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 3cl6_1_A DATA FIRST_RESID 3 DATA SEQUENCE VDYPRDLIGY GSNPPHPHWP GKARIALSFV LNYEEGGERN ILHGDKESEA DATA SEQUENCE FLSEMVSAQP LQGERNMSME SLYEYGSRAG VWRILKLFKA FDIPLTIFAV DATA SEQUENCE AMAAQRHPDV IRAMVAAGHE ICSHGYRWID YQYMDEAQER EHMLEAIRIL DATA SEQUENCE TELTGERPLG WYTGRTGPNT RRLVMEEGGF LYDCDTYDDD LPYWEPNNPT DATA SEQUENCE GKPHLVIPYT LDTNDMRFTQ VQGFNKGDDF FEYLKDAFDV LYAEGAEAPK DATA SEQUENCE MLSIGLHCRL IGRPARLAAL QRFIEYAKSH EQVWFTRRVD IARHWHATHP DATA SEQUENCE YT 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.133 176.094 0.066 0.000 1.182 3 V CA 0.000 62.327 62.300 0.044 0.000 1.235 3 V CB 0.000 31.842 31.823 0.031 0.000 1.184 4 D N 3.468 123.916 120.400 0.079 0.000 2.479 4 D HA 0.318 4.959 4.640 0.002 0.000 0.247 4 D C -0.654 175.721 176.300 0.125 0.000 1.119 4 D CA -0.153 53.897 54.000 0.084 0.000 0.922 4 D CB 0.702 41.530 40.800 0.047 0.000 1.014 4 D HN 0.481 nan 8.370 nan 0.000 0.510 5 Y N 3.565 123.866 120.300 0.001 0.000 2.584 5 Y HA 0.190 4.741 4.550 0.002 0.000 0.351 5 Y C -1.001 174.900 175.900 0.001 0.000 1.030 5 Y CA -2.113 55.988 58.100 0.001 0.000 1.332 5 Y CB 0.880 39.339 38.460 -0.000 0.000 1.148 5 Y HN 0.292 nan 8.280 nan 0.000 0.528 6 P HA -0.078 nan 4.420 nan 0.000 0.223 6 P C -0.344 176.811 177.300 -0.242 0.000 1.151 6 P CA 0.926 63.902 63.100 -0.208 0.000 0.787 6 P CB 0.328 31.916 31.700 -0.186 0.000 0.788 7 R N 0.847 121.070 120.500 -0.462 0.000 2.441 7 R HA 0.281 4.622 4.340 0.002 0.000 0.284 7 R C 0.043 176.299 176.300 -0.073 0.000 1.070 7 R CA -0.462 55.479 56.100 -0.264 0.000 1.047 7 R CB 0.302 30.410 30.300 -0.320 0.000 1.016 7 R HN -0.084 nan 8.270 nan 0.000 0.477 8 D N 3.333 123.709 120.400 -0.040 0.000 2.443 8 D HA 0.100 4.740 4.640 0.002 0.000 0.221 8 D C 0.410 176.697 176.300 -0.021 0.000 1.097 8 D CA -0.196 53.789 54.000 -0.025 0.000 0.865 8 D CB 0.799 41.551 40.800 -0.080 0.000 1.034 8 D HN 0.453 nan 8.370 nan 0.000 0.511 9 L N 3.344 124.590 121.223 0.038 0.000 2.509 9 L HA 0.144 4.484 4.340 0.002 0.000 0.222 9 L C 1.792 178.660 176.870 -0.003 0.000 1.123 9 L CA 0.305 55.168 54.840 0.039 0.000 0.856 9 L CB 0.152 42.265 42.059 0.091 0.000 0.985 9 L HN 0.464 nan 8.230 nan 0.000 0.456 10 I N -1.467 119.088 120.570 -0.025 0.000 2.729 10 I HA 0.157 4.328 4.170 0.002 0.000 0.256 10 I C 1.770 177.838 176.117 -0.081 0.000 1.115 10 I CA 0.656 61.936 61.300 -0.034 0.000 1.446 10 I CB -0.311 37.680 38.000 -0.016 0.000 1.176 10 I HN 0.294 nan 8.210 nan 0.000 0.446 11 G N 0.960 109.659 108.800 -0.168 0.000 2.583 11 G HA2 -0.368 3.593 3.960 0.002 0.000 0.292 11 G HA3 -0.368 3.593 3.960 0.002 0.000 0.292 11 G C 0.354 175.098 174.900 -0.261 0.000 1.203 11 G CA 0.698 45.596 45.100 -0.336 0.000 0.987 11 G HN 0.231 nan 8.290 nan 0.000 0.554 12 Y N 3.086 123.342 120.300 -0.074 0.000 2.529 12 Y HA 0.356 4.907 4.550 0.001 0.000 0.290 12 Y C 2.409 178.299 175.900 -0.016 0.000 1.177 12 Y CA 1.424 59.508 58.100 -0.027 0.000 1.305 12 Y CB -0.524 37.926 38.460 -0.016 0.000 1.047 12 Y HN 1.610 nan 8.280 nan 0.000 0.522 13 G N 0.607 109.463 108.800 0.094 0.000 2.614 13 G HA2 -0.405 3.556 3.960 0.002 0.000 0.303 13 G HA3 -0.405 3.556 3.960 0.002 0.000 0.303 13 G C 1.285 176.227 174.900 0.070 0.000 1.270 13 G CA 0.894 46.032 45.100 0.063 0.000 0.988 13 G HN 0.596 nan 8.290 nan 0.000 0.551 14 S N 0.269 115.998 115.700 0.048 0.000 2.603 14 S HA 0.165 4.636 4.470 0.002 0.000 0.220 14 S C 0.729 175.346 174.600 0.028 0.000 0.967 14 S CA 0.935 59.155 58.200 0.033 0.000 0.920 14 S CB -0.001 63.212 63.200 0.021 0.000 0.773 14 S HN 0.612 nan 8.310 nan 0.000 0.529 15 N N 3.374 122.101 118.700 0.045 0.000 2.918 15 N HA 0.305 5.046 4.740 0.002 0.000 0.270 15 N C -3.049 172.446 175.510 -0.025 0.000 1.536 15 N CA -0.891 52.169 53.050 0.016 0.000 0.877 15 N CB 1.301 39.806 38.487 0.029 0.000 1.190 15 N HN 0.396 nan 8.380 nan 0.000 0.492 16 P HA 0.236 nan 4.420 nan 0.000 0.275 16 P C -2.428 174.658 177.300 -0.356 0.000 1.228 16 P CA -0.771 62.144 63.100 -0.308 0.000 0.786 16 P CB 0.332 31.919 31.700 -0.188 0.000 0.927 17 P HA 0.081 nan 4.420 nan 0.000 0.274 17 P C -0.262 176.858 177.300 -0.300 0.000 1.231 17 P CA 0.001 62.870 63.100 -0.385 0.000 0.790 17 P CB 0.485 31.836 31.700 -0.581 0.000 0.951 18 H N 3.822 122.686 119.070 -0.343 0.000 2.742 18 H HA 0.124 4.681 4.556 0.001 0.000 0.302 18 H C -1.595 173.332 175.328 -0.669 0.000 1.069 18 H CA -1.826 53.914 56.048 -0.514 0.000 1.446 18 H CB 1.063 30.469 29.762 -0.593 0.000 1.462 18 H HN 0.234 nan 8.280 nan 0.000 0.499 19 P HA -0.031 nan 4.420 nan 0.000 0.236 19 P C -0.553 176.473 177.300 -0.457 0.000 1.177 19 P CA 0.334 63.020 63.100 -0.690 0.000 0.773 19 P CB 0.057 30.832 31.700 -1.541 0.000 0.878 20 H N -2.189 116.887 119.070 0.010 0.000 2.527 20 H HA -0.163 4.394 4.556 0.001 0.000 0.321 20 H C -0.439 174.929 175.328 0.067 0.000 1.092 20 H CA -0.184 55.871 56.048 0.011 0.000 1.118 20 H CB -2.684 27.000 29.762 -0.129 0.000 1.536 20 H HN 0.354 nan 8.280 nan 0.000 0.407 21 W N 0.520 121.871 121.300 0.085 0.000 2.209 21 W HA 0.127 4.788 4.660 0.001 0.000 0.344 21 W C -1.568 174.684 176.519 -0.445 0.000 1.285 21 W CA -2.102 55.036 57.345 -0.346 0.000 1.267 21 W CB 0.041 29.396 29.460 -0.175 0.000 1.167 21 W HN 0.124 nan 8.180 nan 0.000 0.574 22 P HA 0.011 nan 4.420 nan 0.000 0.266 22 P C 0.625 177.753 177.300 -0.287 0.000 1.193 22 P CA 1.225 64.024 63.100 -0.501 0.000 0.770 22 P CB 0.371 31.558 31.700 -0.855 0.000 0.836 23 G N 1.662 110.394 108.800 -0.113 0.000 2.225 23 G HA2 -0.318 3.643 3.960 0.002 0.000 0.267 23 G HA3 -0.318 3.643 3.960 0.002 0.000 0.267 23 G C 0.303 175.221 174.900 0.031 0.000 1.024 23 G CA 0.283 45.374 45.100 -0.014 0.000 0.784 23 G HN 0.596 nan 8.290 nan 0.000 0.507 24 K N -3.232 117.187 120.400 0.032 0.000 3.069 24 K HA -0.214 4.107 4.320 0.002 0.000 0.267 24 K C 0.847 177.512 176.600 0.108 0.000 1.082 24 K CA 1.336 57.666 56.287 0.071 0.000 0.782 24 K CB -2.410 30.122 32.500 0.054 0.000 1.230 24 K HN 2.024 nan 8.250 nan 0.000 0.488 25 A N 0.887 123.796 122.820 0.148 0.000 2.511 25 A HA 0.208 4.529 4.320 0.002 0.000 0.242 25 A C 1.328 179.037 177.584 0.208 0.000 1.069 25 A CA 0.077 52.230 52.037 0.194 0.000 0.763 25 A CB 0.208 19.347 19.000 0.231 0.000 1.001 25 A HN 0.383 nan 8.150 nan 0.000 0.498 26 R N 0.763 121.304 120.500 0.069 0.000 2.276 26 R HA 0.359 4.699 4.340 0.002 0.000 0.196 26 R C 0.070 176.359 176.300 -0.017 0.000 0.961 26 R CA 0.592 56.635 56.100 -0.094 0.000 1.024 26 R CB 0.111 30.102 30.300 -0.516 0.000 0.940 26 R HN 0.752 nan 8.270 nan 0.000 0.480 27 I N -0.702 119.916 120.570 0.080 0.000 2.842 27 I HA 0.381 4.552 4.170 0.002 0.000 0.297 27 I C -1.837 174.192 176.117 -0.147 0.000 1.380 27 I CA -0.955 60.346 61.300 0.002 0.000 1.018 27 I CB 2.041 39.930 38.000 -0.185 0.000 1.311 27 I HN -0.115 nan 8.210 nan 0.000 0.439 28 A N 7.672 130.259 122.820 -0.389 0.000 2.318 28 A HA 0.800 5.121 4.320 0.002 0.000 0.324 28 A C -1.446 175.879 177.584 -0.432 0.000 1.170 28 A CA -0.522 51.140 52.037 -0.625 0.000 0.810 28 A CB 1.005 19.192 19.000 -1.355 0.000 1.198 28 A HN 0.619 nan 8.150 nan 0.000 0.484 29 L N 1.959 122.941 121.223 -0.403 0.000 2.313 29 L HA 0.543 4.884 4.340 0.002 0.000 0.283 29 L C 0.318 177.026 176.870 -0.271 0.000 1.013 29 L CA -0.457 54.204 54.840 -0.298 0.000 0.816 29 L CB 2.016 43.958 42.059 -0.195 0.000 1.236 29 L HN 0.654 nan 8.230 nan 0.000 0.419 30 S N 3.497 119.024 115.700 -0.288 0.000 2.601 30 S HA 0.533 5.004 4.470 0.002 0.000 0.312 30 S C -0.654 173.811 174.600 -0.225 0.000 1.107 30 S CA -0.542 57.525 58.200 -0.223 0.000 1.129 30 S CB 0.034 63.092 63.200 -0.235 0.000 0.982 30 S HN 0.296 nan 8.310 nan 0.000 0.469 31 F N 3.650 123.556 119.950 -0.073 0.000 2.427 31 F HA 0.462 4.990 4.527 0.002 0.000 0.352 31 F C 0.338 175.969 175.800 -0.281 0.000 1.100 31 F CA -0.368 57.585 58.000 -0.078 0.000 1.191 31 F CB 1.232 40.252 39.000 0.034 0.000 1.128 31 F HN 0.184 nan 8.300 nan 0.000 0.533 32 V N 5.203 125.024 119.914 -0.155 0.000 2.531 32 V HA 0.377 4.497 4.120 0.002 0.000 0.301 32 V C -0.965 174.907 176.094 -0.371 0.000 1.034 32 V CA -0.809 61.237 62.300 -0.423 0.000 0.865 32 V CB 1.927 33.342 31.823 -0.680 0.000 0.995 32 V HN 0.480 nan 8.190 nan 0.000 0.424 33 L N 5.579 126.549 121.223 -0.422 0.000 2.298 33 L HA 0.544 4.885 4.340 0.002 0.000 0.284 33 L C 0.080 176.786 176.870 -0.274 0.000 1.013 33 L CA 0.072 54.724 54.840 -0.313 0.000 0.824 33 L CB 1.155 43.031 42.059 -0.305 0.000 1.221 33 L HN 0.592 nan 8.230 nan 0.000 0.418 34 N N 4.156 122.688 118.700 -0.281 0.000 2.520 34 N HA 0.083 4.824 4.740 0.002 0.000 0.273 34 N C -1.473 174.028 175.510 -0.015 0.000 1.155 34 N CA -0.033 52.938 53.050 -0.131 0.000 0.967 34 N CB 1.021 39.351 38.487 -0.261 0.000 1.092 34 N HN 0.551 nan 8.380 nan 0.000 0.457 35 Y N 1.448 121.728 120.300 -0.033 0.000 2.555 35 Y HA 0.204 4.755 4.550 0.002 0.000 0.326 35 Y C 0.262 176.121 175.900 -0.069 0.000 0.984 35 Y CA -0.281 57.774 58.100 -0.076 0.000 1.298 35 Y CB 0.614 39.020 38.460 -0.090 0.000 1.094 35 Y HN 0.575 nan 8.280 nan 0.000 0.500 36 E N 1.848 121.743 120.200 -0.507 0.000 2.485 36 E HA 0.068 4.419 4.350 0.002 0.000 0.213 36 E C -0.472 175.902 176.600 -0.376 0.000 0.923 36 E CA -0.037 56.084 56.400 -0.465 0.000 1.054 36 E CB 0.646 29.836 29.700 -0.851 0.000 1.077 36 E HN 0.532 nan 8.360 nan 0.000 0.509 37 E N 0.599 120.479 120.200 -0.535 0.000 2.328 37 E HA 0.283 4.634 4.350 0.002 0.000 0.265 37 E C 0.775 177.284 176.600 -0.151 0.000 1.057 37 E CA 0.928 57.191 56.400 -0.229 0.000 0.916 37 E CB 0.710 30.246 29.700 -0.273 0.000 0.993 37 E HN 0.319 nan 8.360 nan 0.000 0.446 38 G N 2.205 111.018 108.800 0.021 0.000 2.179 38 G HA2 -0.203 3.758 3.960 0.002 0.000 0.220 38 G HA3 -0.203 3.758 3.960 0.002 0.000 0.220 38 G C 0.777 175.627 174.900 -0.083 0.000 0.990 38 G CA -0.117 45.004 45.100 0.036 0.000 0.646 38 G HN 0.764 nan 8.290 nan 0.000 0.517 39 G N 0.163 108.932 108.800 -0.051 0.000 3.528 39 G HA2 0.481 4.441 3.960 0.002 0.000 0.266 39 G HA3 0.481 4.441 3.960 0.002 0.000 0.266 39 G C 0.515 175.478 174.900 0.104 0.000 1.004 39 G CA 0.925 45.961 45.100 -0.107 0.000 0.853 39 G HN 0.757 nan 8.290 nan 0.000 0.501 40 E N 0.741 121.072 120.200 0.219 0.000 2.385 40 E HA 0.267 4.618 4.350 0.002 0.000 0.254 40 E C -0.466 176.260 176.600 0.211 0.000 1.228 40 E CA -0.651 55.937 56.400 0.313 0.000 0.956 40 E CB 0.912 30.699 29.700 0.145 0.000 1.116 40 E HN -0.011 nan 8.360 nan 0.000 