 152 S C 1.704 176.003 174.600 -0.500 0.000 1.039 152 S CA 2.181 59.756 58.200 -1.042 0.000 1.033 152 S CB -0.195 62.455 63.200 -0.915 0.000 0.887 152 S HN 0.385 nan 8.310 nan 0.000 0.447 153 D N 0.599 120.804 120.400 -0.325 0.000 2.117 153 D HA -0.030 4.588 4.640 -0.037 0.000 0.198 153 D C 1.866 178.105 176.300 -0.102 0.000 0.982 153 D CA 0.843 54.741 54.000 -0.170 0.000 0.828 153 D CB -0.505 40.224 40.800 -0.119 0.000 0.967 153 D HN 0.354 nan 8.370 nan 0.000 0.464 154 L N -0.181 120.963 121.223 -0.131 0.000 2.081 154 L HA -0.155 4.162 4.340 -0.037 0.000 0.212 154 L C 1.281 178.268 176.870 0.195 0.000 1.080 154 L CA 1.562 56.401 54.840 -0.001 0.000 0.754 154 L CB -0.377 41.636 42.059 -0.078 0.000 0.893 154 L HN -0.027 nan 8.230 nan 0.000 0.433 155 F N 0.300 120.190 119.950 -0.101 0.000 2.732 155 F HA 0.402 4.905 4.527 -0.041 0.000 0.303 155 F C 1.946 177.694 175.800 -0.086 0.000 1.110 155 F CA -0.205 57.745 58.000 -0.082 0.000 1.355 155 F CB -1.101 37.852 39.000 -0.078 0.000 1.081 155 F HN 0.213 nan 8.300 nan 0.000 0.565 156 G N 0.717 109.563 108.800 0.077 0.000 2.160 156 G HA2 -0.272 3.666 3.960 -0.037 0.000 0.251 156 G HA3 -0.272 3.666 3.960 -0.037 0.000 0.251 156 G C 0.188 175.080 174.900 -0.014 0.000 1.008 156 G CA 0.213 45.325 45.100 0.019 0.000 0.724 156 G HN 0.144 nan 8.290 nan 0.000 0.514 157 V N 1.855 121.728 119.914 -0.068 0.000 2.485 157 V HA 0.257 4.355 4.120 -0.037 0.000 0.287 157 V C -0.879 175.173 176.094 -0.071 0.000 1.022 157 V CA -0.734 61.511 62.300 -0.091 0.000 1.067 157 V CB 0.689 32.356 31.823 -0.260 0.000 0.967 157 V HN 0.240 nan 8.190 nan 0.000 0.479 158 P HA 0.059 nan 4.420 nan 0.000 0.269 158 P C 0.943 178.229 177.300 -0.023 0.000 1.215 158 P CA -0.136 62.952 63.100 -0.021 0.000 0.780 158 P CB 0.732 32.430 31.700 -0.004 0.000 0.898 159 V N 1.857 121.759 119.914 -0.020 0.000 2.568 159 V HA -0.301 3.797 4.120 -0.037 0.000 0.253 159 V C 1.798 177.891 176.094 -0.002 0.000 1.072 159 V CA 2.047 64.337 62.300 -0.017 0.000 1.084 159 V CB -1.167 30.647 31.823 -0.015 0.000 0.676 159 V HN 0.564 nan 8.190 nan 0.000 0.469 160 E N -0.531 119.672 120.200 0.005 0.000 2.246 160 E HA -0.367 3.961 4.350 -0.037 0.000 0.232 160 E C 2.201 178.817 176.600 0.027 0.000 1.087 160 E CA 2.332 58.742 56.400 0.016 0.000 0.964 160 E CB -0.108 29.603 29.700 0.018 0.000 0.827 160 E HN 0.519 nan 8.360 nan 0.000 0.476 161 R N -3.826 116.700 120.500 0.043 0.000 1.470 161 R HA 0.072 4.390 4.340 -0.037 0.000 0.037 161 R C 1.301 177.654 176.300 0.089 0.000 0.814 161 R CA 0.968 57.104 56.100 0.060 0.000 3.515 161 R CB -0.729 29.594 30.300 0.039 0.000 0.711 161 R HN -0.027 nan 8.270 nan 0.000 0.581 162 R N 0.405 120.937 120.500 0.054 0.000 2.081 162 R HA 0.093 4.411 4.340 -0.037 0.000 0.235 162 R C 1.973 178.346 176.300 0.121 0.000 1.131 162 R CA 1.679 57.820 56.100 0.069 0.000 0.960 162 R CB -0.287 30.024 30.300 0.018 0.000 0.856 162 R HN 0.286 nan 8.270 nan 0.000 0.436 163 A N 1.307 124.178 122.820 0.085 0.000 1.892 163 A HA -0.280 4.018 4.320 -0.037 0.000 0.218 163 A C 2.078 179.721 177.584 0.099 0.000 1.188 163 A CA 1.843 53.928 52.037 0.080 0.000 0.631 163 A CB -0.541 18.492 19.000 0.054 0.000 0.822 163 A HN 0.469 nan 8.150 nan 0.000 0.447 164 E N -1.531 118.733 120.200 0.107 0.000 2.047 164 E HA -0.196 4.132 4.350 -0.037 0.000 0.191 164 E C 1.859 178.532 176.600 0.122 0.000 0.987 164 E CA 1.205 57.665 56.400 0.100 0.000 0.799 164 E CB -0.289 29.469 29.700 0.097 0.000 0.752 164 E HN 0.585 nan 8.360 nan 0.000 0.449 165 F N 1.509 121.476 119.950 0.029 0.000 2.095 165 F HA -0.262 4.250 4.527 -0.025 0.000 0.298 165 F C 2.525 178.335 175.800 0.016 0.000 1.104 165 F CA 1.639 59.655 58.000 0.027 0.000 1.232 165 F CB 0.012 39.024 39.000 0.020 0.000 0.987 165 F HN 0.068 nan 8.300 nan 0.000 0.475 166 Q N 0.354 120.303 119.800 0.248 0.000 2.050 166 Q HA -0.193 4.125 4.340 -0.037 0.000 0.202 166 Q C 1.915 177.963 176.000 0.080 0.000 0.980 166 Q CA 1.808 57.707 55.803 0.159 0.000 0.840 166 Q CB -0.765 28.061 28.738 0.148 0.000 0.898 166 Q HN 0.451 nan 8.270 nan 0.000 0.424 167 D N 0.415 120.855 120.400 0.066 0.000 2.092 167 D HA -0.121 4.497 4.640 -0.037 0.000 0.193 167 D C 2.074 178.381 176.300 0.013 0.000 0.994 167 D CA 0.882 54.908 54.000 0.044 0.000 0.828 167 D CB -0.317 40.508 40.800 0.041 0.000 0.963 167 D HN 0.203 nan 8.370 nan 0.000 0.450 168 I N 0.932 121.484 120.570 -0.030 0.000 2.179 168 I HA -0.272 3.875 4.170 -0.037 0.000 0.242 168 I C 2.404 178.472 176.117 -0.081 0.000 1.088 168 I CA 1.177 62.436 61.300 -0.068 0.000 1.357 168 I CB -0.162 37.770 38.000 -0.113 0.000 1.051 168 I HN -0.060 nan 8.210 nan 0.000 0.409 169 A N 0.413 123.151 122.820 -0.136 0.000 1.902 169 A HA -0.266 4.032 4.320 -0.037 0.000 0.217 169 A C 2.191 179.853 177.584 0.129 0.000 1.181 169 A CA 2.051 54.056 52.037 -0.054 0.000 0.623 169 A CB -0.573 18.331 19.000 -0.160 0.000 0.818 169 A HN 0.472 nan 8.150 nan 0.000 0.443 170 E N 0.857 121.134 120.200 0.128 0.000 2.058 170 E HA -0.107 4.221 4.350 -0.037 0.000 0.194 170 E C 1.893 178.527 176.600 0.057 0.000 0.997 170 E CA 2.023 58.503 56.400 0.133 0.000 0.801 170 E CB -0.695 29.071 29.700 0.109 0.000 0.746 170 E HN 0.433 nan 8.360 nan 0.000 0.450 171 A N 0.018 122.859 122.820 0.035 0.000 2.024 171 A HA -0.129 4.168 4.320 -0.037 0.000 0.220 171 A C 2.200 179.790 177.584 0.010 0.000 1.164 171 A CA 1.901 53.948 52.037 0.017 0.000 0.643 171 A CB -0.625 18.381 19.000 0.009 0.000 0.806 171 A HN 0.419 nan 8.150 nan 0.000 0.451 172 M N -1.208 118.401 119.600 0.016 0.000 2.254 172 M HA 0.113 4.571 4.480 -0.037 0.000 0.265 172 M C 1.969 178.272 176.300 0.005 0.000 1.066 172 M CA 1.503 56.812 55.300 0.016 0.000 1.123 172 M CB -0.465 32.153 32.600 0.032 0.000 1.388 172 M HN 0.412 nan 8.290 nan 0.000 0.425 173 M N -1.661 117.929 119.600 -0.017 0.000 2.506 173 M HA -0.062 4.396 4.480 -0.037 0.000 0.260 173 M C 2.016 178.288 176.300 -0.046 0.000 1.104 173 M CA 0.552 55.809 55.300 -0.072 0.000 1.112 173 M CB -0.147 32.333 32.600 -0.201 0.000 1.401 173 M HN 0.214 nan 8.290 nan 0.000 0.473 174 R N 0.749 121.237 120.500 -0.020 0.000 2.136 174 R HA -0.152 4.166 4.340 -0.037 0.000 0.242 174 R C 0.206 176.503 176.300 -0.005 0.000 1.131 174 R CA 1.524 57.621 56.100 -0.005 0.000 0.937 174 R CB -0.734 29.569 30.300 0.004 0.000 0.863 174 R HN 0.211 nan 8.270 nan 0.000 0.435 175 V N 2.459 122.363 119.914 -0.018 0.000 3.383 175 V HA -0.243 3.855 4.120 -0.037 0.000 0.276 175 V C -0.810 175.290 176.094 0.009 0.000 1.512 175 V CA 1.041 63.327 62.300 -0.023 0.000 1.498 175 V CB -0.775 31.008 31.823 -0.068 0.000 0.827 175 V HN 0.383 nan 8.190 nan 0.000 0.372 176 D N 5.292 125.702 120.400 0.017 0.000 2.316 176 D HA 0.545 5.162 4.640 -0.037 0.000 0.245 176 D C 0.190 176.487 176.300 -0.005 0.000 1.171 176 D CA 0.139 54.139 54.000 -0.001 0.000 0.856 176 D CB 0.802 41.603 40.800 0.002 0.000 1.090 176 D HN 0.710 nan 8.370 nan 0.000 0.476 177 Q N 1.569 121.363 119.800 -0.010 0.000 2.359 177 Q HA 0.213 4.531 4.340 -0.037 0.000 0.274 177 Q C -0.848 175.145 176.000 -0.012 0.000 1.074 177 Q CA -1.070 54.727 55.803 -0.009 0.000 0.810 177 Q CB 2.675 31.408 28.738 -0.008 0.000 1.342 177 Q HN 0.559 nan 8.270 nan 0.000 0.427 178 D N 0.684 121.078 120.400 -0.011 0.000 2.357 178 D HA 0.088 4.706 4.640 -0.037 0.000 0.242 178 D C 0.829 177.121 176.300 -0.014 0.000 1.153 178 D CA 0.458 54.451 54.000 -0.012 0.000 0.918 178 D CB 1.023 41.817 40.800 -0.010 0.000 1.181 178 D HN 0.614 nan 8.370 nan 0.000 0.435 179 A N 2.962 125.773 122.820 -0.015 0.000 1.893 179 A HA -0.269 4.028 4.320 -0.037 0.000 0.222 179 A C 2.290 179.864 177.584 -0.018 0.000 1.309 179 A CA 3.925 55.951 52.037 -0.018 0.000 0.681 179 A CB -1.542 17.447 19.000 -0.018 0.000 0.842 179 A HN 0.943 nan 8.150 nan 0.000 0.468 180 A N -0.727 122.083 122.820 -0.016 0.000 1.848 180 A HA 0.016 4.314 4.320 -0.037 0.000 0.217 180 A C 2.659 180.234 177.584 -0.013 0.000 1.220 180 A CA 3.346 55.374 52.037 -0.015 0.000 0.645 180 A CB -1.543 17.449 19.000 -0.013 0.000 0.842 180 A HN 1.664 nan 8.150 nan 0.000 0.451 181 A N -1.490 121.323 122.820 -0.011 0.000 1.940 181 A HA -0.232 4.066 4.320 -0.037 0.000 0.221 181 A C 2.291 179.869 177.584 -0.010 0.000 1.190 181 A CA 2.872 54.904 52.037 -0.009 0.000 0.647 181 A CB -1.604 17.392 19.000 -0.007 0.000 0.821 181 A HN 0.555 nan 8.150 nan 0.000 0.457 182 T N -0.510 114.037 114.554 -0.012 0.000 2.708 182 T HA -0.134 4.194 4.350 -0.037 0.000 0.266 182 T C 1.808 176.500 174.700 -0.013 0.000 1.037 182 T CA 1.539 63.632 62.100 -0.012 0.000 1.146 182 T CB -0.256 68.603 68.868 -0.014 0.000 0.865 182 T HN 0.660 nan 8.240 nan 0.000 0.435 183 E N 0.824 121.014 120.200 -0.017 0.000 2.072 183 E HA -0.048 4.280 4.350 -0.037 0.000 0.191 183 E C 2.573 179.163 176.600 -0.017 0.000 0.985 183 E CA 0.877 57.265 56.400 -0.020 0.000 0.801 183 E CB -0.192 29.493 29.700 -0.025 0.000 0.750 183 E HN 0.461 nan 8.360 nan 0.000 0.452 184 A N 1.464 124.275 122.820 -0.015 0.000 1.933 184 A HA -0.143 4.155 4.320 -0.037 0.000 0.218 184 A C 2.368 179.946 177.584 -0.010 0.000 1.175 184 A CA 1.691 53.720 52.037 -0.012 0.000 0.628 184 A CB -0.536 18.458 19.000 -0.010 0.000 0.814 184 A HN 0.300 nan 8.150 nan 0.000 0.444 185 A N -0.456 122.358 122.820 -0.009 0.000 1.902 185 A HA 0.125 4.422 4.320 -0.037 0.000 0.217 185 A C 2.422 180.000 177.584 -0.010 0.000 1.181 185 A CA 1.912 53.945 52.037 -0.008 0.000 0.623 185 A CB -1.390 17.607 19.000 -0.005 0.000 0.818 185 A HN 0.728 nan 8.150 nan 0.000 0.443 186 G N -0.611 108.183 108.800 -0.009 0.000 2.418 186 G HA2 -0.230 3.707 3.960 -0.037 0.000 0.217 186 G HA3 -0.230 3.707 3.960 -0.037 0.000 0.217 186 G C 1.641 176.534 174.900 -0.011 0.000 1.158 186 G CA 1.207 46.302 45.100 -0.007 0.000 0.771 186 G HN 0.474 nan 8.290 nan 0.000 0.545 187 M N -0.319 119.272 119.600 -0.014 0.000 2.175 187 M HA 0.027 4.485 4.480 -0.037 0.000 0.264 187 M C 2.732 179.026 176.300 -0.009 0.000 1.063 187 M CA 0.985 56.275 55.300 -0.016 0.000 1.119 187 M CB -0.200 32.388 32.600 -0.020 0.000 1.377 187 M HN 0.121 nan 8.290 nan 0.000 0.415 188 R N 0.283 120.777 120.500 -0.009 0.000 2.092 188 R HA -0.049 4.269 4.340 -0.037 0.000 0.231 188 R C 2.264 178.558 176.300 -0.009 0.000 1.119 188 R CA 1.004 57.101 56.100 -0.006 0.000 0.970 188 R CB -0.338 29.958 30.300 -0.007 0.000 0.864 188 R HN 0.386 nan 8.270 nan 0.000 0.440 189 L N 0.128 121.339 121.223 -0.020 0.000 2.017 189 L HA -0.104 4.213 4.340 -0.037 0.000 0.208 189 L C 2.191 179.062 176.870 0.000 0.000 1.073 189 L CA 1.910 56.730 54.840 -0.034 0.000 0.745 189 L CB -0.983 41.053 42.059 -0.038 0.000 0.894 189 L HN 0.325 nan 8.230 nan 0.000 0.432 190 G N -0.625 108.182 108.800 0.012 0.000 2.513 190 G HA2 -0.311 3.627 3.960 -0.037 0.000 0.219 190 G HA3 -0.311 3.627 3.960 -0.037 0.000 0.219 190 G C 1.465 176.404 174.900 0.065 0.000 1.160 190 G CA 0.851 45.970 45.100 0.032 0.000 0.767 190 G HN 0.557 nan 8.290 nan 0.000 0.571 191 G N 0.436 109.265 108.800 0.048 0.000 2.418 191 G HA2 -0.167 3.770 3.960 -0.037 0.000 0.217 191 G HA3 -0.167 3.770 3.960 -0.037 0.000 0.217 191 G C 1.734 176.702 174.900 0.115 0.000 1.158 191 G CA 0.730 45.878 45.100 0.080 0.000 0.771 191 G HN 0.384 nan 8.290 nan 0.000 0.545 192 L N -0.028 121.239 121.223 0.072 0.000 1.989 192 L HA -0.021 4.297 4.340 -0.037 0.000 0.211 192 L C 2.959 179.889 176.870 0.100 0.000 1.071 192 L CA 1.314 56.199 54.840 0.076 0.000 0.749 192 L CB -0.296 41.779 42.059 0.028 0.000 0.890 192 L HN 0.246 nan 8.230 nan 0.000 0.431 193 L N -1.735 119.543 121.223 0.092 0.000 2.056 193 L HA -0.285 4.033 4.340 -0.037 0.000 0.207 193 L C 2.541 179.456 176.870 0.074 0.000 1.078 193 L CA 1.213 56.104 54.840 0.084 0.000 0.749 193 L CB -0.807 41.292 42.059 0.067 0.000 0.901 193 L HN 0.252 nan 8.230 nan 0.000 0.433 194 Y N 1.182 121.485 120.300 0.006 0.000 2.128 194 Y HA -0.333 4.205 4.550 -0.021 0.000 0.284 194 Y C 2.736 178.641 175.900 0.009 0.000 1.154 194 Y CA 1.818 59.920 58.100 0.003 0.000 1.149 194 Y CB -0.269 38.192 38.460 0.003 0.000 0.976 194 Y HN 0.199 nan 8.280 nan 0.000 0.505 195 Q N -0.232 119.589 119.800 0.034 0.000 2.124 195 Q HA -0.197 4.121 4.340 -0.037 0.000 0.202 195 Q C 2.401 178.359 176.000 -0.071 0.000 0.977 195 Q CA 1.642 57.425 55.803 -0.033 0.000 0.850 195 Q CB -0.342 28.433 28.738 0.062 0.000 0.901 195 Q HN 0.593 nan 8.270 nan 0.000 0.429 196 L N 0.322 121.532 121.223 -0.021 0.000 2.017 196 L HA -0.196 4.122 4.340 -0.037 0.000 0.208 196 L C 2.222 179.042 176.870 -0.084 0.000 1.073 196 L CA 0.981 55.814 54.840 -0.011 0.000 0.745 196 L CB -0.180 41.914 42.059 0.058 0.000 0.894 196 L HN 0.031 nan 8.230 nan 0.000 0.432 197 V N -0.088 119.740 119.914 -0.143 0.000 2.332 197 V HA -0.296 3.802 4.120 -0.037 0.000 0.248 197 V C 2.646 178.623 176.094 -0.195 0.000 1.055 197 V CA 1.700 63.896 62.300 -0.174 0.000 1.038 197 V CB -0.653 31.057 31.823 -0.188 0.000 0.651 197 V HN 0.549 nan 8.190 nan 0.000 0.450 198 Q N -0.214 119.415 119.800 -0.284 0.000 2.096 198 Q HA -0.249 4.068 4.340 -0.037 0.000 0.204 198 Q C 2.212 178.140 176.000 -0.121 0.000 0.982 198 Q CA 1.927 57.593 55.803 -0.229 0.000 0.850 198 Q CB -0.482 28.090 28.738 -0.276 0.000 0.901 198 Q HN 0.706 nan 8.270 nan 0.000 0.422 199 E N 0.667 120.811 120.200 -0.093 0.000 2.106 199 E HA -0.128 4.200 4.350 -0.037 0.000 0.192 199 E C 1.859 178.432 176.600 -0.044 0.000 0.984 199 E CA 0.980 57.350 56.400 -0.050 0.000 0.806 199 E CB 0.122 29.806 29.700 -0.026 0.000 0.750 199 E HN 0.081 nan 8.360 nan 0.000 0.458 200 R N 0.234 120.702 120.500 -0.053 0.000 2.115 200 R HA 0.027 4.345 4.340 -0.037 0.000 0.230 200 R C 2.396 178.669 176.300 -0.045 0.000 1.111 200 R CA 1.062 57.136 56.100 -0.044 0.000 0.976 200 R CB -0.530 29.740 30.300 -0.051 0.000 0.870 200 R HN 0.249 nan 8.270 nan 0.000 0.445 201 R N 0.341 120.805 120.500 -0.060 0.000 2.073 201 R HA -0.046 4.272 4.340 -0.037 0.000 0.234 201 R C 2.289 178.565 176.300 -0.039 0.000 1.134 201 R CA 1.546 57.615 56.100 -0.052 0.000 0.952 201 R CB -0.444 29.817 30.300 -0.065 0.000 0.850 201 R HN 0.187 nan 8.270 nan 0.000 0.433 202 A N 2.107 124.903 122.820 -0.040 0.000 1.877 202 A HA -0.117 4.180 4.320 -0.037 0.000 0.216 202 A C 0.609 178.181 177.584 -0.021 0.000 1.186 202 A CA 1.338 53.358 52.037 -0.028 0.000 0.620 202 A CB -0.271 18.713 19.000 -0.026 0.000 0.822 202 A HN 0.497 nan 8.150 nan 0.000 0.443 203 N N 0.146 118.834 118.700 -0.020 0.000 2.617 203 N HA 0.380 5.098 4.740 -0.037 0.000 0.263 203 N C -3.457 172.044 175.510 -0.015 0.000 1.074 203 N CA -1.365 51.676 53.050 -0.015 0.000 0.841 203 N CB 1.199 39.679 38.487 -0.010 0.000 1.221 203 N HN -0.019 nan 8.380 nan 0.000 0.529 204 P HA 0.215 nan 4.420 nan 0.000 0.269 204 P C 0.378 177.674 177.300 -0.007 0.000 1.215 204 P CA 0.140 63.232 63.100 -0.014 0.000 0.780 204 P CB 0.975 32.666 31.700 -0.014 0.000 0.898 205 G N 0.407 109.205 108.800 -0.004 0.000 3.166 205 G HA2 0.258 4.196 3.960 -0.037 0.000 0.267 205 G HA3 0.258 4.196 3.960 -0.037 0.000 0.267 205 G C -0.526 174.378 174.900 0.007 0.000 1.256 205 G CA -0.401 44.700 45.100 0.002 0.000 0.859 205 G HN 0.303 nan 8.290 nan 0.000 0.590 206 D N 0.797 121.204 120.400 0.011 0.000 2.340 206 D HA 0.110 4.728 4.640 -0.037 0.000 0.217 206 D C 0.412 176.730 176.300 0.030 0.000 1.081 206 D CA 0.053 54.063 54.000 0.017 0.000 0.842 206 D CB 0.258 41.066 40.800 0.014 0.000 0.934 206 D HN 0.502 nan 8.370 nan 0.000 0.511 207 D N 0.038 120.459 120.400 0.035 0.000 2.411 207 D HA -0.018 4.600 4.640 -0.037 0.000 0.251 207 D C 1.450 177.795 176.300 0.075 0.000 1.201 207 D CA -0.684 53.353 54.000 0.062 0.000 0.996 207 D CB 1.887 42.727 40.800 0.066 0.000 1.101 207 D HN -0.137 nan 8.370 nan 0.000 0.504 208 L N 0.045 121.342 121.223 0.123 0.000 2.046 208 L HA -0.169 4.149 4.340 -0.037 0.000 0.208 208 L C 2.102 178.998 176.870 0.043 0.000 1.077 208 L CA 1.425 56.339 54.840 0.123 0.000 0.747 208 L CB -0.485 41.695 42.059 0.202 0.000 0.896 208 L HN 0.440 nan 8.230 nan 0.000 0.432 209 I N -0.925 119.637 120.570 -0.013 0.000 2.202 209 I HA -0.207 3.941 4.170 -0.037 0.000 0.242 209 I C 2.530 178.622 176.117 -0.042 0.000 1.091 209 I CA 1.280 62.526 61.300 -0.088 0.000 1.368 209 I CB -1.686 36.204 38.000 -0.184 0.000 1.058 209 I HN 0.223 nan 8.210 nan 0.000 0.410 210 S N 1.209 116.896 115.700 -0.021 0.000 2.374 210 S HA -0.189 4.259 4.470 -0.037 0.000 0.227 210 S C 2.237 176.833 174.600 -0.008 0.000 1.037 210 S CA 1.590 59.781 58.200 -0.015 0.000 1.024 210 S CB -0.373 62.825 63.200 -0.004 0.000 0.861 210 S HN 0.572 nan 8.310 nan 0.000 0.456 211 A N 1.106 123.932 122.820 0.009 0.000 1.898 211 A HA 0.021 4.319 4.320 -0.037 0.000 0.216 211 A C 2.122 179.709 177.584 0.005 0.000 1.181 211 A CA 1.109 53.154 52.037 0.015 0.000 0.620 211 A CB -0.659 18.365 19.000 0.039 0.000 0.819 211 A HN 0.455 nan 8.150 nan 0.000 0.442 212 L N -0.695 120.533 121.223 0.008 0.000 2.093 212 L HA -0.138 4.179 4.340 -0.037 0.000 0.208 212 L C 2.352 179.197 176.870 -0.041 0.000 1.085 212 L CA 1.046 55.882 54.840 -0.006 0.000 0.755 212 L CB -0.467 41.609 42.059 0.028 0.000 0.904 212 L HN 0.339 nan 8.230 nan 0.000 0.435 213 I N -0.830 119.717 120.570 -0.037 0.000 2.423 213 I HA -0.281 3.866 4.170 -0.037 0.000 0.254 213 I C 2.004 178.092 176.117 -0.049 0.000 1.151 213 I CA 1.385 62.657 61.300 -0.047 0.000 1.421 213 I CB -0.173 37.802 38.000 -0.042 0.000 1.079 213 I HN 0.166 nan 8.210 nan 0.000 0.431 214 