0.507 41 R N 0.671 121.229 120.500 0.096 0.000 2.522 41 R HA 0.150 4.491 4.340 0.002 0.000 0.284 41 R C 0.132 176.372 176.300 -0.100 0.000 1.032 41 R CA 0.412 56.517 56.100 0.008 0.000 1.049 41 R CB 0.104 30.381 30.300 -0.039 0.000 0.956 41 R HN 0.486 nan 8.270 nan 0.000 0.422 42 N N 2.327 120.922 118.700 -0.176 0.000 2.647 42 N HA 0.030 4.771 4.740 0.002 0.000 0.259 42 N C 0.585 175.945 175.510 -0.251 0.000 1.098 42 N CA -0.453 52.387 53.050 -0.351 0.000 0.984 42 N CB 1.223 39.219 38.487 -0.817 0.000 1.683 42 N HN 0.570 nan 8.380 nan 0.000 0.501 43 I N 0.491 120.963 120.570 -0.163 0.000 2.567 43 I HA -0.125 4.046 4.170 0.002 0.000 0.257 43 I C 1.340 177.408 176.117 -0.082 0.000 1.184 43 I CA 0.929 62.175 61.300 -0.091 0.000 1.451 43 I CB -0.057 37.907 38.000 -0.061 0.000 1.089 43 I HN 0.405 nan 8.210 nan 0.000 0.441 44 L N 0.822 121.953 121.223 -0.153 0.000 2.131 44 L HA -0.163 4.178 4.340 0.002 0.000 0.210 44 L C 2.177 179.079 176.870 0.054 0.000 1.092 44 L CA 1.522 56.317 54.840 -0.076 0.000 0.759 44 L CB -0.959 41.035 42.059 -0.109 0.000 0.903 44 L HN 0.402 nan 8.230 nan 0.000 0.435 45 H N -1.093 117.973 119.070 -0.007 0.000 2.539 45 H HA 0.155 4.712 4.556 0.002 0.000 0.267 45 H C 1.592 176.925 175.328 0.009 0.000 0.982 45 H CA 0.214 56.259 56.048 -0.006 0.000 1.146 45 H CB 0.423 30.169 29.762 -0.026 0.000 1.382 45 H HN 0.443 nan 8.280 nan 0.000 0.577 46 G N 0.865 109.723 108.800 0.097 0.000 2.176 46 G HA2 -0.235 3.726 3.960 0.002 0.000 0.232 46 G HA3 -0.235 3.726 3.960 0.002 0.000 0.232 46 G C -0.145 174.782 174.900 0.045 0.000 0.986 46 G CA -0.012 45.129 45.100 0.067 0.000 0.643 46 G HN 0.325 nan 8.290 nan 0.000 0.522 47 D N 0.347 120.767 120.400 0.033 0.000 2.360 47 D HA 0.293 4.934 4.640 0.002 0.000 0.242 47 D C 1.643 177.933 176.300 -0.016 0.000 1.184 47 D CA 0.521 54.524 54.000 0.005 0.000 0.930 47 D CB 0.582 41.377 40.800 -0.009 0.000 1.161 47 D HN 0.563 nan 8.370 nan 0.000 0.447 48 K N -0.608 119.777 120.400 -0.025 0.000 2.459 48 K HA -0.005 4.316 4.320 0.002 0.000 0.193 48 K C 0.417 176.994 176.600 -0.038 0.000 1.030 48 K CA 0.474 56.743 56.287 -0.030 0.000 1.026 48 K CB 0.305 32.785 32.500 -0.033 0.000 0.809 48 K HN 0.581 nan 8.250 nan 0.000 0.504 49 E N 0.347 120.520 120.200 -0.045 0.000 2.437 49 E HA 0.189 4.540 4.350 0.002 0.000 0.280 49 E C -1.279 175.284 176.600 -0.060 0.000 1.044 49 E CA -1.107 55.264 56.400 -0.049 0.000 0.826 49 E CB 1.026 30.698 29.700 -0.046 0.000 1.358 49 E HN 0.087 nan 8.360 nan 0.000 0.459 50 S N 0.156 115.822 115.700 -0.057 0.000 2.632 50 S HA 0.308 4.779 4.470 0.002 0.000 0.267 50 S C 0.179 174.746 174.600 -0.055 0.000 1.276 50 S CA -0.719 57.439 58.200 -0.069 0.000 0.998 50 S CB 1.254 64.420 63.200 -0.056 0.000 0.953 50 S HN 0.596 nan 8.310 nan 0.000 0.547 51 E N -0.147 120.010 120.200 -0.071 0.000 2.383 51 E HA 0.531 4.882 4.350 0.002 0.000 0.264 51 E C 0.221 176.842 176.600 0.035 0.000 1.050 51 E CA 0.204 56.584 56.400 -0.033 0.000 0.896 51 E CB 1.027 30.642 29.700 -0.140 0.000 0.982 51 E HN 0.779 nan 8.360 nan 0.000 0.424 52 A N 4.284 127.169 122.820 0.109 0.000 2.548 52 A HA 0.186 4.507 4.320 0.002 0.000 0.236 52 A C -0.390 177.357 177.584 0.270 0.000 1.246 52 A CA -0.375 51.750 52.037 0.147 0.000 0.993 52 A CB 0.135 19.188 19.000 0.088 0.000 1.209 52 A HN 0.474 nan 8.150 nan 0.000 0.570 53 F N 1.418 121.459 119.950 0.152 0.000 2.394 53 F HA 0.563 5.090 4.527 0.001 0.000 0.340 53 F C 0.462 176.475 175.800 0.355 0.000 1.105 53 F CA -1.308 56.809 58.000 0.196 0.000 1.124 53 F CB 0.440 39.501 39.000 0.101 0.000 1.145 53 F HN 0.150 nan 8.300 nan 0.000 0.505 54 L N 4.586 125.713 121.223 -0.161 0.000 3.571 54 L HA -0.233 4.108 4.340 0.002 0.000 0.630 54 L C -0.406 176.395 176.870 -0.115 0.000 1.265 54 L CA 0.648 55.323 54.840 -0.276 0.000 0.998 54 L CB -2.233 39.516 42.059 -0.517 0.000 1.574 54 L HN 0.726 nan 8.230 nan 0.000 0.867 55 S N -2.478 113.199 115.700 -0.037 0.000 2.671 55 S HA 0.604 5.075 4.470 0.002 0.000 0.277 55 S C 0.718 175.296 174.600 -0.038 0.000 1.165 55 S CA -0.934 57.249 58.200 -0.030 0.000 0.822 55 S CB 2.013 65.283 63.200 0.118 0.000 1.150 55 S HN 0.212 nan 8.310 nan 0.000 0.479 56 E N 0.481 120.651 120.200 -0.050 0.000 2.333 56 E HA -0.027 4.324 4.350 0.002 0.000 0.198 56 E C 0.253 176.844 176.600 -0.014 0.000 1.007 56 E CA 0.954 57.327 56.400 -0.046 0.000 0.845 56 E CB -0.464 29.196 29.700 -0.068 0.000 0.766 56 E HN 0.638 nan 8.360 nan 0.000 0.507 57 M N 1.868 121.475 119.600 0.011 0.000 3.213 57 M HA 0.019 4.500 4.480 0.002 0.000 0.275 57 M C 1.320 177.638 176.300 0.030 0.000 1.424 57 M CA -0.259 55.055 55.300 0.023 0.000 1.561 57 M CB 0.412 33.035 32.600 0.039 0.000 1.109 57 M HN -0.136 nan 8.290 nan 0.000 0.552 58 V N -2.016 117.908 119.914 0.016 0.000 2.867 58 V HA -0.099 4.022 4.120 0.002 0.000 0.260 58 V C 1.309 177.420 176.094 0.027 0.000 1.099 58 V CA 1.541 63.851 62.300 0.017 0.000 1.122 58 V CB -0.324 31.502 31.823 0.004 0.000 0.708 58 V HN 0.705 nan 8.190 nan 0.000 0.490 59 S N 0.366 116.081 115.700 0.025 0.000 2.602 59 S HA 0.669 5.139 4.470 0.002 0.000 0.240 59 S C 0.954 175.572 174.600 0.029 0.000 0.992 59 S CA 0.115 58.330 58.200 0.025 0.000 0.971 59 S CB 0.155 63.364 63.200 0.014 0.000 0.855 59 S HN 0.883 nan 8.310 nan 0.000 0.481 60 A N 1.903 124.747 122.820 0.040 0.000 2.531 60 A HA 0.348 4.669 4.320 0.002 0.000 0.236 60 A C 0.387 177.996 177.584 0.042 0.000 1.062 60 A CA 0.343 52.405 52.037 0.043 0.000 0.760 60 A CB 0.265 19.300 19.000 0.059 0.000 0.995 60 A HN 0.288 nan 8.150 nan 0.000 0.501 61 Q N 0.753 120.569 119.800 0.026 0.000 2.387 61 Q HA 0.476 4.817 4.340 0.002 0.000 0.273 61 Q C -2.633 173.372 176.000 0.009 0.000 1.089 61 Q CA -1.975 53.838 55.803 0.017 0.000 0.824 61 Q CB 1.170 29.911 28.738 0.004 0.000 1.367 61 Q HN 0.482 nan 8.270 nan 0.000 0.443 62 P HA 0.106 nan 4.420 nan 0.000 0.266 62 P C -0.705 176.584 177.300 -0.018 0.000 1.195 62 P CA 0.187 63.278 63.100 -0.014 0.000 0.768 62 P CB 0.388 32.071 31.700 -0.028 0.000 0.838 63 L N 3.188 124.398 121.223 -0.022 0.000 2.280 63 L HA 0.264 4.605 4.340 0.002 0.000 0.287 63 L C 0.671 177.523 176.870 -0.029 0.000 1.023 63 L CA -0.831 53.995 54.840 -0.023 0.000 0.819 63 L CB 0.922 42.969 42.059 -0.020 0.000 1.212 63 L HN 0.239 nan 8.230 nan 0.000 0.420 64 Q N 2.444 122.227 119.800 -0.028 0.000 2.286 64 Q HA 0.132 4.473 4.340 0.002 0.000 0.267 64 Q C 1.107 177.091 176.000 -0.028 0.000 1.028 64 Q CA 0.732 56.517 55.803 -0.030 0.000 0.901 64 Q CB 1.273 29.994 28.738 -0.029 0.000 1.183 64 Q HN 0.931 nan 8.270 nan 0.000 0.392 65 G N 3.032 111.814 108.800 -0.030 0.000 2.179 65 G HA2 -0.229 3.732 3.960 0.002 0.000 0.257 65 G HA3 -0.229 3.732 3.960 0.002 0.000 0.257 65 G C -0.035 174.848 174.900 -0.028 0.000 1.010 65 G CA 0.289 45.373 45.100 -0.027 0.000 0.736 65 G HN 0.520 nan 8.290 nan 0.000 0.513 66 E N -0.664 119.517 120.200 -0.033 0.000 2.312 66 E HA 0.483 4.834 4.350 0.002 0.000 0.267 66 E C 0.191 176.765 176.600 -0.042 0.000 0.894 66 E CA -0.963 55.418 56.400 -0.032 0.000 0.773 66 E CB 1.364 31.049 29.700 -0.025 0.000 1.241 66 E HN 0.366 nan 8.360 nan 0.000 0.432 67 R N 1.425 121.901 120.500 -0.040 0.000 2.297 67 R HA 0.260 4.600 4.340 0.002 0.000 0.308 67 R C 0.159 176.439 176.300 -0.034 0.000 1.029 67 R CA -0.530 55.541 56.100 -0.048 0.000 0.929 67 R CB 0.637 30.910 30.300 -0.045 0.000 1.046 67 R HN 0.228 nan 8.270 nan 0.000 0.461 68 N N 4.258 122.936 118.700 -0.036 0.000 2.527 68 N HA 0.043 4.784 4.740 0.002 0.000 0.236 68 N C 0.704 176.208 175.510 -0.009 0.000 0.999 68 N CA -0.215 52.824 53.050 -0.018 0.000 0.935 68 N CB 0.904 39.383 38.487 -0.013 0.000 1.132 68 N HN 0.511 nan 8.380 nan 0.000 0.511 69 M N 1.267 120.866 119.600 -0.002 0.000 2.132 69 M HA -0.132 4.349 4.480 0.002 0.000 0.263 69 M C 2.071 178.385 176.300 0.024 0.000 1.065 69 M CA 1.071 56.375 55.300 0.007 0.000 1.122 69 M CB -1.505 31.099 32.600 0.008 0.000 1.365 69 M HN 0.626 nan 8.290 nan 0.000 0.411 70 S N 0.370 116.086 115.700 0.025 0.000 2.356 70 S HA -0.187 4.284 4.470 0.002 0.000 0.223 70 S C 2.019 176.656 174.600 0.062 0.000 1.032 70 S CA 1.536 59.758 58.200 0.037 0.000 1.005 70 S CB -0.653 62.563 63.200 0.028 0.000 0.867 70 S HN 0.370 nan 8.310 nan 0.000 0.449 71 M N 2.278 121.915 119.600 0.062 0.000 2.082 71 M HA -0.096 4.385 4.480 0.002 0.000 0.258 71 M C 2.009 178.390 176.300 0.135 0.000 1.069 71 M CA 1.828 57.191 55.300 0.105 0.000 1.102 71 M CB -0.791 31.841 32.600 0.053 0.000 1.336 71 M HN 0.426 nan 8.290 nan 0.000 0.404 72 E N -1.275 118.959 120.200 0.058 0.000 2.085 72 E HA -0.200 4.151 4.350 0.002 0.000 0.194 72 E C 2.117 178.793 176.600 0.127 0.000 0.994 72 E CA 1.530 57.966 56.400 0.060 0.000 0.801 72 E CB -0.359 29.349 29.700 0.014 0.000 0.743 72 E HN 0.562 nan 8.360 nan 0.000 0.453 73 S N 0.477 116.240 115.700 0.105 0.000 2.383 73 S HA -0.084 4.387 4.470 0.002 0.000 0.227 73 S C 2.000 176.685 174.600 0.141 0.000 1.026 73 S CA 0.622 58.888 58.200 0.109 0.000 0.981 73 S CB -0.103 63.143 63.200 0.078 0.000 0.818 73 S HN 0.143 nan 8.310 nan 0.000 0.472 74 L N -0.331 120.977 121.223 0.141 0.000 2.046 74 L HA -0.112 4.229 4.340 0.002 0.000 0.208 74 L C 2.245 179.183 176.870 0.113 0.000 1.077 74 L CA 1.433 56.339 54.840 0.109 0.000 0.747 74 L CB -0.610 41.498 42.059 0.081 0.000 0.896 74 L HN 0.351 nan 8.230 nan 0.000 0.432 75 Y N 0.422 120.743 120.300 0.034 0.000 2.200 75 Y HA -0.226 4.325 4.550 0.001 0.000 0.290 75 Y C 2.564 178.479 175.900 0.026 0.000 1.137 75 Y CA 1.309 59.414 58.100 0.008 0.000 1.163 75 Y CB -0.274 38.184 38.460 -0.004 0.000 0.988 75 Y HN 0.196 nan 8.280 nan 0.000 0.518 76 E N -1.299 119.017 120.200 0.192 0.000 2.209 76 E HA -0.286 4.065 4.350 0.002 0.000 0.196 76 E C 1.723 178.394 176.600 0.117 0.000 0.993 76 E CA 1.289 57.770 56.400 0.133 0.000 0.819 76 E CB -0.401 29.370 29.700 0.119 0.000 0.745 76 E HN 0.571 nan 8.360 nan 0.000 0.477 77 Y N 0.954 121.270 120.300 0.026 0.000 2.207 77 Y HA -0.209 4.342 4.550 0.002 0.000 0.287 77 Y C 2.280 178.181 175.900 0.003 0.000 1.156 77 Y CA 1.775 59.884 58.100 0.014 0.000 1.182 77 Y CB -0.547 37.903 38.460 -0.016 0.000 0.979 77 Y HN 0.012 nan 8.280 nan 0.000 0.521 78 G N -0.857 107.984 108.800 0.068 0.000 2.459 78 G HA2 -0.326 3.635 3.960 0.002 0.000 0.217 78 G HA3 -0.326 3.635 3.960 0.002 0.000 0.217 78 G C 1.799 176.666 174.900 -0.055 0.000 1.183 78 G CA 1.458 46.540 45.100 -0.030 0.000 0.776 78 G HN 0.522 nan 8.290 nan 0.000 0.552 79 S N 0.064 115.765 