T N -1.053 113.478 114.554 -0.039 0.000 3.044 214 T HA 0.073 4.401 4.350 -0.037 0.000 0.260 214 T C 0.706 175.383 174.700 -0.038 0.000 1.019 214 T CA 0.011 62.090 62.100 -0.035 0.000 0.921 214 T CB -0.017 68.837 68.868 -0.023 0.000 1.053 214 T HN 0.182 nan 8.240 nan 0.000 0.533 215 T N 1.843 116.369 114.554 -0.047 0.000 2.860 215 T HA 0.178 4.506 4.350 -0.037 0.000 0.299 215 T C 0.001 174.666 174.700 -0.059 0.000 1.045 215 T CA -0.366 61.706 62.100 -0.047 0.000 1.071 215 T CB 0.730 69.568 68.868 -0.050 0.000 0.985 215 T HN 0.260 nan 8.240 nan 0.000 0.537 216 E N 1.988 122.159 120.200 -0.048 0.000 2.351 216 E HA 0.135 4.463 4.350 -0.037 0.000 0.266 216 E C -0.829 175.730 176.600 -0.068 0.000 1.031 216 E CA 0.123 56.493 56.400 -0.049 0.000 0.911 216 E CB 0.339 30.017 29.700 -0.036 0.000 0.986 216 E HN 0.541 nan 8.360 nan 0.000 0.446 217 D N 5.643 125.999 120.400 -0.073 0.000 2.714 217 D HA 0.258 4.876 4.640 -0.037 0.000 0.264 217 D C -2.098 174.159 176.300 -0.071 0.000 1.231 217 D CA -1.692 52.251 54.000 -0.095 0.000 0.802 217 D CB 0.676 41.392 40.800 -0.138 0.000 1.319 217 D HN 0.249 nan 8.370 nan 0.000 0.528 218 P HA -0.159 nan 4.420 nan 0.000 0.218 218 P C 0.289 177.568 177.300 -0.034 0.000 1.132 218 P CA 2.092 65.169 63.100 -0.038 0.000 0.968 218 P CB 0.279 31.961 31.700 -0.030 0.000 0.783 219 D N -5.907 114.473 120.400 -0.033 0.000 1.681 219 D HA -0.108 4.510 4.640 -0.037 0.000 0.256 219 D C 0.876 177.151 176.300 -0.042 0.000 0.724 219 D CA 1.983 55.963 54.000 -0.035 0.000 1.240 219 D CB -1.623 39.153 40.800 -0.040 0.000 1.444 219 D HN 0.345 nan 8.370 nan 0.000 0.777 220 G N 0.571 109.335 108.800 -0.061 0.000 2.249 220 G HA2 -0.246 3.692 3.960 -0.037 0.000 0.273 220 G HA3 -0.246 3.692 3.960 -0.037 0.000 0.273 220 G C 1.171 176.028 174.900 -0.071 0.000 1.036 220 G CA 1.720 46.782 45.100 -0.063 0.000 0.824 220 G HN 1.393 nan 8.290 nan 0.000 0.504 221 V N -1.199 118.648 119.914 -0.112 0.000 2.951 221 V HA 0.290 4.388 4.120 -0.037 0.000 0.255 221 V C 1.753 177.702 176.094 -0.241 0.000 1.088 221 V CA 1.522 63.759 62.300 -0.106 0.000 1.109 221 V CB 0.422 32.217 31.823 -0.047 0.000 0.724 221 V HN 1.516 nan 8.190 nan 0.000 0.471 222 V N 3.029 122.704 119.914 -0.400 0.000 2.223 222 V HA 0.424 4.522 4.120 -0.037 0.000 0.249 222 V C -0.171 175.826 176.094 -0.162 0.000 1.233 222 V CA -0.301 61.681 62.300 -0.529 0.000 1.131 222 V CB -1.132 30.305 31.823 -0.644 0.000 1.298 222 V HN 0.731 nan 8.190 nan 0.000 0.498 223 D N 2.389 122.784 120.400 -0.008 0.000 2.549 223 D HA 0.308 4.926 4.640 -0.037 0.000 0.270 223 D C 0.631 176.988 176.300 0.095 0.000 1.181 223 D CA -0.714 53.310 54.000 0.041 0.000 1.070 223 D CB 0.626 41.458 40.800 0.053 0.000 1.154 223 D HN 0.212 nan 8.370 nan 0.000 0.602 224 D N -0.931 119.518 120.400 0.082 0.000 2.149 224 D HA -0.143 4.474 4.640 -0.037 0.000 0.198 224 D C 1.708 178.090 176.300 0.136 0.000 0.990 224 D CA 1.144 55.201 54.000 0.094 0.000 0.839 224 D CB -0.224 40.646 40.800 0.116 0.000 0.948 224 D HN 0.259 nan 8.370 nan 0.000 0.460 225 M N -0.445 119.239 119.600 0.141 0.000 2.067 225 M HA -0.109 4.349 4.480 -0.037 0.000 0.260 225 M C 1.836 178.216 176.300 0.133 0.000 1.069 225 M CA 1.122 56.495 55.300 0.123 0.000 1.117 225 M CB -0.650 32.010 32.600 0.100 0.000 1.334 225 M HN 0.030 nan 8.290 nan 0.000 0.407 226 F N 0.118 120.080 119.950 0.020 0.000 2.091 226 F HA -0.257 4.249 4.527 -0.035 0.000 0.299 226 F C 1.738 177.534 175.800 -0.006 0.000 1.103 226 F CA 1.932 59.938 58.000 0.011 0.000 1.228 226 F CB -0.475 38.527 39.000 0.003 0.000 0.984 226 F HN 0.147 nan 8.300 nan 0.000 0.477 227 L N -0.861 120.539 121.223 0.296 0.000 2.093 227 L HA -0.235 4.083 4.340 -0.037 0.000 0.208 227 L C 2.597 179.466 176.870 -0.001 0.000 1.085 227 L CA 1.357 56.285 54.840 0.146 0.000 0.755 227 L CB -0.611 41.488 42.059 0.066 0.000 0.904 227 L HN 0.212 nan 8.230 nan 0.000 0.435 228 M N -0.369 119.244 119.600 0.022 0.000 2.117 228 M HA -0.182 4.276 4.480 -0.037 0.000 0.262 228 M C 2.028 178.319 176.300 -0.015 0.000 1.065 228 M CA 1.526 56.832 55.300 0.010 0.000 1.114 228 M CB -0.267 32.377 32.600 0.074 0.000 1.361 228 M HN 0.273 nan 8.290 nan 0.000 0.408 229 N N 0.621 119.297 118.700 -0.040 0.000 2.120 229 N HA -0.093 4.625 4.740 -0.037 0.000 0.188 229 N C 1.643 177.094 175.510 -0.099 0.000 1.024 229 N CA 1.751 54.759 53.050 -0.070 0.000 0.852 229 N CB -0.481 37.933 38.487 -0.121 0.000 1.003 229 N HN 0.339 nan 8.380 nan 0.000 0.424 230 A N 0.832 123.543 122.820 -0.182 0.000 1.873 230 A HA 0.071 4.369 4.320 -0.037 0.000 0.215 230 A C 2.348 179.889 177.584 -0.072 0.000 1.186 230 A CA 1.903 53.849 52.037 -0.152 0.000 0.616 230 A CB -0.873 18.038 19.000 -0.149 0.000 0.823 230 A HN 0.312 nan 8.150 nan 0.000 0.442 231 A N -0.426 122.320 122.820 -0.124 0.000 1.877 231 A HA 0.137 4.435 4.320 -0.037 0.000 0.216 231 A C 2.438 180.111 177.584 0.149 0.000 1.186 231 A CA 1.943 53.875 52.037 -0.176 0.000 0.620 231 A CB -1.458 17.263 19.000 -0.466 0.000 0.822 231 A HN 0.730 nan 8.150 nan 0.000 0.443 232 G N -1.103 107.747 108.800 0.083 0.000 2.446 232 G HA2 -0.195 3.743 3.960 -0.037 0.000 0.217 232 G HA3 -0.195 3.743 3.960 -0.037 0.000 0.217 232 G C 1.598 176.583 174.900 0.143 0.000 1.168 232 G CA 1.711 46.883 45.100 0.121 0.000 0.771 232 G HN 0.422 nan 8.290 nan 0.000 0.551 233 T N 1.199 115.822 114.554 0.114 0.000 2.708 233 T HA -0.032 4.296 4.350 -0.037 0.000 0.266 233 T C 2.439 177.217 174.700 0.130 0.000 1.037 233 T CA 1.001 63.176 62.100 0.126 0.000 1.146 233 T CB -0.203 68.716 68.868 0.086 0.000 0.865 233 T HN 0.143 nan 8.240 nan 0.000 0.435 234 L N 0.255 121.549 121.223 0.117 0.000 2.056 234 L HA -0.027 4.290 4.340 -0.037 0.000 0.207 234 L C 2.446 179.372 176.870 0.092 0.000 1.078 234 L CA 0.729 55.612 54.840 0.073 0.000 0.749 234 L CB -0.531 41.520 42.059 -0.014 0.000 0.901 234 L HN 0.231 nan 8.230 nan 0.000 0.433 235 L N -0.072 121.256 121.223 0.174 0.000 2.017 235 L HA -0.212 4.106 4.340 -0.037 0.000 0.208 235 L C 2.383 179.323 176.870 0.117 0.000 1.073 235 L CA 1.852 56.752 54.840 0.101 0.000 0.745 235 L CB -0.457 41.714 42.059 0.186 0.000 0.894 235 L HN 0.054 nan 8.230 nan 0.000 0.432 236 I N 0.200 120.856 120.570 0.143 0.000 2.252 236 I HA -0.195 3.953 4.170 -0.037 0.000 0.245 236 I C 2.717 178.914 176.117 0.133 0.000 1.102 236 I CA 1.415 62.804 61.300 0.150 0.000 1.385 236 I CB -2.037 36.056 38.000 0.155 0.000 1.064 236 I HN 0.364 nan 8.210 nan 0.000 0.414 237 A N 0.810 123.711 122.820 0.135 0.000 1.902 237 A HA -0.106 4.192 4.320 -0.037 0.000 0.217 237 A C 2.486 180.071 177.584 0.001 0.000 1.181 237 A CA 2.025 54.124 52.037 0.103 0.000 0.623 237 A CB -0.736 18.422 19.000 0.263 0.000 0.818 237 A HN 0.414 nan 8.150 nan 0.000 0.443 238 A N -1.998 120.862 122.820 0.065 0.000 2.067 238 A HA -0.035 4.263 4.320 -0.037 0.000 0.217 238 A C 1.947 179.585 177.584 0.090 0.000 1.156 238 A CA 1.432 53.504 52.037 0.058 0.000 0.683 238 A CB -0.697 18.323 19.000 0.034 0.000 0.808 238 A HN 0.803 nan 8.150 nan 0.000 0.455 239 H N -1.372 117.688 119.070 -0.017 0.000 2.287 239 H HA -0.081 4.450 4.556 -0.041 0.000 0.309 239 H C 1.678 177.001 175.328 -0.009 0.000 1.059 239 H CA 0.894 56.933 56.048 -0.014 0.000 1.357 239 H CB 0.185 29.948 29.762 0.001 0.000 1.409 239 H HN 0.370 nan 8.280 nan 0.000 0.515 240 D N -0.436 119.973 120.400 0.016 0.000 2.144 240 D HA -0.126 4.492 4.640 -0.037 0.000 0.200 240 D C 2.277 178.582 176.300 0.007 0.000 0.978 240 D CA 1.651 55.632 54.000 -0.032 0.000 0.833 240 D CB -0.267 40.550 40.800 0.028 0.000 0.961 240 D HN 0.553 nan 8.370 nan 0.000 0.470 241 T N -2.303 112.232 114.554 -0.033 0.000 2.622 241 T HA -0.161 4.167 4.350 -0.037 0.000 0.266 241 T C 2.020 176.735 174.700 0.025 0.000 1.047 241 T CA 2.190 64.265 62.100 -0.042 0.000 1.159 241 T CB -1.062 67.713 68.868 -0.155 0.000 0.863 241 T HN -0.036 nan 8.240 nan 0.000 0.422 242 T N 2.156 116.733 114.554 0.038 0.000 2.821 242 T HA 0.175 4.502 4.350 -0.037 0.000 0.267 242 T C 2.507 177.221 174.700 0.023 0.000 1.046 242 T CA 1.129 63.254 62.100 0.042 0.000 1.139 242 T CB -0.810 68.073 68.868 0.026 0.000 0.871 242 T HN 0.600 nan 8.240 nan 0.000 0.454 243 A N 0.526 123.365 122.820 0.031 0.000 1.902 243 A HA -0.128 4.170 4.320 -0.037 0.000 0.217 243 A C 2.707 180.318 177.584 0.046 0.000 1.181 243 A CA 1.514 53.561 52.037 0.016 0.000 0.623 243 A CB -1.425 17.575 19.000 0.000 0.000 0.818 243 A HN 0.623 nan 8.150 nan 0.000 0.443 244 C N -0.880 118.458 119.300 0.062 0.000 2.432 244 C HA -0.117 4.321 4.460 -0.037 0.000 0.277 244 C C 2.738 177.804 174.990 0.127 0.000 1.249 244 C CA 1.637 60.714 59.018 0.097 0.000 1.725 244 C CB -1.043 26.749 27.740 0.086 0.000 2.028 244 C HN 