115.700 0.001 0.000 2.425 79 S HA 0.089 4.560 4.470 0.002 0.000 0.225 79 S C 2.213 176.912 174.600 0.165 0.000 1.024 79 S CA 0.655 58.935 58.200 0.132 0.000 0.951 79 S CB -0.111 63.218 63.200 0.215 0.000 0.796 79 S HN 0.416 nan 8.310 nan 0.000 0.498 80 R N 1.038 121.593 120.500 0.091 0.000 2.075 80 R HA 0.292 4.633 4.340 0.002 0.000 0.226 80 R C 2.227 178.614 176.300 0.144 0.000 1.114 80 R CA 1.274 57.455 56.100 0.135 0.000 0.972 80 R CB -0.223 30.102 30.300 0.042 0.000 0.869 80 R HN 0.555 nan 8.270 nan 0.000 0.437 81 A N -0.777 121.963 122.820 -0.133 0.000 1.917 81 A HA 0.252 4.572 4.320 0.002 0.000 0.200 81 A C 2.058 179.526 177.584 -0.194 0.000 1.671 81 A CA 0.444 52.350 52.037 -0.218 0.000 1.034 81 A CB -0.545 18.062 19.000 -0.654 0.000 1.057 81 A HN 0.310 nan 8.150 nan 0.000 0.507 82 G N -0.117 108.483 108.800 -0.334 0.000 2.418 82 G HA2 -0.085 3.876 3.960 0.002 0.000 0.217 82 G HA3 -0.085 3.876 3.960 0.002 0.000 0.217 82 G C 1.589 176.461 174.900 -0.047 0.000 1.158 82 G CA 1.451 46.504 45.100 -0.077 0.000 0.771 82 G HN 0.602 nan 8.290 nan 0.000 0.545 83 V N 0.097 119.923 119.914 -0.148 0.000 2.287 83 V HA -0.174 3.947 4.120 0.002 0.000 0.248 83 V C 2.448 178.391 176.094 -0.252 0.000 1.053 83 V CA 2.314 64.459 62.300 -0.258 0.000 1.027 83 V CB -0.432 31.137 31.823 -0.423 0.000 0.646 83 V HN 0.632 nan 8.190 nan 0.000 0.447 84 W N 0.116 121.415 121.300 -0.002 0.000 2.363 84 W HA -0.113 4.547 4.660 0.001 0.000 0.296 84 W C 2.729 179.260 176.519 0.019 0.000 1.212 84 W CA 1.541 58.887 57.345 0.001 0.000 1.260 84 W CB -0.471 28.983 29.460 -0.010 0.000 1.131 84 W HN 0.122 nan 8.180 nan 0.000 0.530 85 R N 0.912 121.538 120.500 0.210 0.000 2.073 85 R HA -0.166 4.175 4.340 0.002 0.000 0.234 85 R C 1.904 178.283 176.300 0.131 0.000 1.134 85 R CA 2.022 58.209 56.100 0.144 0.000 0.952 85 R CB -0.599 29.767 30.300 0.110 0.000 0.850 85 R HN 0.210 nan 8.270 nan 0.000 0.433 86 I N 0.803 121.447 120.570 0.123 0.000 2.252 86 I HA -0.288 3.883 4.170 0.002 0.000 0.245 86 I C 2.231 178.500 176.117 0.255 0.000 1.102 86 I CA 1.103 62.511 61.300 0.180 0.000 1.385 86 I CB -0.257 37.838 38.000 0.158 0.000 1.064 86 I HN 0.217 nan 8.210 nan 0.000 0.414 87 L N 0.572 121.893 121.223 0.163 0.000 2.083 87 L HA -0.220 4.121 4.340 0.002 0.000 0.209 87 L C 2.581 179.588 176.870 0.228 0.000 1.083 87 L CA 1.507 56.459 54.840 0.187 0.000 0.752 87 L CB -0.558 41.574 42.059 0.121 0.000 0.899 87 L HN 0.203 nan 8.230 nan 0.000 0.433 88 K N -0.287 120.224 120.400 0.186 0.000 2.097 88 K HA -0.209 4.112 4.320 0.002 0.000 0.206 88 K C 2.026 178.689 176.600 0.105 0.000 1.049 88 K CA 1.149 57.516 56.287 0.135 0.000 0.933 88 K CB -0.244 32.322 32.500 0.110 0.000 0.717 88 K HN 0.100 nan 8.250 nan 0.000 0.442 89 L N 0.347 121.630 121.223 0.100 0.000 2.027 89 L HA -0.101 4.240 4.340 0.002 0.000 0.206 89 L C 1.862 178.718 176.870 -0.023 0.000 1.074 89 L CA 1.668 56.517 54.840 0.015 0.000 0.745 89 L CB -0.427 41.570 42.059 -0.103 0.000 0.898 89 L HN 0.011 nan 8.230 nan 0.000 0.433 90 F N 0.056 120.032 119.950 0.042 0.000 2.234 90 F HA -0.133 4.394 4.527 0.001 0.000 0.299 90 F C 2.549 178.381 175.800 0.053 0.000 1.087 90 F CA 1.653 59.656 58.000 0.005 0.000 1.340 90 F CB -0.438 38.521 39.000 -0.069 0.000 1.031 90 F HN 0.084 nan 8.300 nan 0.000 0.500 91 K N 0.529 121.058 120.400 0.216 0.000 2.097 91 K HA -0.113 4.207 4.320 0.002 0.000 0.205 91 K C 2.218 178.824 176.600 0.010 0.000 1.050 91 K CA 1.069 57.424 56.287 0.114 0.000 0.938 91 K CB -0.239 32.316 32.500 0.092 0.000 0.718 91 K HN 0.184 nan 8.250 nan 0.000 0.442 92 A N -0.051 122.749 122.820 -0.034 0.000 2.019 92 A HA -0.085 4.236 4.320 0.002 0.000 0.219 92 A C 1.366 178.684 177.584 -0.444 0.000 1.164 92 A CA 1.094 52.993 52.037 -0.230 0.000 0.644 92 A CB -0.362 18.474 19.000 -0.272 0.000 0.805 92 A HN 0.368 nan 8.150 nan 0.000 0.449 93 F N -1.330 118.525 119.950 -0.159 0.000 2.653 93 F HA 0.213 4.741 4.527 0.002 0.000 0.304 93 F C 0.521 176.197 175.800 -0.206 0.000 1.092 93 F CA -0.004 57.865 58.000 -0.219 0.000 1.279 93 F CB 0.274 39.075 39.000 -0.332 0.000 1.044 93 F HN 0.228 nan 8.300 nan 0.000 0.564 94 D N 1.620 122.021 120.400 0.001 0.000 2.708 94 D HA -0.233 4.408 4.640 0.002 0.000 0.236 94 D C -0.320 175.984 176.300 0.007 0.000 1.146 94 D CA 0.505 54.508 54.000 0.005 0.000 0.662 94 D CB -1.071 39.714 40.800 -0.025 0.000 1.059 94 D HN 0.255 nan 8.370 nan 0.000 0.428 95 I N 0.931 121.534 120.570 0.054 0.000 2.336 95 I HA 0.370 4.541 4.170 0.002 0.000 0.292 95 I C -1.706 174.524 176.117 0.188 0.000 0.991 95 I CA -1.910 59.434 61.300 0.073 0.000 1.227 95 I CB 1.567 39.572 38.000 0.008 0.000 1.366 95 I HN -0.072 nan 8.210 nan 0.000 0.466 96 P HA 0.338 nan 4.420 nan 0.000 0.276 96 P C -1.063 176.232 177.300 -0.009 0.000 1.244 96 P CA -0.348 62.851 63.100 0.166 0.000 0.801 96 P CB 1.303 33.070 31.700 0.111 0.000 1.006 97 L N 0.751 121.893 121.223 -0.136 0.000 2.333 97 L HA 0.455 4.796 4.340 0.002 0.000 0.269 97 L C 0.461 177.196 176.870 -0.224 0.000 1.010 97 L CA -0.544 54.034 54.840 -0.436 0.000 0.818 97 L CB 1.963 43.440 42.059 -0.971 0.000 1.306 97 L HN 0.257 nan 8.230 nan 0.000 0.430 98 T N 3.389 117.797 114.554 -0.243 0.000 2.749 98 T HA 0.463 4.814 4.350 0.002 0.000 0.287 98 T C -0.092 174.453 174.700 -0.258 0.000 0.970 98 T CA -0.335 61.661 62.100 -0.172 0.000 0.980 98 T CB 0.736 69.522 68.868 -0.135 0.000 0.924 98 T HN 0.156 nan 8.240 nan 0.000 0.456 99 I N 4.458 124.961 120.570 -0.112 0.000 2.291 99 I HA 0.222 4.393 4.170 0.002 0.000 0.290 99 I C -0.134 176.063 176.117 0.134 0.000 1.050 99 I CA -0.871 60.380 61.300 -0.081 0.000 1.245 99 I CB -0.058 37.906 38.000 -0.060 0.000 1.405 99 I HN 0.519 nan 8.210 nan 0.000 0.478 100 F N 5.097 124.961 119.950 -0.143 0.000 2.604 100 F HA 0.189 4.717 4.527 0.001 0.000 0.337 100 F C 1.123 176.964 175.800 0.067 0.000 1.294 100 F CA -0.841 57.080 58.000 -0.131 0.000 1.066 100 F CB -0.759 37.998 39.000 -0.405 0.000 1.391 100 F HN 0.447 nan 8.300 nan 0.000 0.652 101 A N 3.717 126.684 122.820 0.245 0.000 2.274 101 A HA 0.596 4.917 4.320 0.002 0.000 0.309 101 A C -0.305 177.378 177.584 0.164 0.000 1.226 101 A CA -0.608 51.556 52.037 0.212 0.000 0.853 101 A CB 0.537 19.613 19.000 0.126 0.000 1.146 101 A HN 0.318 nan 8.150 nan 0.000 0.518 102 V N 3.218 123.214 119.914 0.136 0.000 2.508 102 V HA 0.243 4.364 4.120 0.002 0.000 0.281 102 V C 1.618 177.744 176.094 0.054 0.000 1.041 102 V CA 0.616 62.932 62.300 0.028 0.000 1.016 102 V CB 0.650 32.441 31.823 -0.054 0.000 0.984 102 V HN 1.114 nan 8.190 nan 0.000 0.478 103 A N 5.145 127.995 122.820 0.050 0.000 1.877 103 A HA -0.212 4.109 4.320 0.002 0.000 0.216 103 A C 2.038 179.649 177.584 0.044 0.000 1.186 103 A CA 2.221 54.317 52.037 0.097 0.000 0.620 103 A CB -0.454 18.676 19.000 0.218 0.000 0.822 103 A HN 0.884 nan 8.150 nan 0.000 0.443 104 M N -0.388 119.148 119.600 -0.108 0.000 2.159 104 M HA -0.115 4.366 4.480 0.002 0.000 0.263 104 M C 2.200 178.455 176.300 -0.076 0.000 1.063 104 M CA 1.688 56.879 55.300 -0.181 0.000 1.110 104 M CB -0.247 32.085 32.600 -0.447 0.000 1.374 104 M HN 0.411 nan 8.290 nan 0.000 0.411 105 A N 0.424 123.228 122.820 -0.026 0.000 1.877 105 A HA -0.043 4.278 4.320 0.002 0.000 0.216 105 A C 2.340 180.077 177.584 0.255 0.000 1.186 105 A CA 1.894 53.979 52.037 0.081 0.000 0.620 105 A CB -1.241 17.770 19.000 0.018 0.000 0.822 105 A HN 0.664 nan 8.150 nan 0.000 0.443 106 A N -0.865 122.085 122.820 0.217 0.000 1.908 106 A HA -0.225 4.096 4.320 0.002 0.000 0.218 106 A C 2.122 179.773 177.584 0.112 0.000 1.181 106 A CA 1.643 53.764 52.037 0.141 0.000 0.627 106 A CB -0.592 18.455 19.000 0.078 0.000 0.818 106 A HN 0.601 nan 8.150 nan 0.000 0.445 107 Q N -0.558 119.299 119.800 0.094 0.000 2.135 107 Q HA -0.186 4.155 4.340 0.002 0.000 0.204 107 Q C 2.118 178.172 176.000 0.090 0.000 0.981 107 Q CA 1.552 57.404 55.803 0.081 0.000 0.856 107 Q CB -0.251 28.527 28.738 0.066 0.000 0.902 107 Q HN 0.666 nan 8.270 nan 0.000 0.425 108 R N -0.683 119.878 120.500 0.103 0.000 2.236 108 R HA -0.002 4.339 4.340 0.002 0.000 0.208 108 R C 0.538 176.937 176.300 0.166 0.000 1.036 108 R CA 0.530 56.693 56.100 0.105 0.000 1.001 108 R CB 0.088 30.437 30.300 0.081 0.000 0.896 108 R HN 0.306 nan 8.270 nan 0.000 0.464 109 H N 0.354 119.484 119.070 0.100 0.000 2.514 109 H HA 0.167 4.723 4.556 0.001 0.000 0.226 109 H C -1.847 173.491 175.328 0.017 0.000 1.421 109 H CA -1.785 54.312 56.048 0.082 0.000 1.394 109 H CB 1.116 30.956 29.762 0.129 0.000 1.701 109 H HN -0.089 nan 8.280 nan 0.000 0.515 110 P HA -0.157 nan 4.420 nan 0.000 0.218 110 P C 0.791 178.138 177.300 0.078 0.000 1.148 110 P CA 1.021 64.180 63.100 0.098 0.000 0.822 110 P CB 0.640 32.394 31.700 0.090 0.000 0.784 111 D N -0.294 120.220 120.400 0.190 0.000 2.144 111 D HA -0.100 4.540 4.640 0.002 0.000 0.200 111 D C 2.047 178.363 176.300 0.027 0.000 0.978 111 D CA 0.655 54.748 54.000 0.155 0.000 0.833 111 D CB -0.916 40.048 40.800 0.274 0.000 0.961 111 D HN -0.011 nan 8.370 nan 0.000 0.470 112 V N 0.884 120.625 119.914 -0.290 0.000 2.427 112 V HA -0.165 3.956 4.120 0.002 0.000 0.248 112 V C 2.064 177.910 176.094 -0.412 0.000 1.051 112 V CA 0.893 62.858 62.300 -0.558 0.000 1.048 112 V CB -0.181 30.895 31.823 -1.246 0.000 0.666 112 V HN 0.081 nan 8.190 nan 0.000 0.456 113 I N 0.164 120.524 120.570 -0.349 0.000 2.179 113 I HA -0.187 3.984 4.170 0.002 0.000 0.242 113 I C 2.666 178.716 176.117 -0.112 0.000 1.088 113 I CA 1.692 62.852 61.300 -0.235 0.000 1.357 113 I CB -1.432 36.469 38.000 -0.164 0.000 1.051 113 I HN 0.349 nan 8.210 nan 0.000 0.409 114 R N 0.799 121.262 120.500 -0.061 0.000 2.105 114 R HA -0.127 4.214 4.340 0.002 0.000 0.239 114 R C 2.372 178.665 176.300 -0.011 0.000 1.135 114 R CA 1.503 57.593 56.100 -0.017 0.000 0.967 114 R CB -0.408 29.900 30.300 0.014 0.000 0.861 114 R HN 0.372 nan 8.270 nan 0.000 0.442 115 A N 1.198 124.015 122.820 -0.005 0.000 1.902 115 A HA -0.170 4.151 4.320 0.002 0.000 0.217 115 A C 2.195 179.776 177.584 -0.005 0.000 1.181 115 A CA 1.378 53.435 52.037 0.034 0.000 0.623 115 A CB -0.404 18.676 19.000 0.133 0.000 0.818 115 A HN 0.181 nan 8.150 nan 0.000 0.443 116 M N -0.825 118.750 119.600 -0.041 0.000 2.117 116 M HA -0.132 4.349 4.480 0.002 0.000 0.262 116 M C 2.084 178.369 176.300 -0.024 0.000 1.065 116 M CA 1.361 56.670 55.300 0.015 0.000 1.114 116 M CB -0.433 32.151 32.600 -0.027 0.000 1.361 116 M HN 0.246 nan 8.290 nan 0.000 0.408 117 V N 0.270 120.166 119.914 -0.030 0.000 2.358 117 V HA -0.225 3.896 4.120 0.002 0.000 0.246 117 V C 2.600 178.664 176.094 -0.050 0.000 1.047 117 V CA 1.981 64.265 62.300 -0.026 0.000 1.035 117 V CB -1.097 30.720 31.823 -0.010 0.000 0.658 117 V HN 0.522 nan 8.190 nan 0.000 0.452 118 A N -0.111 122.682 122.820 -0.045 0.000 1.972 118 A HA -0.047 4.274 4.320 0.002 0.000 0.219 118 A C 2.279 179.809 177.584 -0.089 0.000 1.169 118 A CA 1.783 53.792 52.037 -0.046 0.000 0.635 118 A CB -0.564 18.424 19.000 -0.020 0.000 0.810 118 A HN 0.578 nan 8.150 nan 0.000 0.446 119 A N -1.901 120.825 122.820 -0.156 0.000 2.167 119 A HA 0.386 4.706 4.320 0.002 0.000 0.214 119 A C 1.817 179.166 177.584 -0.392 0.000 1.151 119 A CA 1.326 53.194 52.037 -0.281 0.000 0.735 119 A CB -0.793 17.973 19.000 -0.389 0.000 0.802 119 A HN 1.873 nan 8.150 nan 0.000 0.467 120 G N -1.491 107.138 108.800 -0.284 0.000 2.141 120 G HA2 -0.222 3.739 3.960 0.002 0.000 0.231 120 G HA3 -0.222 3.739 3.960 0.002 0.000 0.231 120 G C -0.042 174.783 174.900 -0.126 0.000 0.984 120 G CA 0.236 45.235 45.100 -0.169 0.000 0.660 120 G HN 0.790 nan 8.290 nan 0.000 0.525 121 H N 0.382 119.437 119.070 -0.025 0.000 2.615 121 H HA 0.462 5.019 4.556 0.002 0.000 0.363 121 H C 0.543 175.858 175.328 -0.021 0.000 1.148 121 H CA 0.129 56.151 56.048 -0.044 0.000 1.401 121 H CB 0.978 30.689 29.762 -0.086 0.000 1.461 121 H HN 0.359 nan 8.280 nan 0.000 0.588 122 E N 2.868 123.143 120.200 0.125 0.000 2.289 122 E HA 0.074 4.425 4.350 0.002 0.000 0.278 122 E C -0.641 176.016 176.600 0.095 0.000 1.032 122 E CA -0.751 55.710 56.400 0.102 0.000 0.854 122 E CB 0.510 30.276 29.700 0.111 0.000 1.046 122 E HN 0.367 nan 8.360 nan 0.000 0.409 123 I N 5.576 126.202 120.570 0.093 0.000 2.291 123 I HA 0.103 4.274 4.170 0.002 0.000 0.292 123 I C 0.368 176.561 176.117 0.126 0.000 1.064 123 I CA -0.575 60.778 61.300 0.089 0.000 1.269 123 I CB -0.216 37.821 38.000 0.062 0.000 1.418 123 I HN 0.543 nan 8.210 nan 0.000 0.485 124 C N 5.314 124.709 119.300 0.158 0.000 2.366 124 C HA 0.546 5.007 4.460 0.002 0.000 0.345 124 C C 0.990 176.004 174.990 0.041 0.000 1.209 124 C CA -0.299 58.806 59.018 0.144 0.000 2.050 124 C CB 1.315 29.220 27.740 0.275 0.000 2.359 124 C HN 0.864 nan 8.230 nan 0.000 0.527 125 S N 2.112 117.780 115.700 -0.053 0.000 2.528 125 S HA 0.185 4.656 4.470 0.002 0.000 0.277 125 S C 0.325 174.591 174.600 -0.557 0.000 1.297 125 S CA 0.106 58.176 58.200 -0.217 0.000 1.052 125 S CB -0.004 63.114 63.200 -0.137 0.000 0.917 125 S HN 0.977 nan 8.310 nan 0.000 0.492 126 H N 3.114 121.891 119.070 -0.488 0.000 2.469 126 H HA 0.428 4.985 4.556 0.001 0.000 0.286 126 H C 0.760 175.828 175.328 -0.432 0.000 1.106 126 H CA 0.057 55.834 56.048 -0.453 0.000 1.055 126 H CB -0.447 29.284 29.762 -0.051 0.000 1.618 126 H HN 1.042 nan 8.280 nan 0.000 0.559 127 G N 0.380 108.789 108.800 -0.652 0.000 2.663 127 G HA2 -0.343 3.618 3.960 0.002 0.000 0.686 127 G HA3 -0.343 3.618 3.960 0.002 0.000 0.686 127 G C -0.405 174.536 174.900 0.067 0.000 1.288 127 G CA -0.052 44.877 45.100 -0.285 0.000 0.836 127 G HN 0.317 nan 8.290 nan 0.000 0.584 128 Y N 1.330 121.723 120.300 0.155 0.000 2.184 128 Y HA 0.235 4.785 4.550 0.001 0.000 0.290 128 Y C 1.625 177.574 175.900 0.082 0.000 1.129 128 Y CA 2.147 60.305 58.100 0.097 0.000 1.144 128 Y CB 0.178 38.649 38.460 0.017 0.000 0.995 128 Y HN 0.580 nan 8.280 nan 0.000 0.513 129 R N -1.292 119.224 120.500 0.027 0.000 2.807 129 R HA 0.088 4.429 4.340 0.002 0.000 0.276 129 R C -1.741 174.653 176.300 0.156 0.000 0.979 129 R CA -0.851 55.218 56.100 -0.052 0.000 0.928 129 R CB 0.310 30.598 30.300 -0.020 0.000 1.191 129 R HN 0.296 nan 8.270 nan 0.000 0.471 130 W N 5.343 126.596 121.300 -0.079 0.000 2.085 130 W HA 0.375 5.036 4.660 0.002 0.000 0.392 130 W C -0.300 176.221 176.519 0.003 0.000 0.862 130 W CA -0.494 56.822 57.345 -0.050 0.000 1.542 130 W CB -0.317 29.111 29.460 -0.053 0.000 1.672 130 W HN 0.519 nan 8.180 nan 0.000 0.309 131 I N 0.280 120.713 120.570 -0.228 0.000 3.279 131 I HA 0.519 4.689 4.170 0.002 0.000 0.315 131 I C -0.748 175.126 176.117 -0.406 0.000 1.187 131 I CA -1.308 59.773 61.300 -0.366 0.000 0.953 131 I CB 1.984 39.787 38.000 -0.328 0.000 1.279 131 I HN -0.106 nan 8.210 nan 0.000 0.465 132 D N 1.077 121.248 120.400 -0.383 0.000 2.295 132 D HA 0.250 4.891 4.640 0.002 0.000 0.248 132 D C -0.426 175.704 176.300 -0.284 0.000 1.154 132 D CA 0.178 54.015 54.000 -0.271 0.000 0.857 132 D CB 0.590 41.248 40.800 -0.238 0.000 1.117 132 D HN 0.513 nan 8.370 nan 0.000 0.468 133 Y N 2.031 122.266 120.300 -0.107 0.000 2.461 133 Y HA 0.031 4.582 4.550 0.002 0.000 0.277 133 Y C 2.031 177.853 175.900 -0.129 0.000 1.182 133 Y CA -0.165 57.883 58.100 -0.086 0.000 1.276 133 Y CB 0.160 38.589 38.460 -0.053 0.000 1.087 133 Y HN 0.447 nan 8.280 nan 0.000 0.519 134 Q N 0.112 119.847 119.800 -0.108 0.000 2.096 134 Q HA -0.249 4.092 4.340 0.002 0.000 0.208 134 Q C 0.692 176.430 176.000 -0.435 0.000 0.993 134 Q CA 2.210 57.806 55.803 -0.344 0.000 0.862 134 Q CB -0.416 27.965 28.738 -0.595 0.000 0.915 134 Q HN 0.593 nan 8.270 nan 0.000 0.416 135 Y N -1.132 119.145 120.300 -0.038 0.000 2.467 135 Y HA 0.333 4.884 4.550 0.002 0.000 0.250 135 Y C 0.367 176.245 175.900 -0.036 0.000 1.155 135 Y CA -0.373 57.703 58.100 -0.040 0.000 1.249 135 Y CB 0.135 38.562 38.460 -0.054 0.000 1.146 135 Y HN 0.109 nan 8.280 nan 0.000 0.524 136 M N 2.550 122.190 119.600 0.067 0.000 2.200 136 M HA 0.087 4.568 4.480 0.002 0.000 0.355 136 M C -0.165 176.156 176.300 0.035 0.000 1.283 136 M CA -0.466 54.858 55.300 0.040 0.000 1.124 136 M CB 0.421 33.047 32.600 0.043 0.000 1.625 136 M HN 0.255 nan 8.290 nan 0.000 0.463 137 D N 3.466 123.878 120.400 0.020 0.000 2.449 137 D HA -0.130 4.511 4.640 0.002 0.000 0.236 137 D C 0.289 176.588 176.300 -0.001 0.000 1.149 137 D CA 0.110 54.116 54.000 0.009 0.000 0.878 137 D CB 0.608 41.412 40.800 0.006 0.000 1.198 137 D HN 0.830 nan 8.370 nan 0.000 0.446 138 E N 1.314 121.507 120.200 -0.010 0.000 2.085 138 E HA -0.216 4.135 4.350 0.002 0.000 0.194 138 E C 2.021 178.607 176.600 -0.024 0.000 0.994 138 E CA 1.338 57.722 56.400 -0.025 0.000 0.801 138 E CB -0.148 29.533 29.700 -0.032 0.000 0.743 138 E HN 0.629 nan 8.360 nan 0.000 0.453 139 A N 0.838 123.650 122.820 -0.013 0.000 1.883 139 A HA -0.286 4.035 4.320 0.002 0.000 0.217 139 A C 2.141 179.727 177.584 0.004 0.000 1.186 139 A CA 1.878 53.912 52.037 -0.006 0.000 0.624 139 A CB -0.640 18.360 19.000 -0.000 0.000 0.822 139 A HN 0.413 nan 8.150 nan 0.000 0.444 140 Q N -0.932 118.869 119.800 0.001 0.000 2.123 140 Q HA -0.165 4.176 4.340 0.002 0.000 0.199 140 Q C 2.095 178.080 176.000 -0.024 0.000 0.966 140 Q CA 1.420 57.224 55.803 0.002 0.000 0.845 140 Q CB -0.105 28.615 28.738 -0.029 0.000 0.907 140 Q HN 0.812 nan 8.270 nan 0.000 0.439 141 E N 0.481 120.665 120.200 -0.027 0.000 2.077 141 E HA -0.259 4.091 4.350 0.002 0.000 0.193 141 E C 2.099 178.696 176.600 -0.005 0.000 0.989 141 E CA 1.187 57.580 56.400 -0.012 0.000 0.800 141 E CB -0.050 29.636 29.700 -0.023 0.000 0.746 141 E HN 0.250 nan 8.360 nan 0.000 0.452 142 R N 0.841 121.324 120.500 -0.028 0.000 2.081 142 R HA -0.193 4.148 4.340 0.002 0.000 0.235 142 R C 2.248 178.557 176.300 0.015 0.000 1.131 142 R CA 1.889 57.965 56.100 -0.042 0.000 0.960 142 R CB -0.271 29.998 30.300 -0.051 0.000 0.856 142 R HN 0.196 nan 8.270 nan 0.000 0.436 143 E N -0.151 120.081 120.200 0.054 0.000 2.077 143 E HA -0.240 4.111 4.350 0.002 0.000 0.193 143 E C 1.774 178.446 176.600 0.120 0.000 0.989 143 E CA 1.411 57.855 56.400 0.074 0.000 0.800 143 E CB -0.159 29.592 29.700 0.086 0.000 0.746 143 E HN 0.603 nan 8.360 nan 0.000 0.452 144 H N -0.087 119.004 119.070 0.035 0.000 2.319 144 H HA -0.180 4.377 4.556 0.002 0.000 0.297 144 H C 2.385 177.797 175.328 0.140 0.000 1.097 144 H CA 1.626 57.731 56.048 0.095 0.000 1.285 144 H CB -0.123 29.835 29.762 0.327 0.000 1.368 144 H HN 0.303 nan 8.280 nan 0.000 0.495 145 M N 0.796 120.539 119.600 0.238 0.000 2.080 145 M HA -0.191 4.290 4.480 0.002 0.000 0.260 145 M C 2.103 178.512 176.300 0.182 0.000 1.068 145 M CA 1.574 56.983 55.300 0.182 0.000 1.109 145 M CB -0.078 32.409 32.600 -0.188 0.000 1.342 145 M HN 0.195 nan 8.290 nan 0.000 0.405 146 L N -0.157 121.111 121.223 0.076 0.000 2.083 146 L HA -0.203 4.138 4.340 0.002 0.000 0.209 146 L C 2.418 179.314 176.870 0.044 0.000 1.083 146 L CA 1.354 56.223 54.840 0.048 0.000 0.752 146 L CB -0.729 41.333 42.059 0.005 0.000 0.899 146 L HN 0.364 nan 8.230 nan 0.000 0.433 147 E N 0.597 120.789 120.200 -0.012 0.000 2.106 147 E HA -0.184 4.167 4.350 0.002 0.000 0.192 147 E C 2.138 178.757 176.600 0.032 0.000 0.984 147 E CA 1.386 57.726 56.400 -0.100 0.000 0.806 147 E CB -0.069 29.378 29.700 -0.422 0.000 0.750 147 E HN 0.353 nan 8.360 nan 0.000 0.458 148 A N 0.576 123.501 122.820 0.175 0.000 1.908 148 A HA -0.173 4.147 4.320 0.002 0.000 0.218 148 A C 2.330 180.062 177.584 0.247 0.000 1.181 148 A CA 1.673 53.887 52.037 0.296 0.000 0.627 148 A CB -0.764 18.488 19.000 0.420 0.000 0.818 148 A HN 0.369 nan 8.150 nan 0.000 0.445 149 I N -1.177 119.547 120.570 0.257 0.000 2.226 149 I HA -0.246 3.925 4.170 0.002 0.000 0.245 149 I C 2.678 178.857 176.117 0.102 0.000 1.100 149 I CA 1.686 63.099 61.300 0.188 0.000 1.374 149 I CB -0.301 37.777 38.000 0.129 0.000 1.057 149 I HN 0.387 nan 8.210 nan 0.000 0.413 150 R N 1.559 122.105 120.500 0.077 0.000 2.070 150 R HA -0.169 4.172 4.340 0.002 0.000 0.233 150 R C 2.327 178.663 176.300 0.059 0.000 1.137 150 R CA 1.779 57.907 56.100 0.046 0.000 0.945 150 R CB -0.300 30.013 30.300 0.022 0.000 0.845 150 R HN 0.240 nan 8.270 nan 0.000 0.430 151 I N 0.722 121.340 120.570 0.081 0.000 2.163 151 I HA -0.310 3.861 4.170 0.002 0.000 0.243 151 I C 2.196 178.364 176.117 0.085 0.000 1.085 151 I CA 1.294 62.649 61.300 0.091 0.000 1.347 151 I CB -0.220 37.861 38.000 0.135 0.000 1.044 151 I HN 0.264 nan 8.210 nan 0.000 0.408 152 L N -0.181 121.102 121.223 0.099 0.000 2.141 152 L HA -0.162 4.179 4.340 0.002 0.000 0.209 152 L C 2.572 179.482 176.870 0.067 0.000 1.094 152 L CA 1.244 56.136 54.840 0.086 0.000 0.763 152 L CB -0.802 41.321 42.059 0.107 0.000 0.908 152 L HN 0.272 nan 8.230 nan 0.000 0.437 153 T N -0.962 113.629 114.554 0.061 0.000 2.737 153 T HA -0.233 4.118 4.350 0.002 0.000 0.265 153 T C 1.768 176.489 174.700 0.036 0.000 1.038 153 T CA 1.495 63.620 62.100 0.042 0.000 1.144 153 T CB -0.084 68.801 68.868 0.029 0.000 0.866 153 T HN 0.374 nan 8.240 nan 0.000 0.434 154 E N 