0.583 nan 8.230 nan 0.000 0.477 245 M N 0.438 120.108 119.600 0.117 0.000 2.117 245 M HA -0.071 4.386 4.480 -0.037 0.000 0.262 245 M C 1.948 178.398 176.300 0.251 0.000 1.065 245 M CA 1.772 57.174 55.300 0.171 0.000 1.114 245 M CB -1.231 31.462 32.600 0.156 0.000 1.361 245 M HN 0.427 nan 8.290 nan 0.000 0.408 246 I N -0.668 119.988 120.570 0.143 0.000 2.179 246 I HA -0.206 3.941 4.170 -0.037 0.000 0.242 246 I C 2.560 178.826 176.117 0.248 0.000 1.088 246 I CA 1.457 62.832 61.300 0.125 0.000 1.357 246 I CB -1.009 36.942 38.000 -0.082 0.000 1.051 246 I HN 0.318 nan 8.210 nan 0.000 0.409 247 G N 0.960 109.868 108.800 0.180 0.000 2.414 247 G HA2 -0.156 3.782 3.960 -0.037 0.000 0.215 247 G HA3 -0.156 3.782 3.960 -0.037 0.000 0.215 247 G C 1.694 176.728 174.900 0.223 0.000 1.188 247 G CA 0.447 45.656 45.100 0.181 0.000 0.783 247 G HN 0.230 nan 8.290 nan 0.000 0.537 248 L N 0.780 122.152 121.223 0.249 0.000 2.093 248 L HA 0.025 4.343 4.340 -0.037 0.000 0.208 248 L C 3.180 180.198 176.870 0.246 0.000 1.085 248 L CA 0.985 56.029 54.840 0.340 0.000 0.755 248 L CB -0.723 41.530 42.059 0.323 0.000 0.904 248 L HN 0.353 nan 8.230 nan 0.000 0.435 249 G N -0.629 108.313 108.800 0.238 0.000 2.418 249 G HA2 -0.228 3.710 3.960 -0.037 0.000 0.217 249 G HA3 -0.228 3.710 3.960 -0.037 0.000 0.217 249 G C 1.581 176.520 174.900 0.066 0.000 1.158 249 G CA 1.244 46.428 45.100 0.139 0.000 0.771 249 G HN 0.263 nan 8.290 nan 0.000 0.545 250 T N 1.686 116.420 114.554 0.300 0.000 2.708 250 T HA 0.013 4.341 4.350 -0.037 0.000 0.266 250 T C 2.833 177.586 174.700 0.089 0.000 1.037 250 T CA 1.551 63.817 62.100 0.277 0.000 1.146 250 T CB -0.406 68.638 68.868 0.293 0.000 0.865 250 T HN 0.367 nan 8.240 nan 0.000 0.435 251 A N 1.422 124.257 122.820 0.025 0.000 1.883 251 A HA -0.044 4.253 4.320 -0.037 0.000 0.217 251 A C 2.250 179.506 177.584 -0.547 0.000 1.186 251 A CA 1.412 53.371 52.037 -0.130 0.000 0.624 251 A CB -0.856 18.202 19.000 0.096 0.000 0.822 251 A HN 0.401 nan 8.150 nan 0.000 0.444 252 L N -0.228 120.540 121.223 -0.757 0.000 2.017 252 L HA -0.102 4.215 4.340 -0.037 0.000 0.208 252 L C 2.289 178.846 176.870 -0.522 0.000 1.073 252 L CA 1.688 55.937 54.840 -0.985 0.000 0.745 252 L CB -0.666 40.904 42.059 -0.815 0.000 0.894 252 L HN 0.407 nan 8.230 nan 0.000 0.432 253 L N -1.188 119.871 121.223 -0.273 0.000 2.012 253 L HA -0.257 4.061 4.340 -0.037 0.000 0.210 253 L C 2.531 179.359 176.870 -0.070 0.000 1.073 253 L CA 1.417 56.199 54.840 -0.096 0.000 0.748 253 L CB -0.541 41.466 42.059 -0.086 0.000 0.891 253 L HN 0.302 nan 8.230 nan 0.000 0.431 254 L N -0.546 120.660 121.223 -0.028 0.000 2.191 254 L HA -0.212 4.105 4.340 -0.037 0.000 0.212 254 L C 1.658 178.495 176.870 -0.055 0.000 1.103 254 L CA 1.004 55.849 54.840 0.008 0.000 0.769 254 L CB -0.418 41.670 42.059 0.049 0.000 0.908 254 L HN 0.285 nan 8.230 nan 0.000 0.438 255 D N -0.934 119.373 120.400 -0.155 0.000 2.328 255 D HA -0.023 4.595 4.640 -0.037 0.000 0.221 255 D C 0.180 176.422 176.300 -0.097 0.000 1.072 255 D CA 0.194 54.114 54.000 -0.134 0.000 0.850 255 D CB 0.343 41.003 40.800 -0.233 0.000 0.922 255 D HN -0.028 nan 8.370 nan 0.000 0.516 256 S N 1.054 116.708 115.700 -0.076 0.000 2.062 256 S HA 0.201 4.649 4.470 -0.037 0.000 0.163 256 S C -1.896 172.688 174.600 -0.027 0.000 1.612 256 S CA -0.928 57.265 58.200 -0.011 0.000 1.251 256 S CB 1.504 64.778 63.200 0.123 0.000 1.174 256 S HN 0.191 nan 8.310 nan 0.000 0.428 257 P HA -0.179 nan 4.420 nan 0.000 0.219 257 P C 1.110 178.379 177.300 -0.053 0.000 1.146 257 P CA 1.272 64.350 63.100 -0.036 0.000 0.808 257 P CB 0.058 31.748 31.700 -0.017 0.000 0.779 258 D N 0.340 120.709 120.400 -0.051 0.000 2.092 258 D HA -0.220 4.398 4.640 -0.037 0.000 0.193 258 D C 1.773 178.003 176.300 -0.116 0.000 0.994 258 D CA 1.401 55.358 54.000 -0.072 0.000 0.828 258 D CB -0.904 39.858 40.800 -0.063 0.000 0.963 258 D HN 0.137 nan 8.370 nan 0.000 0.450 259 Q N -0.259 119.455 119.800 -0.144 0.000 2.137 259 Q HA 0.034 4.352 4.340 -0.037 0.000 0.198 259 Q C 2.428 178.298 176.000 -0.216 0.000 0.960 259 Q CA 0.182 55.846 55.803 -0.232 0.000 0.847 259 Q CB -0.535 27.988 28.738 -0.359 0.000 0.915 259 Q HN 0.280 nan 8.270 nan 0.000 0.448 260 L N 0.927 122.040 121.223 -0.184 0.000 2.083 260 L HA -0.082 4.236 4.340 -0.037 0.000 0.209 260 L C 2.087 178.846 176.870 -0.186 0.000 1.083 260 L CA 1.800 56.497 54.840 -0.239 0.000 0.752 260 L CB -0.864 41.075 42.059 -0.200 0.000 0.899 260 L HN 0.141 nan 8.230 nan 0.000 0.433 261 A N -0.905 121.839 122.820 -0.126 0.000 1.898 261 A HA -0.141 4.157 4.320 -0.037 0.000 0.216 261 A C 2.235 179.758 177.584 -0.101 0.000 1.181 261 A CA 1.674 53.656 52.037 -0.092 0.000 0.620 261 A CB -0.726 18.235 19.000 -0.065 0.000 0.819 261 A HN 0.449 nan 8.150 nan 0.000 0.442 262 L N -1.031 120.117 121.223 -0.124 0.000 2.083 262 L HA -0.169 4.148 4.340 -0.037 0.000 0.209 262 L C 2.538 179.332 176.870 -0.126 0.000 1.083 262 L CA 1.046 55.813 54.840 -0.122 0.000 0.752 262 L CB -0.546 41.426 42.059 -0.145 0.000 0.899 262 L HN 0.442 nan 8.230 nan 0.000 0.433 263 L N 0.050 121.174 121.223 -0.165 0.000 2.056 263 L HA -0.162 4.155 4.340 -0.037 0.000 0.207 263 L C 2.700 179.496 176.870 -0.122 0.000 1.078 263 L CA 1.685 56.424 54.840 -0.168 0.000 0.749 263 L CB -0.482 41.416 42.059 -0.268 0.000 0.901 263 L HN 0.077 nan 8.230 nan 0.000 0.433 264 R N -0.704 119.724 120.500 -0.120 0.000 2.092 264 R HA -0.173 4.145 4.340 -0.037 0.000 0.231 264 R C 2.163 178.439 176.300 -0.040 0.000 1.119 264 R CA 1.258 57.319 56.100 -0.065 0.000 0.970 264 R CB -0.293 29.978 30.300 -0.049 0.000 0.864 264 R HN 0.348 nan 8.270 nan 0.000 0.440 265 E N 1.044 121.215 120.200 -0.049 0.000 2.106 265 E HA -0.146 4.182 4.350 -0.037 0.000 0.192 265 E C -0.244 176.336 176.600 -0.034 0.000 0.984 265 E CA 1.106 57.484 56.400 -0.037 0.000 0.806 265 E CB 0.136 29.811 29.700 -0.043 0.000 0.750 265 E HN 0.039 nan 8.360 nan 0.000 0.458 266 D N -1.174 119.199 120.400 -0.045 0.000 2.378 266 D HA 0.208 4.825 4.640 -0.037 0.000 0.265 266 D C -2.255 174.024 176.300 -0.036 0.000 1.229 266 D CA -2.292 51.685 54.000 -0.037 0.000 0.914 266 D CB 1.278 42.052 40.800 -0.044 0.000 1.140 266 D HN -0.118 nan 8.370 nan 0.000 0.516 267 P HA -0.116 nan 4.420 nan 0.000 0.223 267 P C 1.277 178.579 177.300 0.003 0.000 1.144 267 P CA 0.811 63.908 63.100 -0.004 0.000 0.783 267 P CB 0.152 31.860 31.700 0.014 0.000 0.771 268 S N -1.123 114.575 115.700 -0.003 0.000 2.547 268 S HA -0.052 4.396 4.470 -0.037 0.000 0.235 268 S C 1.610 176.209 174.600 -0.003 0.000 0.980 268 S CA 0.596 58.798 58.200 0.003 0.000 0.941 268 S CB -1.425 61.775 63.200 -0.000 0.000 0.763 268 S HN 0.137 nan 8.310 nan 0.000 0.532 269 L N 1.016 122.226 121.223 -0.021 0.000 2.610 269 L HA 0.076 4.394 4.340 -0.037 0.000 0.232 269 L C 2.158 179.017 176.870 -0.019 0.000 1.149 269 L CA 0.031 54.849 54.840 -0.037 0.000 0.872 269 L CB -0.450 41.562 42.059 -0.078 0.000 0.992 269 L HN 0.236 nan 8.230 nan 0.000 0.447 270 V N 0.495 120.418 119.914 0.015 0.000 2.287 270 V HA -0.266 3.832 4.120 -0.037 0.000 0.248 270 V C 2.620 178.765 176.094 0.085 0.000 1.053 270 V CA 2.217 64.553 62.300 0.061 0.000 1.027 270 V CB -1.108 30.785 31.823 0.117 0.000 0.646 270 V HN 0.604 nan 8.190 nan 0.000 0.447 271 G N 0.080 108.926 108.800 0.077 0.000 2.418 271 G HA2 -0.280 3.658 3.960 -0.037 0.000 0.217 271 G HA3 -0.280 3.658 3.960 -0.037 0.000 0.217 271 G C 1.334 176.285 174.900 0.085 0.000 1.158 271 G CA 1.161 46.318 45.100 0.095 0.000 0.771 271 G HN 0.605 nan 8.290 nan 0.000 0.545 272 N N 1.351 120.077 118.700 0.042 0.000 2.149 272 N HA -0.013 4.705 4.740 -0.037 0.000 0.188 272 N C 2.309 177.824 175.510 0.009 0.000 1.019 272 N CA 1.393 54.456 53.050 0.020 0.000 0.857 272 N CB -0.325 38.146 38.487 -0.026 0.000 0.997 272 N HN 0.357 nan 8.380 nan 0.000 0.426 273 A N 0.421 123.234 122.820 -0.013 0.000 1.898 273 A HA -0.054 4.244 4.320 -0.037 0.000 0.216 273 A C 2.334 179.939 177.584 0.035 0.000 1.181 273 A CA 1.097 53.108 52.037 -0.045 0.000 0.620 273 A CB -0.798 18.138 19.000 -0.108 0.000 0.819 273 A HN 0.113 nan 8.150 nan 0.000 0.442 274 V N 0.441 120.419 119.914 0.106 0.000 2.295 274 V HA -0.225 3.873 4.120 -0.037 0.000 0.246 274 V C 2.569 178.769 176.094 0.177 0.000 1.049 274 V CA 2.176 64.595 62.300 0.199 0.000 1.024 274 V CB -0.698 31.294 31.823 0.282 0.000 0.648 274 V HN 0.521 nan 8.190 nan 0.000 0.447 275 E N -0.110 120.194 120.200 0.174 0.000 2.106 275 E HA -0.232 4.096 4.350 -0.037 0.000 0.192 275 E C 2.191 178.861 176.600 0.118 0.000 0.984 275 E CA 1.343 57.868 56.400 0.208 0.000 0.806 275 E CB -0.197 29.654 29.700 0.252 0.000 0.750 275 E HN 0.685 nan 8.360 nan 0.000 0.458 276 E N 0.986 