0.307 120.530 120.200 0.038 0.000 2.077 154 E HA -0.135 4.215 4.350 0.002 0.000 0.193 154 E C 2.150 178.771 176.600 0.035 0.000 0.989 154 E CA 0.860 57.281 56.400 0.034 0.000 0.800 154 E CB -0.137 29.585 29.700 0.036 0.000 0.746 154 E HN 0.247 nan 8.360 nan 0.000 0.452 155 L N 0.605 121.852 121.223 0.041 0.000 2.072 155 L HA -0.088 4.253 4.340 0.002 0.000 0.205 155 L C 2.550 179.436 176.870 0.028 0.000 1.079 155 L CA 2.380 57.242 54.840 0.036 0.000 0.752 155 L CB -0.564 41.519 42.059 0.040 0.000 0.906 155 L HN 0.337 nan 8.230 nan 0.000 0.436 156 T N -4.853 109.719 114.554 0.031 0.000 3.051 156 T HA 0.320 4.671 4.350 0.002 0.000 0.255 156 T C 1.542 176.258 174.700 0.025 0.000 1.085 156 T CA 0.604 62.720 62.100 0.026 0.000 1.109 156 T CB 0.270 69.158 68.868 0.034 0.000 0.921 156 T HN 0.536 nan 8.240 nan 0.000 0.488 157 G N 0.679 109.495 108.800 0.027 0.000 2.234 157 G HA2 -0.169 3.792 3.960 0.002 0.000 0.235 157 G HA3 -0.169 3.792 3.960 0.002 0.000 0.235 157 G C -0.165 174.750 174.900 0.024 0.000 0.997 157 G CA 0.079 45.193 45.100 0.023 0.000 0.623 157 G HN 0.685 nan 8.290 nan 0.000 0.514 158 E N -0.110 120.107 120.200 0.029 0.000 2.340 158 E HA 0.495 4.846 4.350 0.002 0.000 0.273 158 E C 0.133 176.752 176.600 0.031 0.000 0.891 158 E CA -1.102 55.315 56.400 0.027 0.000 0.757 158 E CB 1.635 31.354 29.700 0.032 0.000 1.231 158 E HN 0.560 nan 8.360 nan 0.000 0.439 159 R N 1.308 121.818 120.500 0.016 0.000 2.694 159 R HA 0.289 4.630 4.340 0.002 0.000 0.268 159 R C -2.221 174.099 176.300 0.033 0.000 1.061 159 R CA -1.126 54.980 56.100 0.009 0.000 1.133 159 R CB -0.293 29.980 30.300 -0.046 0.000 1.020 159 R HN 0.131 nan 8.270 nan 0.000 0.475 160 P HA 0.034 nan 4.420 nan 0.000 0.275 160 P C -0.243 177.140 177.300 0.138 0.000 1.228 160 P CA -0.206 62.983 63.100 0.149 0.000 0.786 160 P CB 0.792 32.645 31.700 0.254 0.000 0.927 161 L N 0.568 121.893 121.223 0.171 0.000 2.731 161 L HA 0.358 4.699 4.340 0.002 0.000 0.240 161 L C 1.249 178.167 176.870 0.079 0.000 1.120 161 L CA 0.144 55.082 54.840 0.164 0.000 0.913 161 L CB 0.297 42.457 42.059 0.169 0.000 1.213 161 L HN 0.477 nan 8.230 nan 0.000 0.515 162 G N -1.339 107.396 108.800 -0.108 0.000 2.569 162 G HA2 0.418 4.378 3.960 0.002 0.000 0.300 162 G HA3 0.418 4.378 3.960 0.002 0.000 0.300 162 G C -2.385 172.298 174.900 -0.363 0.000 1.269 162 G CA -0.254 44.294 45.100 -0.920 0.000 0.959 162 G HN -0.042 nan 8.290 nan 0.000 0.478 163 W N 1.214 122.063 121.300 -0.753 0.000 3.129 163 W HA 0.624 5.285 4.660 0.001 0.000 0.333 163 W C -2.648 173.571 176.519 -0.500 0.000 1.141 163 W CA -1.158 55.786 57.345 -0.667 0.000 1.224 163 W CB 2.260 31.101 29.460 -1.032 0.000 1.393 163 W HN 0.486 nan 8.180 nan 0.000 0.499 164 Y N 4.169 123.801 120.300 -1.114 0.000 2.298 164 Y HA 0.211 4.762 4.550 0.001 0.000 0.322 164 Y C 0.349 175.877 175.900 -0.621 0.000 1.138 164 Y CA -0.131 57.468 58.100 -0.835 0.000 1.127 164 Y CB 1.661 39.264 38.460 -1.429 0.000 1.178 164 Y HN 0.322 nan 8.280 nan 0.000 0.428 165 T N 3.308 117.492 114.554 -0.617 0.000 2.852 165 T HA 0.279 4.630 4.350 0.002 0.000 0.256 165 T C 1.346 175.851 174.700 -0.324 0.000 1.038 165 T CA 1.574 63.506 62.100 -0.280 0.000 1.141 165 T CB -0.450 68.403 68.868 -0.025 0.000 0.869 165 T HN 1.172 nan 8.240 nan 0.000 0.439 166 G N 1.499 109.809 108.800 -0.818 0.000 4.794 166 G HA2 -0.260 3.701 3.960 0.002 0.000 0.275 166 G HA3 -0.260 3.701 3.960 0.002 0.000 0.275 166 G C 0.225 175.138 174.900 0.021 0.000 1.648 166 G CA -0.237 44.666 45.100 -0.328 0.000 1.154 166 G HN 0.450 nan 8.290 nan 0.000 0.680 167 R N 3.186 123.717 120.500 0.051 0.000 3.688 167 R HA 0.438 4.779 4.340 0.002 0.000 0.194 167 R C 0.889 177.216 176.300 0.045 0.000 1.677 167 R CA 0.628 56.733 56.100 0.009 0.000 1.351 167 R CB -0.249 29.986 30.300 -0.108 0.000 1.338 167 R HN 0.724 nan 8.270 nan 0.000 0.731 168 T N -2.054 112.518 114.554 0.029 0.000 2.860 168 T HA 0.417 4.768 4.350 0.002 0.000 0.299 168 T C 0.923 175.619 174.700 -0.007 0.000 1.045 168 T CA -0.608 61.503 62.100 0.017 0.000 1.071 168 T CB 1.706 70.569 68.868 -0.007 0.000 0.985 168 T HN 0.384 nan 8.240 nan 0.000 0.537 169 G N 0.400 109.191 108.800 -0.015 0.000 2.705 169 G HA2 0.573 4.534 3.960 0.002 0.000 0.299 169 G HA3 0.573 4.534 3.960 0.002 0.000 0.299 169 G C -1.644 173.211 174.900 -0.075 0.000 1.315 169 G CA -1.658 43.399 45.100 -0.071 0.000 1.045 169 G HN 0.558 nan 8.290 nan 0.000 0.517 170 P HA -0.054 nan 4.420 nan 0.000 0.225 170 P C 0.571 177.826 177.300 -0.076 0.000 1.148 170 P CA 0.853 63.907 63.100 -0.076 0.000 0.779 170 P CB 0.331 31.986 31.700 -0.074 0.000 0.780 171 N N -1.410 117.242 118.700 -0.080 0.000 2.250 171 N HA 0.010 4.750 4.740 0.002 0.000 0.190 171 N C 1.445 176.877 175.510 -0.131 0.000 1.116 171 N CA 0.512 53.506 53.050 -0.093 0.000 0.881 171 N CB -0.554 37.886 38.487 -0.080 0.000 1.006 171 N HN 0.062 nan 8.380 nan 0.000 0.491 172 T N 1.855 116.329 114.554 -0.134 0.000 2.597 172 T HA -0.148 4.203 4.350 0.002 0.000 0.267 172 T C 1.977 176.526 174.700 -0.252 0.000 1.053 172 T CA 1.272 63.257 62.100 -0.192 0.000 1.165 172 T CB -0.089 68.696 68.868 -0.139 0.000 0.863 172 T HN 0.272 nan 8.240 nan 0.000 0.427 173 R N 0.444 120.827 120.500 -0.194 0.000 2.096 173 R HA 0.022 4.363 4.340 0.002 0.000 0.235 173 R C 2.747 178.894 176.300 -0.254 0.000 1.127 173 R CA 1.034 57.001 56.100 -0.222 0.000 0.968 173 R CB -0.287 29.928 30.300 -0.142 0.000 0.861 173 R HN 0.313 nan 8.270 nan 0.000 0.440 174 R N 1.121 121.504 120.500 -0.194 0.000 2.091 174 R HA -0.130 4.211 4.340 0.002 0.000 0.238 174 R C 2.247 178.426 176.300 -0.202 0.000 1.136 174 R CA 1.367 57.361 56.100 -0.177 0.000 0.959 174 R CB -0.242 29.983 30.300 -0.127 0.000 0.856 174 R HN 0.181 nan 8.270 nan 0.000 0.437 175 L N -0.131 120.958 121.223 -0.223 0.000 2.056 175 L HA -0.164 4.177 4.340 0.002 0.000 0.207 175 L C 2.451 179.141 176.870 -0.300 0.000 1.078 175 L CA 0.895 55.594 54.840 -0.235 0.000 0.749 175 L CB -0.400 41.512 42.059 -0.244 0.000 0.901 175 L HN 0.055 nan 8.230 nan 0.000 0.433 176 V N -0.076 119.567 119.914 -0.451 0.000 2.287 176 V HA -0.345 3.776 4.120 0.002 0.000 0.248 176 V C 2.443 178.379 176.094 -0.263 0.000 1.053 176 V CA 2.177 64.153 62.300 -0.541 0.000 1.027 176 V CB -0.478 30.842 31.823 -0.838 0.000 0.646 176 V HN 0.429 nan 8.190 nan 0.000 0.447 177 M N -0.658 118.736 119.600 -0.344 0.000 2.254 177 M HA -0.134 4.347 4.480 0.002 0.000 0.265 177 M C 2.208 178.421 176.300 -0.145 0.000 1.066 177 M CA 1.583 56.676 55.300 -0.345 0.000 1.123 177 M CB -0.484 31.802 32.600 -0.523 0.000 1.388 177 M HN 0.403 nan 8.290 nan 0.000 0.425 178 E N 1.000 121.116 120.200 -0.139 0.000 2.150 178 E HA -0.221 4.130 4.350 0.002 0.000 0.193 178 E C 2.018 178.584 176.600 -0.057 0.000 0.985 178 E CA 0.857 57.204 56.400 -0.089 0.000 0.814 178 E CB 0.083 29.725 29.700 -0.098 0.000 0.752 178 E HN 0.351 nan 8.360 nan 0.000 0.466 179 E N -0.166 120.006 120.200 -0.046 0.000 2.153 179 E HA -0.182 4.169 4.350 0.002 0.000 0.194 179 E C 1.420 178.004 176.600 -0.027 0.000 0.988 179 E CA 1.471 57.854 56.400 -0.028 0.000 0.811 179 E CB -0.022 29.687 29.700 0.015 0.000 0.746 179 E HN 0.486 nan 8.360 nan 0.000 0.466 180 G N -0.864 107.944 108.800 0.013 0.000 2.268 180 G HA2 -0.284 3.677 3.960 0.002 0.000 0.240 180 G HA3 -0.284 3.677 3.960 0.002 0.000 0.240 180 G C 1.057 175.958 174.900 0.002 0.000 1.010 180 G CA 0.631 45.740 45.100 0.015 0.000 0.618 180 G HN 0.538 nan 8.290 nan 0.000 0.516 181 G N -0.392 108.342 108.800 -0.110 0.000 2.986 181 G HA2 0.472 4.433 3.960 0.002 0.000 0.213 181 G HA3 0.472 4.433 3.960 0.002 0.000 0.213 181 G C 0.350 175.083 174.900 -0.278 0.000 1.156 181 G CA -0.034 44.930 45.100 -0.227 0.000 0.763 181 G HN 0.365 nan 8.290 nan 0.000 0.547 182 F N 0.120 120.102 119.950 0.053 0.000 2.385 182 F HA 0.431 4.959 4.527 0.002 0.000 0.336 182 F C 1.325 177.163 175.800 0.063 0.000 1.100 182 F CA -0.758 57.266 58.000 0.040 0.000 1.116 182 F CB 1.702 40.726 39.000 0.040 0.000 1.166 182 F HN -0.203 nan 8.300 nan 0.000 0.511 183 L N 1.828 123.187 121.223 0.227 0.000 2.209 183 L HA -0.012 4.328 4.340 0.002 0.000 0.207 183 L C -0.530 176.420 176.870 0.132 0.000 1.094 183 L CA 0.515 55.499 54.840 0.240 0.000 0.790 183 L CB -0.170 42.091 42.059 0.337 0.000 0.932 183 L HN 0.718 nan 8.230 nan 0.000 0.447 184 Y N -1.902 118.359 120.300 -0.065 0.000 2.656 184 Y HA 0.552 5.103 4.550 0.001 0.000 0.334 184 Y C -1.638 174.176 175.900 -0.144 0.000 1.179 184 Y CA -1.902 56.016 58.100 -0.303 0.000 1.050 184 Y CB 0.784 39.147 38.460 -0.161 0.000 1.308 184 Y HN -0.036 nan 8.280 nan 0.000 0.456 185 D N -0.193 120.202 120.400 -0.009 0.000 2.559 185 D HA 0.410 5.051 4.640 0.002 0.000 0.250 185 D C -0.908 175.476 176.300 0.140 0.000 1.135 185 D CA -0.732 53.299 54.000 0.052 0.000 0.955 185 D CB 2.012 42.878 40.800 0.109 0.000 1.442 185 D HN 0.801 nan 8.370 nan 0.000 0.471 186 C N -0.173 119.192 119.300 0.108 0.000 3.240 186 C HA 0.250 4.711 4.460 0.002 0.000 0.271 186 C C 0.335 175.421 174.990 0.160 0.000 1.534 186 C CA -0.540 58.546 59.018 0.113 0.000 1.796 186 C CB -0.826 26.951 27.740 0.062 0.000 2.892 186 C HN 0.477 nan 8.230 nan 0.000 0.566 187 D N 3.408 123.870 120.400 0.103 0.000 3.008 187 D HA 0.075 4.716 4.640 0.002 0.000 0.242 187 D C 0.750 176.948 176.300 -0.170 0.000 1.222 187 D CA 0.844 54.845 54.000 0.001 0.000 0.883 187 D CB 0.296 41.080 40.800 -0.026 0.000 1.110 187 D HN 0.678 nan 8.370 nan 0.000 0.455 188 T N -2.721 111.628 114.554 -0.342 0.000 2.843 188 T HA 0.447 4.798 4.350 0.002 0.000 0.302 188 T C -0.595 173.730 174.700 -0.625 0.000 1.232 188 T CA -0.780 61.092 62.100 -0.379 0.000 1.009 188 T CB 1.243 70.085 68.868 -0.043 0.000 1.254 188 T HN -0.036 nan 8.240 nan 0.000 0.504 189 Y N 0.524 120.929 120.300 0.175 0.000 2.658 189 Y HA 0.298 4.849 4.550 0.002 0.000 0.273 189 Y C 0.512 176.478 175.900 0.111 0.000 0.992 189 Y CA -1.024 57.161 58.100 0.141 0.000 1.105 189 Y CB 0.345 38.880 38.460 0.125 0.000 1.188 189 Y HN 0.799 nan 8.280 nan 0.000 0.616 190 D N -2.340 118.171 120.400 0.185 0.000 2.433 190 D HA 0.178 4.819 4.640 0.002 0.000 0.211 190 D C 0.106 176.471 176.300 0.108 0.000 1.114 190 D CA 0.367 54.451 54.000 0.140 0.000 0.837 190 D CB 1.019 41.886 40.800 0.113 0.000 0.984 190 D HN 0.156 nan 8.370 nan 0.000 0.505 191 D N -0.717 119.766 120.400 0.139 0.000 2.692 191 D HA 0.134 4.775 4.640 0.002 0.000 0.290 191 D C -0.732 175.640 176.300 0.120 0.000 1.281 191 D CA -0.316 53.760 