121.249 120.200 0.105 0.000 2.106 276 E HA -0.084 4.244 4.350 -0.037 0.000 0.192 276 E C 2.168 178.913 176.600 0.241 0.000 0.984 276 E CA 0.597 57.075 56.400 0.129 0.000 0.806 276 E CB -0.260 29.464 29.700 0.040 0.000 0.750 276 E HN 0.169 nan 8.360 nan 0.000 0.458 277 L N -0.060 121.297 121.223 0.223 0.000 2.046 277 L HA -0.183 4.135 4.340 -0.037 0.000 0.208 277 L C 2.499 179.418 176.870 0.082 0.000 1.077 277 L CA 0.998 55.939 54.840 0.169 0.000 0.747 277 L CB -0.451 41.660 42.059 0.086 0.000 0.896 277 L HN 0.223 nan 8.230 nan 0.000 0.432 278 L N -0.608 120.601 121.223 -0.022 0.000 2.012 278 L HA -0.248 4.070 4.340 -0.037 0.000 0.210 278 L C 2.879 179.560 176.870 -0.316 0.000 1.073 278 L CA 1.375 56.073 54.840 -0.237 0.000 0.748 278 L CB -0.511 41.293 42.059 -0.425 0.000 0.891 278 L HN 0.255 nan 8.230 nan 0.000 0.431 279 R N -0.945 119.370 120.500 -0.309 0.000 2.066 279 R HA -0.226 4.092 4.340 -0.037 0.000 0.232 279 R C 2.460 178.772 176.300 0.021 0.000 1.131 279 R CA 1.705 57.712 56.100 -0.154 0.000 0.955 279 R CB -0.442 29.845 30.300 -0.022 0.000 0.851 279 R HN 0.234 nan 8.270 nan 0.000 0.432 280 Y N 0.848 121.167 120.300 0.032 0.000 2.200 280 Y HA -0.122 4.405 4.550 -0.037 0.000 0.290 280 Y C 1.950 178.012 175.900 0.270 0.000 1.137 280 Y CA 1.636 59.873 58.100 0.228 0.000 1.163 280 Y CB 0.086 38.660 38.460 0.190 0.000 0.988 280 Y HN 0.055 nan 8.280 nan 0.000 0.518 281 L N -1.372 119.995 121.223 0.240 0.000 2.307 281 L HA -0.043 4.274 4.340 -0.037 0.000 0.211 281 L C 0.688 177.605 176.870 0.078 0.000 1.099 281 L CA 0.616 55.544 54.840 0.147 0.000 0.816 281 L CB -0.668 41.467 42.059 0.126 0.000 0.952 281 L HN -0.074 nan 8.230 nan 0.000 0.455 282 T N 3.032 117.618 114.554 0.054 0.000 2.975 282 T HA -0.190 4.138 4.350 -0.037 0.000 0.447 282 T C 0.341 175.056 174.700 0.025 0.000 0.775 282 T CA 0.382 62.494 62.100 0.021 0.000 2.468 282 T CB -1.903 67.010 68.868 0.075 0.000 1.556 282 T HN 0.384 nan 8.240 nan 0.000 0.508 283 I N -1.770 118.814 120.570 0.024 0.000 2.710 283 I HA 0.458 4.606 4.170 -0.037 0.000 0.286 283 I C 1.428 177.606 176.117 0.102 0.000 1.181 283 I CA 0.470 61.797 61.300 0.045 0.000 1.430 283 I CB 0.316 38.344 38.000 0.047 0.000 1.367 283 I HN 0.512 nan 8.210 nan 0.000 0.577 284 G N 2.667 111.444 108.800 -0.039 0.000 2.258 284 G HA2 -0.349 3.589 3.960 -0.037 0.000 0.233 284 G HA3 -0.349 3.589 3.960 -0.037 0.000 0.233 284 G C 0.658 175.408 174.900 -0.250 0.000 1.006 284 G CA 0.857 45.838 45.100 -0.200 0.000 0.620 284 G HN 1.131 nan 8.290 nan 0.000 0.511 285 Q N -2.092 117.589 119.800 -0.198 0.000 2.755 285 Q HA -0.292 4.026 4.340 -0.037 0.000 0.190 285 Q C 0.161 175.821 176.000 -0.567 0.000 2.840 285 Q CA 2.022 57.557 55.803 -0.446 0.000 0.265 285 Q CB -1.344 26.952 28.738 -0.737 0.000 0.240 285 Q HN 0.860 nan 8.270 nan 0.000 0.447 286 F N 0.503 120.336 119.950 -0.194 0.000 2.458 286 F HA 0.641 5.145 4.527 -0.038 0.000 0.330 286 F C 1.256 176.999 175.800 -0.095 0.000 1.082 286 F CA -0.511 57.391 58.000 -0.164 0.000 0.995 286 F CB 1.290 40.180 39.000 -0.185 0.000 1.170 286 F HN 0.165 nan 8.300 nan 0.000 0.478 287 G N 0.495 109.402 108.800 0.178 0.000 2.606 287 G HA2 0.398 4.335 3.960 -0.037 0.000 0.252 287 G HA3 0.398 4.335 3.960 -0.037 0.000 0.252 287 G C 0.168 175.085 174.900 0.028 0.000 1.206 287 G CA -0.468 44.705 45.100 0.122 0.000 0.861 287 G HN 0.946 nan 8.290 nan 0.000 0.561 288 G N -0.680 108.110 108.800 -0.017 0.000 2.414 288 G HA2 0.301 4.239 3.960 -0.037 0.000 0.236 288 G HA3 0.301 4.239 3.960 -0.037 0.000 0.236 288 G C 0.241 175.059 174.900 -0.137 0.000 1.293 288 G CA -0.199 44.837 45.100 -0.108 0.000 0.869 288 G HN 0.718 nan 8.290 nan 0.000 0.556 289 E N 1.244 121.348 120.200 -0.160 0.000 2.415 289 E HA 0.146 4.474 4.350 -0.037 0.000 0.263 289 E C 0.490 177.015 176.600 -0.124 0.000 0.995 289 E CA 0.100 56.399 56.400 -0.169 0.000 0.915 289 E CB 0.445 30.040 29.700 -0.175 0.000 0.951 289 E HN 0.412 nan 8.360 nan 0.000 0.449 290 R N 2.097 122.540 120.500 -0.094 0.000 2.720 290 R HA 0.568 4.886 4.340 -0.037 0.000 0.272 290 R C -1.078 175.257 176.300 0.059 0.000 0.991 290 R CA -0.880 55.206 56.100 -0.024 0.000 1.010 290 R CB 1.965 32.262 30.300 -0.005 0.000 1.141 290 R HN 0.284 nan 8.270 nan 0.000 0.494 291 V N 1.102 121.084 119.914 0.113 0.000 2.735 291 V HA 0.491 4.589 4.120 -0.037 0.000 0.310 291 V C -0.397 175.818 176.094 0.202 0.000 1.061 291 V CA -1.108 61.282 62.300 0.150 0.000 0.913 291 V CB 1.908 33.777 31.823 0.077 0.000 1.005 291 V HN 0.933 nan 8.190 nan 0.000 0.428 292 A N 2.157 125.104 122.820 0.213 0.000 2.451 292 A HA 0.443 4.741 4.320 -0.037 0.000 0.266 292 A C 1.204 178.758 177.584 -0.049 0.000 1.119 292 A CA 0.498 52.540 52.037 0.008 0.000 0.786 292 A CB 0.163 19.186 19.000 0.037 0.000 1.061 292 A HN 1.138 nan 8.150 nan 0.000 0.503 293 T N -0.093 114.387 114.554 -0.124 0.000 3.100 293 T HA 0.211 4.539 4.350 -0.037 0.000 0.253 293 T C 0.607 175.255 174.700 -0.087 0.000 1.118 293 T CA 0.386 62.441 62.100 -0.075 0.000 1.058 293 T CB -0.326 68.504 68.868 -0.064 0.000 0.953 293 T HN 0.890 nan 8.240 nan 0.000 0.515 294 R N -0.413 120.003 120.500 -0.139 0.000 2.734 294 R HA 0.519 4.837 4.340 -0.037 0.000 0.271 294 R C -2.058 174.165 176.300 -0.128 0.000 1.021 294 R CA -1.022 55.012 56.100 -0.110 0.000 0.893 294 R CB 0.314 30.547 30.300 -0.111 0.000 1.244 294 R HN -0.141 nan 8.270 nan 0.000 0.464 295 D N 0.755 121.108 120.400 -0.079 0.000 2.488 295 D HA 0.287 4.905 4.640 -0.037 0.000 0.238 295 D C -0.521 175.713 176.300 -0.109 0.000 1.138 295 D CA 0.386 54.345 54.000 -0.068 0.000 0.873 295 D CB 1.093 41.873 40.800 -0.034 0.000 1.183 295 D HN 0.278 nan 8.370 nan 0.000 0.458 296 V N 1.872 121.721 119.914 -0.108 0.000 2.808 296 V HA 0.201 4.298 4.120 -0.037 0.000 0.308 296 V C -0.173 175.890 176.094 -0.052 0.000 1.099 296 V CA -0.937 61.299 62.300 -0.107 0.000 0.920 296 V CB 2.250 33.949 31.823 -0.207 0.000 1.014 296 V HN 0.440 nan 8.190 nan 0.000 0.425 297 E N 3.119 123.297 120.200 -0.037 0.000 2.146 297 E HA 0.590 4.918 4.350 -0.037 0.000 0.282 297 E C -1.592 174.995 176.600 -0.020 0.000 0.989 297 E CA -0.598 55.775 56.400 -0.045 0.000 0.799 297 E CB 1.493 31.172 29.700 -0.035 0.000 1.088 297 E HN 0.493 nan 8.360 nan 0.000 0.397 298 L N 4.208 125.394 121.223 -0.062 0.000 2.381 298 L HA 0.495 4.812 4.340 -0.037 0.000 0.274 298 L C 0.384 177.207 176.870 -0.078 0.000 0.988 298 L CA 0.413 55.225 54.840 -0.047 0.000 0.824 298 L CB 1.645 43.664 42.059 -0.067 0.000 1.263 298 L HN 0.696 nan 8.230 nan 0.000 0.410 299 G N 3.349 112.125 108.800 -0.041 0.000 2.321 299 G HA2 -0.030 3.907 3.960 -0.037 0.000 0.287 299 G HA3 -0.030 3.907 3.960 -0.037 0.000 0.287 299 G C 1.050 175.932 174.900 -0.031 0.000 1.018 299 G CA 0.847 45.930 45.100 -0.029 0.000 0.855 299 G HN 2.120 nan 8.290 nan 0.000 0.507 300 G N -3.337 105.444 108.800 -0.033 0.000 2.179 300 G HA2 -0.059 3.878 3.960 -0.037 0.000 0.260 300 G HA3 -0.059 3.878 3.960 -0.037 0.000 0.260 300 G C 0.387 175.260 174.900 -0.046 0.000 0.977 300 G CA 0.628 45.712 45.100 -0.027 0.000 0.641 300 G HN 1.671 nan 8.290 nan 0.000 0.533 301 V N 1.039 120.896 119.914 -0.095 0.000 2.398 301 V HA 0.527 4.625 4.120 -0.037 0.000 0.286 301 V C 0.879 176.836 176.094 -0.228 0.000 1.026 301 V CA -0.839 61.364 62.300 -0.161 0.000 0.868 301 V CB 1.624 33.293 31.823 -0.256 0.000 0.982 301 V HN 0.421 nan 8.190 nan 0.000 0.443 302 R N 4.576 124.980 120.500 -0.160 0.000 2.316 302 R HA 0.470 4.788 4.340 -0.037 0.000 0.314 302 R C -0.875 175.297 176.300 -0.213 0.000 1.069 302 R CA -0.157 55.867 56.100 -0.128 0.000 0.959 302 R CB 0.307 30.589 30.300 -0.031 0.000 0.987 302 R HN 0.675 nan 8.270 nan 0.000 0.446 303 I N 4.048 124.483 120.570 -0.225 0.000 2.354 303 I HA 0.311 4.458 4.170 -0.037 0.000 0.292 303 I C 0.190 176.321 176.117 0.024 0.000 0.989 303 I CA -0.659 60.523 61.300 -0.196 0.000 1.188 303 I CB 1.878 39.697 38.000 -0.301 0.000 1.342 303 I HN 0.682 nan 8.210 nan 0.000 0.457 304 A N 6.358 129.267 122.820 0.148 0.000 2.340 304 A HA 0.294 4.592 4.320 -0.037 0.000 0.268 304 A C 0.172 177.811 177.584 0.092 0.000 1.100 304 A CA -0.542 51.559 52.037 0.107 0.000 0.803 304 A CB 0.447 19.525 19.000 0.130 0.000 1.043 304 A HN 0.780 nan 8.150 nan 0.000 0.488 305 K N 0.691 121.113 120.400 0.037 0.000 2.511 305 K HA 0.148 4.445 4.320 -0.037 0.000 0.277 305 K C 1.227 177.861 176.600 0.056 0.000 1.025 305 K CA 1.539 57.839 56.287 0.021 0.000 1.112 305 K CB -0.273 32.228 32.500 0.003 0.000 0.859 305 K HN 1.699 nan 8.250 nan 0.000 0.485 306 G N 2.777 111.614 108.800 0.062 0.000 2.217 306 G HA2 -0.254 3.684 3.960 -0.037 0.000 0.246 306 G HA3 -0.254 3.684 3.960 -0.037 0.000 0.246 306 G C -0.215 174.750 