54.000 0.127 0.000 0.804 191 D CB 1.829 42.727 40.800 0.162 0.000 1.331 191 D HN -0.289 nan 8.370 nan 0.000 0.432 192 D N 0.287 120.754 120.400 0.111 0.000 2.369 192 D HA 0.252 4.893 4.640 0.002 0.000 0.211 192 D C 0.068 176.435 176.300 0.112 0.000 1.077 192 D CA 0.327 54.380 54.000 0.088 0.000 0.842 192 D CB 1.394 42.231 40.800 0.062 0.000 0.947 192 D HN 0.168 nan 8.370 nan 0.000 0.509 193 L N 0.420 121.721 121.223 0.130 0.000 2.424 193 L HA 0.373 4.714 4.340 0.002 0.000 0.258 193 L C -2.554 174.306 176.870 -0.016 0.000 0.995 193 L CA -2.101 52.794 54.840 0.091 0.000 0.821 193 L CB 2.980 45.095 42.059 0.093 0.000 1.383 193 L HN -0.346 nan 8.230 nan 0.000 0.410 194 P HA 0.160 nan 4.420 nan 0.000 0.270 194 P C -1.806 175.159 177.300 -0.558 0.000 1.223 194 P CA 0.148 62.848 63.100 -0.667 0.000 0.785 194 P CB 0.287 31.270 31.700 -1.195 0.000 0.923 195 Y N -2.690 117.297 120.300 -0.522 0.000 2.571 195 Y HA 0.613 5.164 4.550 0.002 0.000 0.341 195 Y C -1.479 174.239 175.900 -0.302 0.000 1.076 195 Y CA -1.667 56.249 58.100 -0.305 0.000 1.029 195 Y CB 0.484 38.832 38.460 -0.186 0.000 1.308 195 Y HN 0.288 nan 8.280 nan 0.000 0.461 196 W N 2.252 123.709 121.300 0.261 0.000 2.304 196 W HA 0.341 5.001 4.660 0.001 0.000 0.313 196 W C 0.299 176.954 176.519 0.227 0.000 1.323 196 W CA -0.010 57.453 57.345 0.196 0.000 1.223 196 W CB 0.788 30.472 29.460 0.373 0.000 1.237 196 W HN 0.620 nan 8.180 nan 0.000 0.535 197 E N 5.897 126.299 120.200 0.336 0.000 2.558 197 E HA -0.082 4.269 4.350 0.002 0.000 0.255 197 E C -1.236 175.528 176.600 0.273 0.000 0.968 197 E CA -0.707 55.859 56.400 0.278 0.000 0.939 197 E CB 0.760 30.581 29.700 0.202 0.000 0.921 197 E HN 0.126 nan 8.360 nan 0.000 0.477 198 P HA -0.044 nan 4.420 nan 0.000 0.231 198 P C -0.707 176.672 177.300 0.130 0.000 1.168 198 P CA 0.706 63.927 63.100 0.201 0.000 0.779 198 P CB 0.263 32.049 31.700 0.144 0.000 0.844 199 N N 0.812 119.566 118.700 0.090 0.000 2.990 199 N HA 0.142 4.883 4.740 0.002 0.000 0.288 199 N C -0.491 175.024 175.510 0.007 0.000 1.624 199 N CA -0.316 52.759 53.050 0.041 0.000 0.961 199 N CB -0.104 38.392 38.487 0.014 0.000 1.259 199 N HN -0.103 nan 8.380 nan 0.000 0.489 200 N N 1.562 120.270 118.700 0.014 0.000 2.696 200 N HA 0.244 4.985 4.740 0.002 0.000 0.246 200 N C -1.730 173.774 175.510 -0.010 0.000 1.057 200 N CA -2.323 50.713 53.050 -0.024 0.000 0.867 200 N CB 1.251 39.719 38.487 -0.033 0.000 1.141 200 N HN 0.150 nan 8.380 nan 0.000 0.517 201 P HA -0.100 nan 4.420 nan 0.000 0.217 201 P C 1.128 178.426 177.300 -0.003 0.000 1.150 201 P CA 1.042 64.140 63.100 -0.002 0.000 0.832 201 P CB 0.215 31.907 31.700 -0.012 0.000 0.787 202 T N -0.876 113.669 114.554 -0.015 0.000 2.736 202 T HA -0.216 4.134 4.350 0.002 0.000 0.265 202 T C 1.702 176.404 174.700 0.003 0.000 1.031 202 T CA 2.692 64.787 62.100 -0.010 0.000 1.155 202 T CB -1.148 67.711 68.868 -0.015 0.000 0.849 202 T HN 0.457 nan 8.240 nan 0.000 0.471 203 G N 0.345 109.146 108.800 0.002 0.000 2.320 203 G HA2 -0.294 3.667 3.960 0.002 0.000 0.242 203 G HA3 -0.294 3.667 3.960 0.002 0.000 0.242 203 G C 0.289 175.184 174.900 -0.008 0.000 1.033 203 G CA 0.527 45.639 45.100 0.021 0.000 0.620 203 G HN 0.641 nan 8.290 nan 0.000 0.517 204 K N 2.782 123.174 120.400 -0.013 0.000 2.414 204 K HA 0.426 4.747 4.320 0.002 0.000 0.272 204 K C -1.890 174.634 176.600 -0.126 0.000 0.993 204 K CA -1.077 55.198 56.287 -0.019 0.000 0.964 204 K CB 0.574 33.096 32.500 0.035 0.000 0.925 204 K HN 0.195 nan 8.250 nan 0.000 0.487 205 P HA -0.004 nan 4.420 nan 0.000 0.276 205 P C -1.268 176.110 177.300 0.131 0.000 1.235 205 P CA 0.298 63.145 63.100 -0.421 0.000 0.772 205 P CB 0.599 31.863 31.700 -0.726 0.000 0.871 206 H N 3.821 122.986 119.070 0.158 0.000 2.589 206 H HA 0.348 4.905 4.556 0.002 0.000 0.335 206 H C -1.180 174.345 175.328 0.329 0.000 1.019 206 H CA -0.937 55.263 56.048 0.253 0.000 1.213 206 H CB 1.443 31.261 29.762 0.093 0.000 1.472 206 H HN 0.242 nan 8.280 nan 0.000 0.508 207 L N 5.994 127.147 121.223 -0.115 0.000 2.326 207 L HA 0.240 4.581 4.340 0.002 0.000 0.278 207 L C -0.855 175.775 176.870 -0.401 0.000 1.092 207 L CA -0.340 54.276 54.840 -0.373 0.000 0.810 207 L CB 1.095 42.862 42.059 -0.486 0.000 1.153 207 L HN 0.356 nan 8.230 nan 0.000 0.439 208 V N 6.685 126.279 119.914 -0.532 0.000 2.394 208 V HA 0.393 4.514 4.120 0.002 0.000 0.282 208 V C 0.154 175.936 176.094 -0.521 0.000 1.031 208 V CA -0.364 61.611 62.300 -0.542 0.000 0.881 208 V CB 1.223 32.451 31.823 -0.992 0.000 0.982 208 V HN 0.543 nan 8.190 nan 0.000 0.451 209 I N 6.715 127.129 120.570 -0.261 0.000 2.460 209 I HA 0.331 4.502 4.170 0.002 0.000 0.277 209 I C -2.503 173.569 176.117 -0.076 0.000 1.057 209 I CA -1.898 59.276 61.300 -0.210 0.000 1.179 209 I CB 1.641 39.504 38.000 -0.229 0.000 1.329 209 I HN 0.397 nan 8.210 nan 0.000 0.478 210 P HA -0.030 nan 4.420 nan 0.000 0.267 210 P C -0.919 176.453 177.300 0.119 0.000 1.200 210 P CA 0.405 63.523 63.100 0.031 0.000 0.772 210 P CB 0.632 32.383 31.700 0.086 0.000 0.855 211 Y N 1.870 122.155 120.300 -0.025 0.000 2.943 211 Y HA 0.702 5.253 4.550 0.002 0.000 0.335 211 Y C -0.082 175.980 175.900 0.268 0.000 1.266 211 Y CA -0.603 57.531 58.100 0.057 0.000 1.123 211 Y CB 1.111 39.570 38.460 -0.002 0.000 1.406 211 Y HN 0.329 nan 8.280 nan 0.000 0.707 212 T N 1.180 115.564 114.554 -0.284 0.000 2.982 212 T HA 0.407 4.757 4.350 0.002 0.000 0.321 212 T C -0.805 173.741 174.700 -0.257 0.000 1.229 212 T CA -0.585 61.423 62.100 -0.153 0.000 1.044 212 T CB 0.536 69.258 68.868 -0.243 0.000 1.184 212 T HN 0.576 nan 8.240 nan 0.000 0.477 213 L N 3.362 124.484 121.223 -0.169 0.000 2.808 213 L HA 0.345 4.686 4.340 0.002 0.000 0.246 213 L C 1.571 178.377 176.870 -0.107 0.000 1.153 213 L CA -0.118 54.624 54.840 -0.164 0.000 0.956 213 L CB 0.258 42.159 42.059 -0.263 0.000 1.270 213 L HN 0.738 nan 8.230 nan 0.000 0.528 214 D N -1.047 119.323 120.400 -0.049 0.000 2.615 214 D HA -0.070 4.571 4.640 0.002 0.000 0.259 214 D C 1.045 177.421 176.300 0.126 0.000 0.999 214 D CA 0.740 54.740 54.000 -0.001 0.000 0.938 214 D CB -0.130 40.737 40.800 0.112 0.000 1.121 214 D HN 0.112 nan 8.370 nan 0.000 0.487 215 T N -0.498 114.175 114.554 0.200 0.000 4.058 215 T HA 0.368 4.719 4.350 0.002 0.000 0.252 215 T C -0.307 174.530 174.700 0.227 0.000 1.264 215 T CA -0.672 61.577 62.100 0.249 0.000 1.094 215 T CB -1.292 67.613 68.868 0.060 0.000 1.316 215 T HN 0.181 nan 8.240 nan 0.000 0.872 216 N N 1.237 120.122 118.700 0.308 0.000 2.425 216 N HA 0.227 4.968 4.740 0.002 0.000 0.289 216 N C 0.314 175.894 175.510 0.116 0.000 1.074 216 N CA -0.678 52.486 53.050 0.190 0.000 0.905 216 N CB 1.579 40.092 38.487 0.044 0.000 1.586 216 N HN 0.263 nan 8.380 nan 0.000 0.490 217 D N 4.067 124.487 120.400 0.033 0.000 2.392 217 D HA -0.204 4.437 4.640 0.002 0.000 0.228 217 D C 1.735 178.054 176.300 0.032 0.000 1.003 217 D CA 0.720 54.636 54.000 -0.141 0.000 0.917 217 D CB -0.193 40.583 40.800 -0.039 0.000 0.890 217 D HN 0.778 nan 8.370 nan 0.000 0.532 218 M N -0.706 118.888 119.600 -0.010 0.000 2.267 218 M HA -0.066 4.415 4.480 0.002 0.000 0.263 218 M C 1.470 177.665 176.300 -0.175 0.000 1.063 218 M CA 1.115 56.309 55.300 -0.177 0.000 1.090 218 M CB -0.336 32.176 32.600 -0.147 0.000 1.392 218 M HN -0.188 nan 8.290 nan 0.000 0.422 219 R N 0.274 120.633 120.500 -0.234 0.000 2.285 219 R HA 0.012 4.353 4.340 0.002 0.000 0.213 219 R C 1.593 177.660 176.300 -0.387 0.000 1.068 219 R CA 0.922 56.757 56.100 -0.442 0.000 1.004 219 R CB -0.978 28.795 30.300 -0.879 0.000 0.873 219 R HN 0.481 nan 8.270 nan 0.000 0.467 220 F N 0.726 120.587 119.950 -0.149 0.000 2.408 220 F HA -0.124 4.403 4.527 0.001 0.000 0.300 220 F C 2.086 177.813 175.800 -0.123 0.000 1.090 220 F CA 1.565 59.515 58.000 -0.084 0.000 1.427 220 F CB -0.114 38.831 39.000 -0.092 0.000 1.070 220 F HN 0.052 nan 8.300 nan 0.000 0.549 221 T N -3.892 110.662 114.554 0.000 0.000 3.091 221 T HA 0.251 4.602 4.350 0.002 0.000 0.277 221 T C 0.381 175.042 174.700 -0.065 0.000 0.996 221 T CA -0.345 61.730 62.100 -0.042 0.000 0.897 221 T CB -0.044 68.772 68.868 -0.087 0.000 1.109 221 T HN 0.068 nan 8.240 nan 0.000 0.534 222 Q N 0.760 120.502 119.800 -0.097 0.000 2.204 222 Q HA 0.495 4.836 4.340 0.002 0.000 0.254 222 Q C 1.678 177.630 176.000 -0.081 0.000 0.981 222 Q CA -0.440 55.315 55.803 -0.080 0.000 0.897 222 Q CB 2.434 31.111 28.738 -0.103 0.000 1.273 222 Q HN 0.126 nan 8.270 nan 0.000 0.464 223 V N -0.597 119.286 119.914 -0.052 0.000 2.252 223 V HA -0.271 3.850 4.120 0.002 0.000 0.249 223 V C 0.746 176.788 176.094 -0.087 0.000 1.056 223 V CA 1.850 64.119 62.300 -0.051 0.000 1.022 223 V CB -0.799 31.006 31.823 -0.031 0.000 0.641 223 V HN 0.867 nan 8.190 nan 0.000 0.445 224 Q N 1.892 121.621 119.800 -0.118 0.000 2.322 224 Q HA 0.614 4.955 4.340 0.002 0.000 0.256 224 Q C -0.350 175.480 176.000 -0.284 0.000 0.960 224 Q CA 0.517 56.219 55.803 -0.168 0.000 0.934 224 Q CB 0.706 29.352 28.738 -0.153 0.000 1.200 224 Q HN 0.820 nan 8.270 nan 0.000 0.435 225 G N 3.056 111.662 108.800 -0.324 0.000 2.657 225 G HA2 0.381 4.342 3.960 0.002 0.000 0.303 225 G HA3 0.381 4.342 3.960 0.002 0.000 0.303 225 G C -1.347 173.345 174.900 -0.346 0.000 1.457 225 G CA -1.001 43.822 45.100 -0.461 0.000 0.982 225 G HN 0.416 nan 8.290 nan 0.000 0.583 226 F N 1.052 120.810 119.950 -0.320 0.000 2.537 226 F HA -0.014 4.514 4.527 0.002 0.000 0.402 226 F C 1.552 177.306 175.800 -0.078 0.000 1.005 226 F CA 0.457 58.277 58.000 -0.300 0.000 1.203 226 F CB 0.260 38.811 39.000 -0.750 0.000 0.955 226 F HN 0.567 nan 8.300 nan 0.000 0.547 227 N N 1.593 120.403 118.700 0.184 0.000 2.290 227 N HA -0.023 4.718 4.740 0.002 0.000 0.179 227 N C -0.184 175.456 175.510 0.217 0.000 1.016 227 N CA 0.826 53.971 53.050 0.159 0.000 0.871 227 N CB 0.083 38.631 38.487 0.101 0.000 0.987 227 N HN 0.614 nan 8.380 nan 0.000 0.431 228 K N -1.639 118.911 120.400 0.251 0.000 2.466 228 K HA 0.544 4.865 4.320 0.002 0.000 0.260 228 K C 0.712 177.523 176.600 0.351 0.000 1.011 228 K CA -0.851 55.582 56.287 0.243 0.000 0.871 228 K CB 1.270 33.853 32.500 0.140 0.000 1.404 228 K HN -0.130 nan 8.250 nan 0.000 0.450 229 G N 0.682 109.657 108.800 0.291 0.000 2.469 229 G HA2 -0.361 3.600 3.960 0.002 0.000 0.219 229 G HA3 -0.361 3.600 3.960 0.002 0.000 0.219 229 G C 0.996 176.058 174.900 0.270 0.000 1.150 229 G CA 1.695 46.999 45.100 0.341 0.000 0.763 229 G HN 0.951 nan 8.290 nan 0.000 0.561 230 D N 0.240 120.743 120.400 0.173 0.000 