174.900 0.108 0.000 0.990 306 G CA 0.223 45.366 45.100 0.071 0.000 0.627 306 G HN 0.681 nan 8.290 nan 0.000 0.522 307 E N 0.423 120.722 120.200 0.166 0.000 2.349 307 E HA 0.523 4.851 4.350 -0.037 0.000 0.265 307 E C 0.151 176.901 176.600 0.250 0.000 1.064 307 E CA -0.309 56.230 56.400 0.233 0.000 0.886 307 E CB 0.546 30.484 29.700 0.396 0.000 1.036 307 E HN 0.312 nan 8.360 nan 0.000 0.413 308 Q N 0.571 120.497 119.800 0.210 0.000 2.227 308 Q HA 0.448 4.766 4.340 -0.037 0.000 0.245 308 Q C -1.192 174.912 176.000 0.173 0.000 0.926 308 Q CA -0.397 55.493 55.803 0.145 0.000 0.895 308 Q CB 1.841 30.642 28.738 0.105 0.000 1.230 308 Q HN 0.210 nan 8.270 nan 0.000 0.450 309 V N 1.639 121.588 119.914 0.059 0.000 2.668 309 V HA 0.476 4.573 4.120 -0.037 0.000 0.304 309 V C -1.153 174.863 176.094 -0.131 0.000 1.071 309 V CA -0.855 61.454 62.300 0.015 0.000 0.894 309 V CB 2.109 33.862 31.823 -0.117 0.000 1.008 309 V HN 0.487 nan 8.190 nan 0.000 0.425 310 V N 3.612 123.440 119.914 -0.143 0.000 2.378 310 V HA 0.688 4.785 4.120 -0.037 0.000 0.288 310 V C 0.583 176.699 176.094 0.036 0.000 1.016 310 V CA -0.602 61.584 62.300 -0.191 0.000 0.840 310 V CB 1.741 33.215 31.823 -0.582 0.000 0.994 310 V HN 1.028 nan 8.190 nan 0.000 0.431 311 A N 3.157 126.000 122.820 0.039 0.000 2.451 311 A HA 0.297 4.594 4.320 -0.037 0.000 0.266 311 A C 0.056 177.806 177.584 0.277 0.000 1.119 311 A CA 0.008 52.110 52.037 0.108 0.000 0.786 311 A CB -0.549 18.470 19.000 0.031 0.000 1.061 311 A HN 1.015 nan 8.150 nan 0.000 0.503 312 H N 3.249 122.451 119.070 0.220 0.000 2.914 312 H HA 0.323 4.858 4.556 -0.036 0.000 0.264 312 H C 0.840 176.194 175.328 0.044 0.000 1.433 312 H CA -0.421 55.736 56.048 0.181 0.000 1.342 312 H CB 0.333 30.199 29.762 0.173 0.000 1.582 312 H HN 0.372 nan 8.280 nan 0.000 0.525 313 V N 4.747 124.743 119.914 0.136 0.000 2.515 313 V HA -0.244 3.854 4.120 -0.037 0.000 0.250 313 V C 2.215 178.398 176.094 0.148 0.000 1.058 313 V CA 1.298 63.659 62.300 0.101 0.000 1.064 313 V CB -0.462 31.406 31.823 0.075 0.000 0.675 313 V HN 0.591 nan 8.190 nan 0.000 0.461 314 L N 1.305 122.633 121.223 0.174 0.000 2.017 314 L HA -0.085 4.232 4.340 -0.037 0.000 0.208 314 L C 2.490 179.516 176.870 0.261 0.000 1.073 314 L CA 2.443 57.406 54.840 0.205 0.000 0.745 314 L CB -1.045 41.071 42.059 0.094 0.000 0.894 314 L HN 0.201 nan 8.230 nan 0.000 0.432 315 A N -0.327 122.618 122.820 0.209 0.000 1.908 315 A HA -0.150 4.148 4.320 -0.037 0.000 0.218 315 A C 2.473 180.138 177.584 0.135 0.000 1.181 315 A CA 2.092 54.113 52.037 -0.027 0.000 0.627 315 A CB -1.313 17.465 19.000 -0.370 0.000 0.818 315 A HN 0.626 nan 8.150 nan 0.000 0.445 316 A N -0.229 122.677 122.820 0.143 0.000 1.908 316 A HA -0.201 4.097 4.320 -0.037 0.000 0.218 316 A C 1.692 179.415 177.584 0.232 0.000 1.181 316 A CA 1.929 54.054 52.037 0.146 0.000 0.627 316 A CB -0.582 18.425 19.000 0.011 0.000 0.818 316 A HN 0.438 nan 8.150 nan 0.000 0.445 317 D N -1.687 118.850 120.400 0.228 0.000 2.371 317 D HA 0.022 4.640 4.640 -0.037 0.000 0.221 317 D C 0.357 176.750 176.300 0.154 0.000 0.986 317 D CA 0.697 54.840 54.000 0.238 0.000 0.899 317 D CB -0.150 40.761 40.800 0.186 0.000 0.902 317 D HN 0.534 nan 8.370 nan 0.000 0.530 318 F N 0.165 120.208 119.950 0.155 0.000 2.668 318 F HA 0.116 4.620 4.527 -0.038 0.000 0.301 318 F C 0.749 176.607 175.800 0.096 0.000 1.106 318 F CA -0.735 57.317 58.000 0.087 0.000 1.289 318 F CB 0.645 39.627 39.000 -0.030 0.000 1.006 318 F HN -0.316 nan 8.300 nan 0.000 0.535 319 D N 2.975 123.537 120.400 0.270 0.000 2.371 319 D HA 0.049 4.667 4.640 -0.037 0.000 0.256 319 D C -1.508 174.867 176.300 0.125 0.000 1.193 319 D CA -1.915 52.199 54.000 0.190 0.000 0.881 319 D CB 1.515 42.445 40.800 0.217 0.000 1.143 319 D HN 0.034 nan 8.370 nan 0.000 0.473 320 P HA -0.070 nan 4.420 nan 0.000 0.230 320 P C 0.762 178.059 177.300 -0.005 0.000 1.158 320 P CA 0.465 63.577 63.100 0.019 0.000 0.769 320 P CB 0.230 31.944 31.700 0.023 0.000 0.807 321 A N -1.171 121.664 122.820 0.024 0.000 2.119 321 A HA -0.075 4.223 4.320 -0.037 0.000 0.216 321 A C 1.855 179.421 177.584 -0.031 0.000 1.152 321 A CA 0.620 52.661 52.037 0.007 0.000 0.708 321 A CB -1.267 17.757 19.000 0.040 0.000 0.805 321 A HN 0.170 nan 8.150 nan 0.000 0.460 322 F N 0.703 120.503 119.950 -0.251 0.000 2.222 322 F HA 0.262 4.767 4.527 -0.037 0.000 0.285 322 F C 0.585 176.206 175.800 -0.297 0.000 1.068 322 F CA 1.005 58.719 58.000 -0.476 0.000 1.265 322 F CB -0.147 38.422 39.000 -0.720 0.000 1.087 322 F HN 0.116 nan 8.300 nan 0.000 0.511 323 V N -0.969 118.602 119.914 -0.572 0.000 2.914 323 V HA 0.479 4.577 4.120 -0.037 0.000 0.314 323 V C -0.528 175.409 176.094 -0.261 0.000 1.084 323 V CA -1.131 60.840 62.300 -0.547 0.000 0.963 323 V CB 1.509 32.900 31.823 -0.720 0.000 1.025 323 V HN 0.158 nan 8.190 nan 0.000 0.432 324 E N 1.167 121.245 120.200 -0.203 0.000 2.373 324 E HA 0.202 4.529 4.350 -0.037 0.000 0.267 324 E C -0.220 176.326 176.600 -0.089 0.000 1.032 324 E CA 0.141 56.471 56.400 -0.117 0.000 0.889 324 E CB 0.473 30.113 29.700 -0.100 0.000 0.984 324 E HN 0.896 nan 8.360 nan 0.000 0.425 325 E N 1.211 121.386 120.200 -0.042 0.000 2.183 325 E HA -0.191 4.137 4.350 -0.037 0.000 0.196 325 E C -1.827 174.784 176.600 0.018 0.000 1.364 325 E CA -0.182 56.217 56.400 -0.003 0.000 0.700 325 E CB -0.688 29.009 29.700 -0.004 0.000 1.106 325 E HN 0.440 nan 8.360 nan 0.000 0.347 326 P HA -0.193 nan 4.420 nan 0.000 0.220 326 P C 0.753 178.169 177.300 0.193 0.000 1.148 326 P CA 1.373 64.471 63.100 -0.003 0.000 0.803 326 P CB 0.221 31.932 31.700 0.019 0.000 0.782 327 E N -0.066 120.315 120.200 0.302 0.000 2.265 327 E HA -0.108 4.220 4.350 -0.037 0.000 0.196 327 E C 0.871 177.766 176.600 0.491 0.000 0.996 327 E CA 0.603 57.256 56.400 0.421 0.000 0.832 327 E CB -0.879 28.961 29.700 0.233 0.000 0.756 327 E HN 0.349 nan 8.360 nan 0.000 0.491 328 R N 0.863 121.552 120.500 0.315 0.000 2.347 328 R HA 0.156 4.474 4.340 -0.037 0.000 0.304 328 R C -0.562 175.919 176.300 0.301 0.000 1.072 328 R CA -0.524 55.722 56.100 0.243 0.000 0.980 328 R CB 0.258 30.608 30.300 0.083 0.000 0.986 328 R HN 0.040 nan 8.270 nan 0.000 0.448 329 F N 3.952 123.869 119.950 -0.054 0.000 2.404 329 F HA 0.142 4.647 4.527 -0.037 0.000 0.359 329 F C -0.525 175.157 175.800 -0.197 0.000 1.134 329 F CA -0.941 56.837 58.000 -0.370 0.000 1.160 329 F CB 0.365 38.846 39.000 -0.866 0.000 1.186 329 F HN 0.371 nan 8.300 nan 0.000 0.526 330 D N 6.734 126.815 120.400 -0.532 0.000 2.386 330 D HA 0.136 4.753 4.640 -0.037 0.000 0.247 330 D C 0.709 176.736 176.300 -0.456 0.000 1.336 330 D CA -0.381 53.344 54.000 -0.458 0.000 0.976 330 D CB 0.517 41.185 40.800 -0.220 0.000 1.257 330 D HN 0.586 nan 8.370 nan 0.000 0.570 331 I N 1.069 121.297 120.570 -0.571 0.000 3.176 331 I HA 0.024 4.172 4.170 -0.037 0.000 0.275 331 I C 1.346 177.328 176.117 -0.224 0.000 1.298 331 I CA 0.876 61.946 61.300 -0.383 0.000 1.445 331 I CB -0.263 37.499 38.000 -0.395 0.000 1.075 331 I HN 0.265 nan 8.210 nan 0.000 0.482 332 T N -1.659 112.769 114.554 -0.209 0.000 3.113 332 T HA 0.169 4.496 4.350 -0.037 0.000 0.256 332 T C 1.057 175.689 174.700 -0.113 0.000 1.131 332 T CA -0.241 61.775 62.100 -0.141 0.000 1.074 332 T CB -0.301 68.490 68.868 -0.128 0.000 0.944 332 T HN 0.367 nan 8.240 nan 0.000 0.516 333 R N 1.818 122.244 120.500 -0.124 0.000 2.640 333 R HA 0.213 4.531 4.340 -0.037 0.000 0.270 333 R C 0.450 176.708 176.300 -0.071 0.000 1.024 333 R CA -0.343 55.695 56.100 -0.103 0.000 1.085 333 R CB 0.416 30.648 30.300 -0.114 0.000 0.963 333 R HN 0.335 nan 8.270 nan 0.000 0.426 334 R N 3.734 124.196 120.500 -0.063 0.000 2.489 334 R HA 0.067 4.385 4.340 -0.037 0.000 0.287 334 R C -2.047 174.240 176.300 -0.021 0.000 1.053 334 R CA -1.210 54.868 56.100 -0.036 0.000 1.036 334 R CB 0.361 30.639 30.300 -0.038 0.000 0.966 334 R HN 0.314 nan 8.270 nan 0.000 0.432 335 P HA 0.033 nan 4.420 nan 0.000 0.264 335 P C -1.328 176.009 177.300 0.063 0.000 1.193 335 P CA 0.173 63.313 63.100 0.066 0.000 0.763 335 P CB 1.296 33.054 31.700 0.098 0.000 0.810 336 A N 5.209 128.083 122.820 0.089 0.000 2.322 336 A HA 0.687 4.984 4.320 -0.037 0.000 0.327 336 A C -2.336 175.406 177.584 0.264 0.000 1.134 336 A CA -1.650 50.448 52.037 0.101 0.000 0.831 336 A CB 0.365 19.282 19.000 -0.139 0.000 1.288 336 A HN 0.401 nan 8.150 nan 0.000 0.472 337 P HA 0.203 nan 4.420 nan 0.000 0.238 337 P C -0.656 176.754 177.300 0.183 0.000 1.794 337 P CA 0.048 63.258 63.100 0.184 0.000 1.088 337 P CB -0.766 31.033 31.700 0.166 0.000 1.923 338 H N 0.618 119.903 119.070 0.358 0.000 2.730 338 H HA 0.182 4.716 4.556 -0.037 0.000 0.376 338 H C 0.478 175.829 175.328 0.039 0.000 1.299 338 H CA -0.594 55.551 56.048 0.161 0.000 1.447 338 H CB 0.383 30.299 29.762 0.256 0.000 1.493 338 H HN 0.152 nan 8.280 nan 0.000 0.619 339 L N 0.805 122.117 121.223 0.148 0.000 2.965 339 L HA 0.349 4.667 4.340 -0.037 0.000 0.254 339 L C 1.800 178.780 176.870 0.183 0.000 1.220 339 L CA 0.239 55.123 54.840 0.073 0.000 1.023 339 L CB -0.018 41.956 42.059 -0.141 0.000 1.355 339 L HN 0.888 nan 8.230 nan 0.000 0.545 340 A N -0.080 122.946 122.820 0.343 0.000 2.067 340 A HA -0.064 4.233 4.320 -0.037 0.000 0.219 340 A C 1.460 178.997 177.584 -0.077 0.000 1.158 340 A CA 1.323 53.376 52.037 0.026 0.000 0.661 340 A CB -0.363 18.473 19.000 -0.273 0.000 0.801 340 A HN 0.390 nan 8.150 nan 0.000 0.452 341 F N -0.456 119.628 119.950 0.223 0.000 2.641 341 F HA 0.433 4.937 4.527 -0.038 0.000 0.302 341 F C 1.560 177.414 175.800 0.090 0.000 1.098 341 F CA 0.127 58.206 58.000 0.131 0.000 1.318 341 F CB -0.296 38.792 39.000 0.148 0.000 1.035 341 F HN 0.413 nan 8.300 nan 0.000 0.551 342 G N 0.828 109.772 108.800 0.240 0.000 2.642 342 G HA2 -0.217 3.720 3.960 -0.037 0.000 0.231 342 G HA3 -0.217 3.720 3.960 -0.037 0.000 0.231 342 G C -0.973 174.099 174.900 0.286 0.000 1.338 342 G CA -0.323 44.894 45.100 0.196 0.000 0.883 342 G HN 0.282 nan 8.290 nan 0.000 0.570 343 F N -0.522 119.447 119.950 0.031 0.000 2.725 343 F HA 0.564 5.069 4.527 -0.037 0.000 0.309 343 F C 0.745 176.559 175.800 0.023 0.000 1.132 343 F CA 1.332 59.337 58.000 0.009 0.000 0.957 343 F CB 1.208 40.181 39.000 -0.044 0.000 1.286 343 F HN 2.521 nan 8.300 nan 0.000 0.440 344 G N 2.069 110.555 108.800 -0.524 0.000 2.527 344 G HA2 0.039 3.976 3.960 -0.037 0.000 0.227 344 G HA3 0.039 3.976 3.960 -0.037 0.000 0.227 344 G C 0.609 175.424 174.900 -0.142 0.000 1.291 344 G CA -0.101 44.816 45.100 -0.305 0.000 0.904 344 G HN 1.694 nan 8.290 nan 0.000 0.577 345 A N -1.739 121.044 122.820 -0.062 0.000 1.969 345 A HA 0.110 4.408 4.320 -0.037 0.000 0.218 345 A C 1.700 179.224 177.584 -0.100 0.000 1.169 345 A CA 2.171 54.160 52.037 -0.079 0.000 0.635 345 A CB -0.428 18.515 19.000 -0.094 0.000 0.810 345 A HN 0.778 nan 8.150 nan 0.000 0.445 346 H N 0.271 119.344 119.070 0.005 0.000 2.517 346 H HA 0.077 4.610 4.556 -0.038 0.000 0.282 346 H C 0.402 175.735 175.328 0.009 0.000 1.023 346 H CA 0.320 56.371 56.048 0.005 0.000 1.169 346 H CB -0.136 29.569 29.762 -0.096 0.000 1.454 346 H HN 0.849 nan 8.280 nan 0.000 0.556 347 Q N 0.359 120.208 119.800 0.081 0.000 2.414 347 Q HA -0.018 4.299 4.340 -0.037 0.000 0.288 347 Q C 0.218 176.261 176.000 0.070 0.000 1.086 347 Q CA -0.124 55.725 55.803 0.077 0.000 0.943 347 Q CB 0.728 29.486 28.738 0.033 0.000 1.282 347 Q HN 0.188 nan 8.270 nan 0.000 0.438 348 C N 4.215 123.574 119.300 0.098 0.000 2.592 348 C HA -0.005 4.433 4.460 -0.037 0.000 0.408 348 C C 1.618 176.630 174.990 0.036 0.000 1.436 348 C CA -0.223 58.854 59.018 0.097 0.000 1.595 348 C CB -1.582 26.287 27.740 0.215 0.000 2.487 348 C HN 1.044 nan 8.230 nan 0.000 0.610 349 I N 4.485 125.109 120.570 0.091 0.000 2.761 349 I HA 0.088 4.236 4.170 -0.037 0.000 0.261 349 I C 1.965 178.147 176.117 0.108 0.000 1.198 349 I CA 1.538 62.898 61.300 0.100 0.000 1.482 349 I CB -0.036 38.080 38.000 0.193 0.000 1.100 349 I HN 0.919 nan 8.210 nan 0.000 0.445 350 G N 0.345 109.243 108.800 0.163 0.000 3.284 350 G HA2 -0.028 3.909 3.960 -0.037 0.000 0.236 350 G HA3 -0.028 3.909 3.960 -0.037 0.000 0.236 350 G C 1.235 176.086 174.900 -0.081 0.000 1.158 350 G CA 0.041 45.244 45.100 0.172 0.000 0.774 350 G HN 0.571 nan 8.290 nan 0.000 0.545 351 Q N -0.242 119.363 119.800 -0.324 0.000 2.124 351 Q HA -0.133 4.185 4.340 -0.037 0.000 0.202 351 Q C 1.923 177.598 176.000 -0.542 0.000 0.977 351 Q CA 0.924 56.189 55.803 -0.897 0.000 0.850 351 Q CB -0.251 27.588 28.738 -1.498 0.000 0.901 351 Q HN 0.251 nan 8.270 nan 0.000 0.429 352 Q N 0.726 120.332 119.800 -0.324 0.000 2.119 352 Q HA -0.071 4.246 4.340 -0.037 0.000 0.201 352 Q C 2.143 178.073 176.000 -0.116 0.000 0.972 352 Q CA 0.860 56.547 55.803 -0.193 0.000 0.847 352 Q CB -0.339 28.293 28.738 -0.177 0.000 0.903 352 Q HN 0.368 nan 8.270 nan 0.000 0.433 353 L N 0.790 121.948 121.223 -0.107 0.000 2.017 353 L HA -0.084 4.234 4.340 -0.037 0.000 0.208 353 L C 2.122 179.005 176.870 0.021 0.000 1.073 353 L CA 2.067 56.895 54.840 -0.020 0.000 0.745 353 L CB -0.936 41.162 42.059 0.065 0.000 0.894 353 L HN 0.130 nan 8.230 nan 0.000 0.432 354 A N -0.423 122.423 122.820 0.043 0.000 1.883 354 A HA -0.247 4.051 4.320 -0.037 0.000 0.217 354 A C 2.444 180.124 177.584 0.160 0.000 1.186 354 A CA 1.968 54.085 52.037 0.135 0.000 0.624 354 A CB -0.587 18.591 19.000 0.296 0.000 0.822 354 A HN 0.499 nan 8.150 nan 0.000 0.444 355 R N -0.763 119.825 120.500 0.146 0.000 2.073 355 R HA -0.076 4.241 4.340 -0.037 0.000 0.234 355 R C 2.051 178.416 176.300 0.109 0.000 1.134 355 R CA 1.661 57.866 56.100 0.176 0.000 0.952 355 R CB -0.510 29.873 30.300 0.139 0.000 0.850 355 R HN 0.592 nan 8.270 nan 0.000 0.433 356 I N 0.768 121.370 120.570 0.053 0.000 2.179 356 I HA -0.272 3.875 4.170 -0.037 0.000 0.242 356 I C 2.233 178.363 176.117 0.022 0.000 1.088 356 I CA 1.474 62.793 61.300 0.032 0.000 1.357 356 I CB -0.247 37.756 38.000 0.005 0.000 1.051 356 I HN 0.222 nan 8.210 nan 0.000 0.409 357 E N 0.619 120.823 120.200 0.006 0.000 2.051 357 E HA -0.218 4.109 4.350 -0.037 0.000 0.192 357 E C 2.342 178.896 176.600 -0.076 0.000 0.991 357 E CA 1.256 57.630 56.400 -0.042 0.000 0.799 357 E CB -0.148 29.517 29.700 -0.058 0.000 0.748 357 E HN 0.463 nan 8.360 nan 0.000 0.449 358 L N 0.701 121.906 121.223 -0.030 0.000 2.083 358 L HA -0.231 4.087 4.340 -0.037 0.000 0.209 358 L C 2.550 179.436 176.870 0.028 0.000 1.083 358 L CA 1.146 55.935 54.840 -0.085 0.000 0.752 358 L CB -0.362 41.786 42.059 0.148 0.000 0.899 358 L HN 0.156 nan 8.230 nan 0.000 0.433 359 Q N 0.044 119.916 119.800 0.120 0.000 2.061 359 Q HA -0.206 4.112 4.340 -0.037 0.000 0.204 359 Q C 2.300 178.367 176.000 0.113 0.000 0.984 359 Q CA 1.625 57.522 55.803 0.157 0.000 0.846 359 Q CB -0.117 28.694 28.738 0.122 0.000 0.902 359 Q HN 0.510 nan 8.270 nan 0.000 0.421 360 I N -0.376 120.221 120.570 0.046 0.000 2.252 360 I HA -0.232 3.915 4.170 -0.037 0.000 0.245 360 I C 2.133 178.265 176.117 0.024 0.000 1.102 360 I CA 0.587 61.907 61.300 0.034 0.000 1.385 360 I CB -0.154 37.850 38.000 0.008 0.000 1.064 360 I HN 0.052 nan 8.210 nan 0.000 0.414 361 V N 0.857 120.728 119.914 -0.071 0.000 2.255 361 V HA -0.311 3.787 4.120 -0.037 0.000 0.247 361 V C 2.228 178.309 176.094 -0.022 0.000 1.051 361 V CA 2.219 64.449 62.300 -0.116 0.000 1.018 361 V CB -0.653 30.918 31.823 -0.420 0.000 0.641 361 V HN 0.276 nan 8.190 nan 0.000 0.445 362 F N -0.330 119.730 119.950 0.184 0.000 2.186 362 F HA -0.121 4.384 4.527 -0.036 0.000 0.299 362 F C 2.663 178.629 175.800 0.276 0.000 1.090 362 F CA 1.452 59.612 58.000 0.266 0.000 1.307 362 F CB -0.271 38.907 39.000 0.298 0.000 1.019 362 F HN 0.131 nan 8.300 nan 0.000 0.489 363 E N 0.626 121.027 120.200 0.335 0.000 2.058 363 E HA -0.174 4.154 4.350 -0.037 0.000 0.194 363 E C 2.014 178.719 176.600 0.175 0.000 0.997 363 E CA 2.040 58.578 56.400 0.231 0.000 0.801 363 E CB -0.311 29.479 29.700 0.150 0.000 0.746 363 E HN 0.289 nan 8.360 nan 0.000 0.450 364 T N 2.344 116.970 114.554 0.120 0.000 2.770 364 T HA -0.066 4.262 4.350 -0.037 0.000 0.263 364 T C 2.028 176.714 174.700 -0.023 0.000 1.039 364 T CA 0.754 62.886 62.100 0.053 0.000 1.142 364 T CB -0.336 68.562 68.868 0.050 0.000 0.868 364 T HN 0.130 nan 8.240 nan 0.000 0.435 365 L N -0.028 121.156 121.223 -0.066 0.000 1.978 365 L HA -0.163 4.155 4.340 -0.037 0.000 0.218 365 L C 2.260 178.929 176.870 -0.334 0.000 1.075 365 L CA 2.038 56.684 54.840 -0.324 0.000 0.767 365 L CB -0.416 41.392 42.059 -0.418 0.000 0.890 365 L HN 0.275 nan 8.230 nan 0.000 0.434 366 F N -0.750 119.196 119.950 -0.006 0.000 2.325 366 F HA -0.139 4.366 4.527 -0.037 0.000 0.299 366 F C 2.754 178.538 175.800 -0.027 0.000 1.090 366 F CA 0.990 58.981 58.000 -0.015 0.000 1.392 366 F CB -0.239 38.776 39.000 0.025 0.000 1.053 366 F HN 0.077 nan 8.300 nan 0.000 0.521 367 R N 0.412 120.987 120.500 0.126 0.000 2.062 367 R HA -0.028 4.290 4.340 -0.037 0.000 0.226 367 R C 2.330 178.632 176.300 0.003 0.000 1.125 367 R CA 0.949 57.090 56.100 0.068 0.000 0.966 367 R CB -0.050 30.287 30.300 0.063 0.000 0.861 367 R HN 0.041 nan 8.270 nan 0.000 0.433 368 R N 0.152 120.612 120.500 -0.066 0.000 2.153 368 R HA 0.079 4.397 4.340 -0.037 0.000 0.218 368 R C 0.343 176.516 176.300 -0.212 0.000 1.072 368 R CA 0.608 56.636 56.100 -0.122 0.000 0.990 368 R CB 0.171 30.375 30.300 -0.160 0.000 0.889 368 R HN 0.253 nan 8.270 nan 0.000 0.452 369 L N 3.374 124.427 121.223 -0.284 0.000 