2.263 230 D HA -0.091 4.550 4.640 0.002 0.000 0.208 230 D C 1.703 178.090 176.300 0.146 0.000 0.971 230 D CA 1.191 55.289 54.000 0.163 0.000 0.867 230 D CB -0.086 40.778 40.800 0.106 0.000 0.929 230 D HN 0.207 nan 8.370 nan 0.000 0.492 231 D N -0.386 120.070 120.400 0.093 0.000 2.117 231 D HA -0.165 4.476 4.640 0.002 0.000 0.197 231 D C 1.598 177.736 176.300 -0.270 0.000 0.987 231 D CA 0.614 54.632 54.000 0.030 0.000 0.829 231 D CB -0.469 40.427 40.800 0.160 0.000 0.961 231 D HN 0.301 nan 8.370 nan 0.000 0.460 232 F N 0.771 120.257 119.950 -0.775 0.000 2.146 232 F HA -0.092 4.436 4.527 0.001 0.000 0.298 232 F C 2.029 177.563 175.800 -0.443 0.000 1.096 232 F CA 0.533 57.830 58.000 -1.171 0.000 1.275 232 F CB -0.615 37.835 39.000 -0.918 0.000 1.008 232 F HN -0.117 nan 8.300 nan 0.000 0.480 233 F N 1.553 121.317 119.950 -0.310 0.000 2.069 233 F HA -0.191 4.337 4.527 0.001 0.000 0.298 233 F C 2.317 177.937 175.800 -0.300 0.000 1.113 233 F CA 2.131 59.950 58.000 -0.302 0.000 1.214 233 F CB -0.654 38.276 39.000 -0.117 0.000 0.978 233 F HN -0.078 nan 8.300 nan 0.000 0.474 234 E N -0.503 119.507 120.200 -0.316 0.000 2.110 234 E HA -0.270 4.081 4.350 0.002 0.000 0.193 234 E C 2.116 178.502 176.600 -0.357 0.000 0.988 234 E CA 1.530 57.709 56.400 -0.368 0.000 0.804 234 E CB -1.040 28.619 29.700 -0.068 0.000 0.745 234 E HN 0.622 nan 8.360 nan 0.000 0.458 235 Y N 1.212 121.284 120.300 -0.380 0.000 2.145 235 Y HA -0.170 4.381 4.550 0.001 0.000 0.286 235 Y C 2.302 177.945 175.900 -0.428 0.000 1.145 235 Y CA 1.387 59.316 58.100 -0.285 0.000 1.148 235 Y CB -0.229 38.158 38.460 -0.122 0.000 0.981 235 Y HN -0.058 nan 8.280 nan 0.000 0.507 236 L N 0.109 120.961 121.223 -0.619 0.000 2.056 236 L HA -0.218 4.123 4.340 0.002 0.000 0.207 236 L C 2.541 178.983 176.870 -0.712 0.000 1.078 236 L CA 1.802 56.083 54.840 -0.932 0.000 0.749 236 L CB -0.559 40.429 42.059 -1.786 0.000 0.901 236 L HN 0.148 nan 8.230 nan 0.000 0.433 237 K N 0.193 120.158 120.400 -0.724 0.000 2.026 237 K HA -0.217 4.104 4.320 0.002 0.000 0.208 237 K C 1.667 178.123 176.600 -0.240 0.000 1.048 237 K CA 1.863 57.835 56.287 -0.525 0.000 0.929 237 K CB -0.032 31.808 32.500 -1.101 0.000 0.713 237 K HN 0.187 nan 8.250 nan 0.000 0.439 238 D N 0.551 120.762 120.400 -0.316 0.000 2.104 238 D HA -0.152 4.489 4.640 0.002 0.000 0.194 238 D C 1.866 178.064 176.300 -0.169 0.000 0.994 238 D CA 1.534 55.404 54.000 -0.216 0.000 0.830 238 D CB -0.342 40.293 40.800 -0.274 0.000 0.959 238 D HN 0.405 nan 8.370 nan 0.000 0.452 239 A N 0.435 123.100 122.820 -0.258 0.000 1.883 239 A HA -0.193 4.128 4.320 0.002 0.000 0.217 239 A C 2.163 179.723 177.584 -0.041 0.000 1.186 239 A CA 1.210 53.134 52.037 -0.188 0.000 0.624 239 A CB -1.079 17.774 19.000 -0.246 0.000 0.822 239 A HN 0.256 nan 8.150 nan 0.000 0.444 240 F N 1.280 121.177 119.950 -0.090 0.000 2.069 240 F HA -0.225 4.303 4.527 0.001 0.000 0.298 240 F C 1.884 177.704 175.800 0.033 0.000 1.113 240 F CA 2.280 60.294 58.000 0.022 0.000 1.214 240 F CB -0.286 38.819 39.000 0.174 0.000 0.978 240 F HN 0.247 nan 8.300 nan 0.000 0.474 241 D N 0.075 120.663 120.400 0.312 0.000 2.092 241 D HA -0.181 4.460 4.640 0.002 0.000 0.193 241 D C 2.556 178.915 176.300 0.098 0.000 0.994 241 D CA 1.851 55.999 54.000 0.246 0.000 0.828 241 D CB -0.775 40.148 40.800 0.205 0.000 0.963 241 D HN 0.239 nan 8.370 nan 0.000 0.450 242 V N 0.922 120.852 119.914 0.026 0.000 2.295 242 V HA -0.221 3.900 4.120 0.002 0.000 0.246 242 V C 2.637 178.711 176.094 -0.033 0.000 1.049 242 V CA 1.255 63.551 62.300 -0.008 0.000 1.024 242 V CB -0.474 31.326 31.823 -0.038 0.000 0.648 242 V HN 0.195 nan 8.190 nan 0.000 0.447 243 L N -1.661 119.518 121.223 -0.075 0.000 2.093 243 L HA -0.185 4.155 4.340 0.002 0.000 0.208 243 L C 2.465 179.254 176.870 -0.134 0.000 1.085 243 L CA 1.785 56.562 54.840 -0.106 0.000 0.755 243 L CB -0.661 41.322 42.059 -0.127 0.000 0.904 243 L HN 0.360 nan 8.230 nan 0.000 0.435 244 Y N 0.715 120.801 120.300 -0.358 0.000 2.181 244 Y HA -0.262 4.289 4.550 0.001 0.000 0.288 244 Y C 2.511 178.328 175.900 -0.138 0.000 1.146 244 Y CA 1.215 59.101 58.100 -0.355 0.000 1.164 244 Y CB -0.198 37.934 38.460 -0.547 0.000 0.982 244 Y HN 0.111 nan 8.280 nan 0.000 0.515 245 A N 0.270 123.113 122.820 0.038 0.000 1.883 245 A HA -0.232 4.089 4.320 0.002 0.000 0.217 245 A C 2.059 179.605 177.584 -0.062 0.000 1.186 245 A CA 2.024 54.066 52.037 0.009 0.000 0.624 245 A CB -0.736 18.294 19.000 0.050 0.000 0.822 245 A HN 0.621 nan 8.150 nan 0.000 0.444 246 E N -0.793 119.366 120.200 -0.069 0.000 2.204 246 E HA -0.103 4.248 4.350 0.002 0.000 0.195 246 E C 1.879 178.407 176.600 -0.121 0.000 0.990 246 E CA 0.622 56.974 56.400 -0.079 0.000 0.821 246 E CB -0.326 29.333 29.700 -0.069 0.000 0.750 246 E HN 0.625 nan 8.360 nan 0.000 0.477 247 G N 0.863 109.561 108.800 -0.170 0.000 2.776 247 G HA2 -0.068 3.892 3.960 0.002 0.000 0.209 247 G HA3 -0.068 3.892 3.960 0.002 0.000 0.209 247 G C 1.517 176.294 174.900 -0.205 0.000 1.145 247 G CA 0.497 45.473 45.100 -0.207 0.000 0.791 247 G HN 0.281 nan 8.290 nan 0.000 0.530 248 A N 0.423 123.136 122.820 -0.179 0.000 2.019 248 A HA 0.042 4.362 4.320 0.002 0.000 0.219 248 A C 2.028 179.574 177.584 -0.064 0.000 1.164 248 A CA 1.747 53.713 52.037 -0.118 0.000 0.644 248 A CB -0.079 18.872 19.000 -0.082 0.000 0.805 248 A HN 0.451 nan 8.150 nan 0.000 0.449 249 E N -2.724 117.432 120.200 -0.073 0.000 2.467 249 E HA 0.378 4.729 4.350 0.002 0.000 0.213 249 E C 0.046 176.590 176.600 -0.094 0.000 0.823 249 E CA 0.494 56.870 56.400 -0.039 0.000 1.233 249 E CB 0.809 30.492 29.700 -0.028 0.000 1.233 249 E HN 0.386 nan 8.360 nan 0.000 0.585 250 A N 2.593 125.304 122.820 -0.182 0.000 3.127 250 A HA 0.414 4.735 4.320 0.002 0.000 0.319 250 A C -2.819 174.583 177.584 -0.302 0.000 1.104 250 A CA -1.226 50.641 52.037 -0.283 0.000 0.802 250 A CB 0.304 19.204 19.000 -0.166 0.000 1.193 250 A HN -0.148 nan 8.150 nan 0.000 0.479 251 P HA 0.273 nan 4.420 nan 0.000 0.269 251 P C -0.197 177.061 177.300 -0.070 0.000 1.215 251 P CA 0.283 63.257 63.100 -0.211 0.000 0.780 251 P CB 0.873 32.437 31.700 -0.227 0.000 0.898 252 K N 1.392 121.896 120.400 0.172 0.000 2.137 252 K HA 0.662 4.983 4.320 0.002 0.000 0.251 252 K C -0.071 176.769 176.600 0.400 0.000 1.048 252 K CA -0.734 55.701 56.287 0.246 0.000 0.873 252 K CB 1.006 33.554 32.500 0.080 0.000 1.442 252 K HN 0.547 nan 8.250 nan 0.000 0.467 253 M N -0.287 119.457 119.600 0.239 0.000 2.727 253 M HA 0.720 5.200 4.480 0.002 0.000 0.300 253 M C -1.375 174.907 176.300 -0.031 0.000 1.246 253 M CA -1.152 54.174 55.300 0.043 0.000 0.835 253 M CB 2.059 34.655 32.600 -0.006 0.000 1.755 253 M HN 0.348 nan 8.290 nan 0.000 0.473 254 L N 0.775 121.934 121.223 -0.108 0.000 2.464 254 L HA 0.668 5.009 4.340 0.002 0.000 0.266 254 L C -1.468 175.303 176.870 -0.164 0.000 0.965 254 L CA 0.131 54.905 54.840 -0.110 0.000 0.833 254 L CB 2.687 44.686 42.059 -0.100 0.000 1.296 254 L HN 0.894 nan 8.230 nan 0.000 0.405 255 S N 4.898 120.514 115.700 -0.139 0.000 2.525 255 S HA 0.774 5.245 4.470 0.002 0.000 0.290 255 S C -0.594 173.882 174.600 -0.205 0.000 1.152 255 S CA -0.255 57.852 58.200 -0.155 0.000 1.072 255 S CB 1.122 64.294 63.200 -0.047 0.000 1.027 255 S HN 0.446 nan 8.310 nan 0.000 0.500 256 I N 2.264 122.685 120.570 -0.249 0.000 2.448 256 I HA 0.403 4.574 4.170 0.002 0.000 0.281 256 I C 0.570 176.676 176.117 -0.017 0.000 1.027 256 I CA -0.115 61.077 61.300 -0.181 0.000 1.111 256 I CB 1.473 39.241 38.000 -0.386 0.000 1.236 256 I HN 0.686 nan 8.210 nan 0.000 0.452 257 G N 6.985 115.805 108.800 0.032 0.000 2.356 257 G HA2 0.756 4.717 3.960 0.002 0.000 0.298 257 G HA3 0.756 4.717 3.960 0.002 0.000 0.298 257 G C -0.730 174.251 174.900 0.135 0.000 1.145 257 G CA -0.355 44.791 45.100 0.077 0.000 0.850 257 G HN 0.436 nan 8.290 nan 0.000 0.487 258 L N 1.420 122.643 121.223 -0.000 0.000 2.371 258 L HA 0.537 4.878 4.340 0.002 0.000 0.262 258 L C -0.978 175.759 176.870 -0.223 0.000 1.006 258 L CA -1.151 53.718 54.840 0.047 0.000 0.818 258 L CB 2.715 44.856 42.059 0.136 0.000 1.354 258 L HN 0.540 nan 8.230 nan 0.000 0.415 259 H N -0.898 118.171 119.070 -0.003 0.000 2.679 259 H HA 0.279 4.836 4.556 0.002 0.000 0.360 259 H C 0.097 175.375 175.328 -0.083 0.000 1.105 259 H CA -0.690 55.313 56.048 -0.075 0.000 1.196 259 H CB 1.902 31.582 29.762 -0.137 0.000 1.636 259 H HN 0.594 nan 8.280 nan 0.000 0.531 260 C N 1.238 120.532 119.300 -0.010 0.000 2.413 260 C HA -0.145 4.316 4.460 0.002 0.000 0.276 260 C C 2.461 177.451 174.990 0.000 0.000 1.248 260 C CA 1.471 60.479 59.018 -0.018 0.000 1.742 260 C CB -0.642 27.069 27.740 -0.047 0.000 2.017 260 C HN 0.856 nan 8.230 nan 0.000 0.481 261 R N 0.696 121.151 120.500 -0.075 0.000 2.276 261 R HA 0.082 4.423 4.340 0.002 0.000 0.203 261 R C 1.393 177.643 176.300 -0.083 0.000 1.017 261 R CA 1.087 57.149 56.100 -0.064 0.000 1.010 261 R CB -0.274 29.844 30.300 -0.303 0.000 0.900 261 R HN 0.455 nan 8.270 nan 0.000 0.469 262 L N -0.402 120.770 121.223 -0.084 0.000 2.630 262 L HA 0.178 4.519 4.340 0.002 0.000 0.180 262 L C 2.009 178.790 176.870 -0.149 0.000 1.221 262 L CA -0.139 54.617 54.840 -0.139 0.000 0.853 262 L CB -0.337 41.647 42.059 -0.124 0.000 1.172 262 L HN -0.017 nan 8.230 nan 0.000 0.508 263 I N 1.028 121.559 120.570 -0.065 0.000 2.916 263 I HA -0.071 4.100 4.170 0.002 0.000 0.267 263 I C 2.104 178.227 176.117 0.009 0.000 1.263 263 I CA 0.810 62.078 61.300 -0.052 0.000 1.471 263 I CB -0.222 37.833 38.000 0.091 0.000 1.089 263 I HN 0.224 nan 8.210 nan 0.000 0.468 264 G N 0.479 109.311 108.800 0.054 0.000 2.471 264 G HA2 -0.129 3.832 3.960 0.002 0.000 0.219 264 G HA3 -0.129 3.832 3.960 0.002 0.000 0.219 264 G C 1.036 176.059 174.900 0.205 0.000 1.125 264 G CA -0.116 45.061 45.100 0.128 0.000 0.775 264 G HN 0.129 nan 8.290 nan 0.000 0.548 265 R N 0.564 121.121 120.500 0.094 0.000 2.489 265 R HA 0.101 4.442 4.340 0.002 0.000 0.287 265 R C -1.290 175.003 176.300 -0.010 0.000 1.053 265 R CA -1.649 54.450 56.100 -0.003 0.000 1.036 265 R CB 0.938 31.106 30.300 -0.220 0.000 0.966 265 R HN 0.101 nan 8.270 nan 0.000 0.432 266 P HA -0.181 nan 4.420 nan 0.000 0.216 266 P C 0.867 178.148 177.300 -0.032 0.000 1.150 266 P CA 1.455 64.563 63.100 0.013 0.000 0.843 266 P CB 0.091 31.808 31.700 0.029 0.000 0.787 267 A N -0.134 122.644 122.820 -0.070 0.000 2.076 267 A HA -0.171 4.150 4.320 0.002 0.000 0.220 267 A C 2.268 179.783 177.584 -0.115 0.000 1.160 267 A CA 1.369 53.356 52.037 -0.084 0.000 0.653 267 A CB -0.827 18.113 19.000 -0.100 0.000 0.801 267 A HN 0.173 nan 8.150 nan 0.000 0.455 268 R N -2.023 118.370 120.500 -0.179 0.000 2.195 268 R HA 0.239 4.580 4.340 0.002 0.000 0.197 268 R C 1.897 178.160 176.300 -0.062 0.000 0.990 268 R CA 0.412 56.356 56.100 -0.259 0.000 1.048 268 R CB -0.365 29.566 30.300 -0.616 0.000 0.997 268 R HN 0.416 nan 8.270 nan 0.000 0.502 269 L N 1.469 122.675 121.223 -0.028 0.000 2.079 269 L HA -0.146 4.195 4.340 0.002 0.000 0.210 269 L C 2.321 179.214 176.870 0.037 0.000 1.081 269 L CA 1.765 56.624 54.840 0.033 0.000 0.752 269 L CB -0.349 41.729 42.059 0.033 0.000 0.896 269 L HN 0.156 nan 8.230 nan 0.000 0.433 270 A N -0.570 122.259 122.820 0.016 0.000 1.917 270 A HA -0.233 4.088 4.320 0.002 0.000 0.219 270 A C 2.444 180.034 177.584 0.009 0.000 1.182 270 A CA 1.996 54.034 52.037 0.001 0.000 0.633 270 A CB -1.123 17.868 19.000 -0.014 0.000 0.819 270 A HN 0.569 nan 8.150 nan 0.000 0.448 271 A N -0.771 122.095 122.820 0.077 0.000 1.930 271 A HA 0.038 4.359 4.320 0.002 0.000 0.217 271 A C 2.116 179.825 177.584 0.208 0.000 1.175 271 A CA 1.634 53.757 52.037 0.142 0.000 0.627 271 A CB -0.553 18.621 19.000 0.290 0.000 0.815 271 A HN 0.724 nan 8.150 nan 0.000 0.443 272 L N -0.061 121.303 121.223 0.234 0.000 2.046 272 L HA -0.189 4.152 4.340 0.002 0.000 0.208 272 L C 2.478 179.388 176.870 0.066 0.000 1.077 272 L CA 2.681 57.665 54.840 0.240 0.000 0.747 272 L CB -0.830 41.385 42.059 0.260 0.000 0.896 272 L HN 0.603 nan 8.230 nan 0.000 0.432 273 Q N -0.597 119.177 119.800 -0.043 0.000 2.061 273 Q HA -0.269 4.072 4.340 0.002 0.000 0.204 273 Q C 2.346 178.241 176.000 -0.175 0.000 0.984 273 Q CA 2.039 57.732 55.803 -0.183 0.000 0.846 273 Q CB -0.089 28.590 28.738 -0.098 0.000 0.902 273 Q HN 0.487 nan 8.270 nan 0.000 0.421 274 R N -0.617 119.826 120.500 -0.094 0.000 2.091 274 R HA -0.162 4.179 4.340 0.002 0.000 0.238 274 R C 2.131 178.505 176.300 0.122 0.000 1.136 274 R CA 1.622 57.629 56.100 -0.156 0.000 0.959 274 R CB -0.447 29.542 30.300 -0.518 0.000 0.856 274 R HN 0.305 nan 8.270 nan 0.000 0.437 275 F N 1.170 121.243 119.950 0.206 0.000 2.146 275 F HA -0.083 4.445 4.527 0.002 0.000 0.298 275 F C 1.878 177.730 175.800 0.085 0.000 1.096 275 F CA 1.148 59.305 58.000 0.262 0.000 1.275 275 F CB -0.164 38.900 39.000 0.106 0.000 1.008 275 F HN -0.115 nan 8.300 nan 0.000 0.480 276 I N 0.328 120.757 120.570 -0.236 0.000 2.208 276 I HA -0.309 3.862 4.170 0.002 0.000 0.245 276 I C 2.263 178.054 176.117 -0.543 0.000 1.097 276 I CA 1.774 62.759 61.300 -0.525 0.000 1.363 276 I CB -0.518 36.957 38.000 -0.875 0.000 1.051 276 I HN 0.189 nan 8.210 nan 0.000 0.413 277 E N -0.195 119.728 120.200 -0.462 0.000 2.085 277 E HA -0.285 4.066 4.350 0.002 0.000 0.194 277 E C 2.065 178.588 176.600 -0.128 0.000 0.994 277 E CA 1.536 57.784 56.400 -0.253 0.000 0.801 277 E CB -0.246 29.377 29.700 -0.129 0.000 0.743 277 E HN 0.474 nan 8.360 nan 0.000 0.453 278 Y N 1.087 121.258 120.300 -0.214 0.000 2.145 278 Y HA -0.247 4.304 4.550 0.002 0.000 0.286 278 Y C 2.228 177.911 175.900 -0.361 0.000 1.145 278 Y CA 1.567 59.552 58.100 -0.193 0.000 1.148 278 Y CB -0.456 37.952 38.460 -0.087 0.000 0.981 278 Y HN 0.006 nan 8.280 nan 0.000 0.507 279 A N 0.363 122.806 122.820 -0.629 0.000 1.902 279 A HA -0.162 4.159 4.320 0.002 0.000 0.217 279 A C 2.209 179.740 177.584 -0.088 0.000 1.181 279 A CA 1.719 53.332 52.037 -0.707 0.000 0.623 279 A CB -0.505 18.171 19.000 -0.540 0.000 0.818 279 A HN 0.346 nan 8.150 nan 0.000 0.443 280 K N 0.655 121.053 120.400 -0.003 0.000 2.280 280 K HA -0.094 4.227 4.320 0.002 0.000 0.202 280 K C 2.145 178.763 176.600 0.030 0.000 1.047 280 K CA 1.393 57.723 56.287 0.072 0.000 0.942 280 K CB -0.409 32.048 32.500 -0.071 0.000 0.739 280 K HN 0.681 nan 8.250 nan 0.000 0.457 281 S N 0.074 115.730 115.700 -0.073 0.000 2.555 281 S HA -0.053 4.418 4.470 0.002 0.000 0.230 281 S C 0.644 175.114 174.600 -0.216 0.000 0.978 281 S CA 0.028 58.139 58.200 -0.147 0.000 0.934 281 S CB -0.355 62.699 63.200 -0.244 0.000 0.766 281 S HN 0.229 nan 8.310 nan 0.000 0.533 282 H N 1.329 120.285 119.070 -0.189 0.000 2.463 282 H HA 0.417 4.974 4.556 0.001 0.000 0.332 282 H C -0.191 175.181 175.328 0.072 0.000 1.127 282 H CA -0.639 55.336 56.048 -0.123 0.000 1.238 282 H CB 1.014 30.604 29.762 -0.285 0.000 1.478 282 H HN 0.420 nan 8.280 nan 0.000 0.499 283 E N 1.087 121.433 120.200 0.244 0.000 2.345 283 E HA 0.047 4.398 4.350 0.002 0.000 0.259 283 E C -0.161 176.653 176.600 0.357 0.000 1.117 283 E CA -0.515 56.039 56.400 0.256 0.000 0.913 283 E CB 0.760 30.571 29.700 0.185 0.000 1.057 283 E HN 0.520 nan 8.360 nan 0.000 0.432 284 Q N -1.067 118.895 119.800 0.271 0.000 2.464 284 Q HA -0.160 4.180 4.340 0.002 0.000 0.304 284 Q C -1.420 174.749 176.000 0.282 0.000 1.401 284 Q CA -0.092 55.857 55.803 0.243 0.000 0.806 284 Q CB -1.365 27.481 28.738 0.181 0.000 1.134 284 Q HN 0.150 nan 8.270 nan 0.000 0.411 285 V N 0.581 120.646 119.914 0.250 0.000 2.487 285 V HA 0.415 4.536 4.120 0.002 0.000 0.298 285 V C -0.427 175.707 176.094 0.067 0.000 1.028 285 V CA -0.650 61.704 62.300 0.089 0.000 0.860 285 V CB 1.271 33.059 31.823 -0.059 0.000 0.991 285 V HN 0.411 nan 8.190 nan 0.000 0.427 286 W N 6.839 128.001 121.300 -0.230 0.000 2.311 286 W HA 0.592 5.252 4.660 0.001 0.000 0.317 286 W C -0.875 175.494 176.519 -0.250 0.000 1.065 286 W CA -1.955 55.286 57.345 -0.173 0.000 1.364 286 W CB 0.580 29.897 29.460 -0.238 0.000 1.233 286 W HN 0.418 nan 8.180 nan 0.000 0.409 287 F N 5.415 125.360 119.950 -0.009 0.000 2.413 287 F HA 0.379 4.907 4.527 0.002 0.000 0.359 287 F C 0.983 176.556 175.800 -0.378 0.000 1.122 287 F CA 0.134 58.078 58.000 -0.093 0.000 1.160 287 F CB 0.943 39.980 39.000 0.061 0.000 1.146 287 F HN 0.104 nan 8.300 nan 0.000 0.514 288 T N 3.279 117.579 114.554 -0.423 0.000 2.812 288 T HA 0.588 4.939 4.350 0.002 0.000 0.294 288 T C -0.500 173.968 174.700 -0.387 0.000 1.159 288 T CA -0.869 60.830 62.100 -0.669 0.000 1.008 288 T CB 1.168 68.980 68.868 -1.761 0.000 1.289 288 T HN 0.544 nan 8.240 nan 0.000 0.514 289 R N 0.796 121.105 120.500 -0.319 0.000 2.573 289 R HA 0.535 4.876 4.340 0.002 0.000 0.272 289 R C 1.426 177.585 176.300 -0.235 0.000 1.009 289 R CA -0.840 55.145 56.100 -0.192 0.000 1.059 289 R CB 0.904 31.165 30.300 -0.065 0.000 1.112 289 R HN 0.565 nan 8.270 nan 0.000 0.517 290 R N 0.321 120.705 120.500 -0.193 0.000 2.092 290 R HA -0.111 4.230 4.340 0.002 0.000 0.231 290 R C 2.072 178.123 176.300 -0.415 0.000 1.119 290 R CA 1.077 56.980 56.100 -0.329 0.000 0.970 290 R CB -0.304 29.817 30.300 -0.299 0.000 0.864 290 R HN 0.378 nan 8.270 nan 0.000 0.440 291 V N 1.844 121.684 119.914 -0.124 0.000 2.490 291 V HA -0.220 3.901 4.120 0.002 0.000 0.250 291 V C 1.054 177.194 176.094 0.076 0.000 1.061 291 V CA 2.032 64.370 62.300 0.063 0.000 1.064 291 V CB -0.228 31.741 31.823 0.244 0.000 0.670 291 V HN 0.261 nan 8.190 nan 0.000 0.461 292 D N 0.020 120.450 120.400 0.049 0.000 2.144 292 D HA -0.098 4.543 4.640 0.002 0.000 0.200 292 D C 2.034 178.511 176.300 0.295 0.000 0.978 292 D CA 1.621 55.720 54.000 0.166 0.000 0.833 292 D CB -0.191 40.669 40.800 0.100 0.000 0.961 292 D HN 0.501 nan 8.370 nan 0.000 0.470 293 I N 1.267 121.895 120.570 0.096 0.000 2.226 293 I HA -0.265 3.906 4.170 0.002 0.000 0.245 293 I C 2.468 178.802 176.117 0.363 0.000 1.100 293 I CA 1.066 62.530 61.300 0.274 0.000 1.374 293 I CB -0.182 37.810 38.000 -0.014 0.000 1.057 293 I HN -0.069 nan 8.210 nan 0.000 0.413 294 A N 0.824 123.720 122.820 0.127 0.000 1.898 294 A HA -0.175 4.146 4.320 0.002 0.000 0.216 294 A C 2.405 180.216 177.584 0.378 0.000 1.181 294 A CA 1.335 53.479 52.037 0.178 0.000 0.620 294 A CB -0.503 18.552 19.000 0.092 0.000 0.819 294 A HN 0.304 nan 8.150 nan 0.000 0.442 295 R N -1.652 119.059 120.500 0.352 0.000 2.092 295 R HA -0.137 4.204 4.340 0.002 0.000 0.231 295 R C 2.187 178.741 176.300 0.423 0.000 1.119 295 R CA 1.540 57.854 56.100 0.357 0.000 0.970 295 R CB -0.564 29.900 30.300 0.274 0.000 0.864 295 R HN 0.815 nan 8.270 nan 0.000 0.440 296 H N -0.077 119.240 119.070 0.411 0.000 2.353 296 H HA -0.168 4.389 4.556 0.001 0.000 0.300 296 H C 1.826 177.398 175.328 0.407 0.000 1.090 296 H CA 1.743 58.034 56.048 0.404 0.000 1.327 296 H CB -0.140 29.944 29.762 0.537 0.000 1.383 296 H HN 0.275 nan 8.280 nan 0.000 0.508 297 W N 0.727 122.228 121.300 0.335 0.000 2.363 297 W HA -0.198 4.463 4.660 0.001 0.000 0.296 297 W C 2.116 178.828 176.519 0.321 0.000 1.212 297 W CA 1.611 59.106 57.345 0.250 0.000 1.260 297 W CB -0.422 29.096 29.460 0.096 0.000 1.131 297 W HN 0.414 nan 8.180 nan 0.000 0.530 298 H N 0.072 119.438 119.070 0.493 0.000 2.353 298 H HA -0.138 4.420 4.556 0.002 0.000 0.300 298 H C 2.159 177.616 175.328 0.216 0.000 1.090 298 H CA 2.151 58.485 56.048 0.477 0.000 1.327 298 H CB -0.279 29.728 29.762 0.409 0.000 1.383 298 H HN 0.128 nan 8.280 nan 0.000 0.508 299 A N -0.681 122.280 122.820 0.234 0.000 2.016 299 A HA -0.058 4.263 4.320 0.002 0.000 0.217 299 A C 2.408 179.914 177.584 -0.130 0.000 1.162 299 A CA 1.609 53.679 52.037 0.054 0.000 0.662 299 A CB -0.238 18.773 19.000 0.019 0.000 0.812 299 A HN 0.431 nan 8.150 nan 0.000 0.450 300 T N -1.546 112.838 114.554 -0.283 0.000 3.046 300 T HA 0.136 4.487 4.350 0.002 0.000 0.242 300 T C 0.461 174.752 174.700 -0.681 0.000 1.018 300 T CA 0.511 62.289 62.100 -0.538 0.000 1.131 300 T CB -0.036 68.368 68.868 -0.772 0.000 0.904 300 T HN 0.519 nan 8.240 nan 0.000 0.459 301 H N 1.561 120.414 119.070 -0.363 0.000 2.379 301 H HA 0.286 4.843 4.556 0.002 0.000 0.229 301 H C -2.786 172.642 175.328 0.167 0.000 1.423 301 H CA -2.089 53.831 56.048 -0.214 0.000 1.375 301 H CB 0.404 29.853 29.762 -0.521 0.000 1.592 301 H HN 0.253 nan 8.280 nan 0.000 0.507 302 P HA -0.137 nan 4.420 nan 0.000 0.267 302 P C 0.113 177.379 177.300 -0.058 0.000 1.201 302 P CA 0.103 63.228 63.100 0.042 0.000 0.775 302 P CB 0.900 32.577 31.700 -0.038 0.000 0.854 303 Y N 2.629 122.499 120.300 -0.716 0.000 2.526 303 Y HA 0.166 4.717 4.550 0.001 0.000 0.330 303 Y C 0.836 176.514 175.900 -0.371 0.000 1.156 303 Y CA 0.505 58.062 58.100 -0.904 0.000 1.419 303 Y CB 0.106 37.743 38.460 -1.371 0.000 1.250 303 Y HN 0.429 nan 8.280 nan 0.000 0.540 304 T N 0.000 114.110 114.554 -0.739 0.000 3.816 304 T HA 0.000 4.351 4.350 0.002 0.000 0.228 304 T CA 0.000 61.787 62.100 -0.521 0.000 1.349 304 T CB 0.000 68.714 68.868 -0.256 0.000 0.612 304 T HN 0.000 nan 8.240 nan 0.000 0.658