2.506 369 L HA 0.320 4.638 4.340 -0.037 0.000 0.247 369 L C -2.253 174.559 176.870 -0.097 0.000 1.141 369 L CA -1.846 52.760 54.840 -0.389 0.000 0.973 369 L CB 1.317 42.930 42.059 -0.744 0.000 1.319 369 L HN -0.219 nan 8.230 nan 0.000 0.455 370 P HA 0.068 nan 4.420 nan 0.000 0.268 370 P C 0.869 178.122 177.300 -0.078 0.000 1.205 370 P CA 0.647 63.786 63.100 0.065 0.000 0.771 370 P CB 1.272 33.059 31.700 0.144 0.000 0.858 371 G N 1.396 110.084 108.800 -0.188 0.000 2.160 371 G HA2 -0.273 3.664 3.960 -0.037 0.000 0.251 371 G HA3 -0.273 3.664 3.960 -0.037 0.000 0.251 371 G C -0.051 174.708 174.900 -0.234 0.000 1.008 371 G CA -0.076 44.689 45.100 -0.559 0.000 0.724 371 G HN 0.614 nan 8.290 nan 0.000 0.514 372 L N 0.940 122.157 121.223 -0.010 0.000 2.578 372 L HA 0.541 4.859 4.340 -0.037 0.000 0.279 372 L C 0.866 177.784 176.870 0.081 0.000 1.227 372 L CA 1.035 55.915 54.840 0.066 0.000 0.900 372 L CB 0.287 42.334 42.059 -0.019 0.000 1.144 372 L HN 0.666 nan 8.230 nan 0.000 0.496 373 R N 4.023 124.572 120.500 0.081 0.000 2.734 373 R HA 0.509 4.827 4.340 -0.037 0.000 0.271 373 R C -1.587 174.754 176.300 0.069 0.000 1.021 373 R CA -1.125 55.017 56.100 0.070 0.000 0.893 373 R CB 0.565 30.893 30.300 0.047 0.000 1.244 373 R HN 0.531 nan 8.270 nan 0.000 0.464 374 L N 1.873 123.130 121.223 0.057 0.000 2.490 374 L HA 0.181 4.499 4.340 -0.037 0.000 0.274 374 L C 1.410 178.308 176.870 0.047 0.000 1.201 374 L CA 0.255 55.126 54.840 0.052 0.000 0.869 374 L CB 1.125 43.212 42.059 0.047 0.000 1.123 374 L HN 1.000 nan 8.230 nan 0.000 0.484 375 A N 3.655 126.503 122.820 0.046 0.000 2.169 375 A HA 0.094 4.392 4.320 -0.037 0.000 0.212 375 A C 0.672 178.273 177.584 0.028 0.000 1.153 375 A CA 0.791 52.847 52.037 0.032 0.000 0.756 375 A CB 0.006 19.025 19.000 0.030 0.000 0.813 375 A HN 0.592 nan 8.150 nan 0.000 0.471 376 K N 0.086 120.507 120.400 0.035 0.000 2.469 376 K HA 0.432 4.730 4.320 -0.037 0.000 0.254 376 K C -3.233 173.393 176.600 0.044 0.000 0.939 376 K CA -2.322 53.986 56.287 0.035 0.000 0.812 376 K CB 1.489 34.009 32.500 0.033 0.000 1.301 376 K HN -0.109 nan 8.250 nan 0.000 0.433 377 P HA -0.046 nan 4.420 nan 0.000 0.266 377 P C 1.224 178.570 177.300 0.077 0.000 1.193 377 P CA -0.160 62.974 63.100 0.056 0.000 0.770 377 P CB 0.344 32.075 31.700 0.052 0.000 0.836 378 V N 1.280 121.255 119.914 0.101 0.000 2.380 378 V HA -0.267 3.831 4.120 -0.037 0.000 0.251 378 V C 2.058 178.257 176.094 0.174 0.000 1.063 378 V CA 2.108 64.506 62.300 0.163 0.000 1.055 378 V CB -1.663 30.292 31.823 0.219 0.000 0.657 378 V HN 0.581 nan 8.190 nan 0.000 0.455 379 E N 1.055 121.334 120.200 0.132 0.000 2.418 379 E HA -0.190 4.138 4.350 -0.037 0.000 0.197 379 E C 1.641 178.307 176.600 0.109 0.000 1.026 379 E CA 1.112 57.587 56.400 0.126 0.000 0.862 379 E CB -0.389 29.365 29.700 0.091 0.000 0.799 379 E HN 0.787 nan 8.360 nan 0.000 0.518 380 E N 0.717 120.969 120.200 0.087 0.000 2.478 380 E HA 0.139 4.467 4.350 -0.037 0.000 0.194 380 E C 0.434 177.061 176.600 0.045 0.000 1.045 380 E CA -0.212 56.226 56.400 0.063 0.000 0.868 380 E CB 0.208 29.937 29.700 0.048 0.000 0.885 380 E HN 0.225 nan 8.360 nan 0.000 0.505 381 L N 1.777 123.020 121.223 0.034 0.000 2.461 381 L HA 0.130 4.448 4.340 -0.037 0.000 0.272 381 L C 0.463 177.263 176.870 -0.117 0.000 1.197 381 L CA 0.312 55.091 54.840 -0.101 0.000 0.836 381 L CB 0.362 42.270 42.059 -0.251 0.000 1.105 381 L HN -0.096 nan 8.230 nan 0.000 0.477 382 R N 2.792 123.205 120.500 -0.144 0.000 2.310 382 R HA 0.443 4.761 4.340 -0.037 0.000 0.324 382 R C -1.263 174.991 176.300 -0.076 0.000 0.955 382 R CA -0.547 55.579 56.100 0.044 0.000 0.830 382 R CB 1.181 31.602 30.300 0.201 0.000 1.154 382 R HN 0.265 nan 8.270 nan 0.000 0.458 383 F N 1.621 121.658 119.950 0.145 0.000 2.394 383 F HA 0.363 4.867 4.527 -0.038 0.000 0.340 383 F C 1.130 176.960 175.800 0.049 0.000 1.105 383 F CA -0.678 57.394 58.000 0.119 0.000 1.124 383 F CB 0.997 40.142 39.000 0.242 0.000 1.145 383 F HN 0.160 nan 8.300 nan 0.000 0.505 384 R N 2.474 122.995 120.500 0.034 0.000 2.296 384 R HA 0.149 4.467 4.340 -0.037 0.000 0.323 384 R C -0.690 175.787 176.300 0.294 0.000 1.067 384 R CA -0.099 55.981 56.100 -0.032 0.000 0.946 384 R CB 0.125 30.356 30.300 -0.116 0.000 0.991 384 R HN 0.596 nan 8.270 nan 0.000 0.448 385 H N 2.179 121.306 119.070 0.095 0.000 2.840 385 H HA 0.185 4.719 4.556 -0.036 0.000 0.340 385 H C -1.607 173.704 175.328 -0.028 0.000 1.004 385 H CA -0.667 55.356 56.048 -0.042 0.000 1.288 385 H CB 1.773 31.361 29.762 -0.290 0.000 1.607 385 H HN 0.525 nan 8.280 nan 0.000 0.522 386 D N 6.453 126.644 120.400 -0.349 0.000 2.328 386 D HA 0.232 4.850 4.640 -0.037 0.000 0.243 386 D C 1.031 177.193 176.300 -0.230 0.000 1.324 386 D CA -0.104 53.772 54.000 -0.207 0.000 0.966 386 D CB 0.093 40.801 40.800 -0.152 0.000 1.324 386 D HN 0.803 nan 8.370 nan 0.000 0.549 387 I N 0.124 120.489 120.570 -0.341 0.000 4.381 387 I HA -0.382 3.766 4.170 -0.037 0.000 0.070 387 I C 0.616 176.485 176.117 -0.413 0.000 0.586 387 I CA 1.838 63.013 61.300 -0.209 0.000 1.055 387 I CB -1.383 36.610 38.000 -0.011 0.000 0.943 387 I HN 0.392 nan 8.210 nan 0.000 0.171 388 V N -2.103 117.513 119.914 -0.496 0.000 3.126 388 V HA 0.677 4.775 4.120 -0.037 0.000 0.314 388 V C -0.226 175.545 176.094 -0.538 0.000 1.138 388 V CA -1.075 60.944 62.300 -0.469 0.000 1.034 388 V CB 1.845 33.517 31.823 -0.253 0.000 1.075 388 V HN 0.095 nan 8.190 nan 0.000 0.442 389 F N 1.363 121.266 119.950 -0.078 0.000 2.495 389 F HA 0.444 4.949 4.527 -0.037 0.000 0.365 389 F C 0.657 176.418 175.800 -0.064 0.000 1.090 389 F CA 0.281 58.317 58.000 0.060 0.000 1.235 389 F CB 0.382 39.417 39.000 0.058 0.000 1.119 389 F HN 0.497 nan 8.300 nan 0.000 0.562 390 Y N 0.905 121.310 120.300 0.174 0.000 2.444 390 Y HA 0.425 4.953 4.550 -0.037 0.000 0.249 390 Y C 1.260 177.224 175.900 0.107 0.000 1.134 390 Y CA 0.425 58.583 58.100 0.096 0.000 1.261 390 Y CB 0.501 38.974 38.460 0.022 0.000 1.143 390 Y HN 0.760 nan 8.280 nan 0.000 0.523 391 G N -0.209 108.774 108.800 0.306 0.000 2.320 391 G HA2 0.218 4.156 3.960 -0.037 0.000 0.274 391 G HA3 0.218 4.156 3.960 -0.037 0.000 0.274 391 G C -1.686 173.309 174.900 0.158 0.000 1.324 391 G CA -0.566 44.660 45.100 0.210 0.000 0.957 391 G HN 0.166 nan 8.290 nan 0.000 0.481 392 V N -2.495 117.428 119.914 0.014 0.000 2.667 392 V HA 0.693 4.791 4.120 -0.037 0.000 0.308 392 V C 1.209 177.244 176.094 -0.099 0.000 1.048 392 V CA -0.212 61.983 62.300 -0.174 0.000 0.928 392 V CB 1.437 33.106 31.823 -0.255 0.000 1.004 392 V HN 0.857 nan 8.190 nan 0.000 0.444 393 H N 1.344 120.390 119.070 -0.040 0.000 2.357 393 H HA 0.063 4.596 4.556 -0.038 0.000 0.301 393 H C 0.736 176.063 175.328 -0.002 0.000 1.082 393 H CA 1.933 57.980 56.048 -0.003 0.000 1.342 393 H CB 0.414 30.175 29.762 -0.002 0.000 1.389 393 H HN 0.866 nan 8.280 nan 0.000 0.511 394 E N 0.044 120.309 120.200 0.108 0.000 2.413 394 E HA 0.368 4.696 4.350 -0.037 0.000 0.277 394 E C -1.549 175.070 176.600 0.033 0.000 0.958 394 E CA -1.077 55.364 56.400 0.069 0.000 0.779 394 E CB 2.218 31.956 29.700 0.064 0.000 1.278 394 E HN -0.038 nan 8.360 nan 0.000 0.456 395 L N 1.467 122.719 121.223 0.049 0.000 2.490 395 L HA 0.389 4.707 4.340 -0.037 0.000 0.256 395 L C -2.920 173.984 176.870 0.058 0.000 1.089 395 L CA -1.662 53.207 54.840 0.048 0.000 0.916 395 L CB 1.349 43.447 42.059 0.065 0.000 1.188 395 L HN 0.278 nan 8.230 nan 0.000 0.476 396 P HA 0.279 nan 4.420 nan 0.000 0.271 396 P C -1.000 176.340 177.300 0.067 0.000 1.233 396 P CA 0.043 63.178 63.100 0.058 0.000 0.764 396 P CB 1.024 32.750 31.700 0.044 0.000 0.825 397 V N 1.015 120.986 119.914 0.095 0.000 2.876 397 V HA 0.844 4.941 4.120 -0.037 0.000 0.312 397 V C -0.373 175.827 176.094 0.177 0.000 1.085 397 V CA -0.594 61.778 62.300 0.121 0.000 0.945 397 V CB 2.128 34.015 31.823 0.107 0.000 1.017 397 V HN 0.463 nan 8.190 nan 0.000 0.428 398 T N 1.547 116.191 114.554 0.150 0.000 2.910 398 T HA 0.910 5.238 4.350 -0.037 0.000 0.287 398 T C -0.781 174.074 174.700 0.259 0.000 1.050 398 T CA -0.295 61.855 62.100 0.083 0.000 1.011 398 T CB 1.940 70.752 68.868 -0.094 0.000 1.195 398 T HN 1.376 nan 8.240 nan 0.000 0.540 399 W N -1.634 119.633 121.300 -0.055 0.000 2.961 399 W HA 0.679 5.316 4.660 -0.037 0.000 0.368 399 W C -0.685 175.828 176.519 -0.011 0.000 1.213 399 W CA -1.233 56.049 57.345 -0.105 0.000 1.173 399 W CB 0.122 29.515 29.460 -0.112 0.000 1.487 399 W HN 0.755 nan 8.180 nan 0.000 0.585 400 H N 0.000 119.171 119.070 0.169 0.000 2.539 400 H HA 0.000 4.534 4.556 -0.037 0.000 0.296 400 H CA 0.000 56.075 56.048 0.046 0.000 1.023 400 H CB 0.000 29.820 29.762 0.096 0.000 1.292 400 H HN 0.000 nan 8.280 nan 0.000 0.496