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 1ct9_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASIFGVFDIK TDAVELRKKA LELSRLMRHR GPDWSGIYAS DNAILAHERL DATA SEQUENCE SIVDVNAGAQ PLYNQQKTHV LAVNGEIYNH QALRAEYGDR YQFQTGSDCE DATA SEQUENCE VILALYQEKG PEFLDDLQGM FAFALYDSEK DAYLIGRDHL GIIPLYMGYD DATA SEQUENCE EHGQLYVASE MKALVPVCRT IKEFPAGSYL WSQDGEIRSY YHRDWFDYDA DATA SEQUENCE VKDNVTDKNE LRQALEDSVK SHLMSDVPYG VLLSGGLDSS IISAITKKYA DATA SEQUENCE XXXXXXXXXX XXXWPQLHSF AVGLPGSPDL KAAQEVANHL GTVHHEIHFT DATA SEQUENCE VQEGLDAIRD VIYHIETYDV TTIRASTPMY LMSRKIKAMG IKMVLSGEGS DATA SEQUENCE DEVFGGYLYF HKAPNAKELH EETVRKLLAL HMYDCARANK AMSAWGVEAR DATA SEQUENCE VPFLDKKFLD VAMRINPQDK MCXXXKMEKH ILRECFEAYL PASVAWRQXX DATA SEQUENCE XXXDGVGYSW IDTLKEVAAQ QVSDQQLETA RFRFPYNTPT SKEAYLYREI DATA SEQUENCE FEELFPLPSA AECVPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.479 177.584 -0.175 0.000 1.274 1 A CA 0.000 51.954 52.037 -0.138 0.000 0.836 1 A CB 0.000 18.907 19.000 -0.155 0.000 0.831 2 S N -0.085 115.431 115.700 -0.307 0.000 2.536 2 S HA 0.846 5.315 4.470 -0.002 0.000 0.287 2 S C -0.377 174.089 174.600 -0.222 0.000 1.101 2 S CA -0.198 57.885 58.200 -0.194 0.000 0.950 2 S CB 1.245 64.345 63.200 -0.167 0.000 1.056 2 S HN 1.996 nan 8.310 nan 0.000 0.481 3 I N -0.465 120.085 120.570 -0.033 0.000 2.740 3 I HA 0.922 5.091 4.170 -0.002 0.000 0.303 3 I C -1.542 174.686 176.117 0.185 0.000 1.044 3 I CA -1.309 60.037 61.300 0.077 0.000 1.064 3 I CB 2.068 40.143 38.000 0.125 0.000 1.249 3 I HN 0.772 nan 8.210 nan 0.000 0.433 4 F N 3.121 123.083 119.950 0.019 0.000 2.651 4 F HA 0.764 5.289 4.527 -0.004 0.000 0.329 4 F C -0.737 175.045 175.800 -0.029 0.000 1.186 4 F CA -0.099 57.908 58.000 0.011 0.000 1.046 4 F CB 1.749 40.745 39.000 -0.006 0.000 1.296 4 F HN 0.828 nan 8.300 nan 0.000 0.497 5 G N 3.830 112.177 108.800 -0.756 0.000 2.659 5 G HA2 0.636 4.595 3.960 -0.002 0.000 0.296 5 G HA3 0.636 4.595 3.960 -0.002 0.000 0.296 5 G C -2.340 171.902 174.900 -1.098 0.000 1.369 5 G CA -0.925 43.706 45.100 -0.782 0.000 0.937 5 G HN 0.611 nan 8.290 nan 0.000 0.485 6 V N 0.739 119.863 119.914 -1.317 0.000 2.531 6 V HA 0.695 4.814 4.120 -0.002 0.000 0.301 6 V C -0.893 174.355 176.094 -1.411 0.000 1.034 6 V CA -0.664 60.888 62.300 -1.247 0.000 0.865 6 V CB 0.958 32.164 31.823 -1.027 0.000 0.995 6 V HN 0.617 nan 8.190 nan 0.000 0.424 7 F N 0.588 120.186 119.950 -0.587 0.000 2.639 7 F HA 0.558 5.083 4.527 -0.003 0.000 0.339 7 F C 0.763 176.382 175.800 -0.303 0.000 1.071 7 F CA -0.838 56.857 58.000 -0.509 0.000 0.994 7 F CB 1.099 39.543 39.000 -0.927 0.000 1.341 7 F HN 0.566 nan 8.300 nan 0.000 0.498 8 D N 0.914 121.365 120.400 0.085 0.000 2.751 8 D HA -0.203 4.436 4.640 -0.002 0.000 0.233 8 D C -0.260 176.047 176.300 0.013 0.000 1.149 8 D CA 0.559 54.620 54.000 0.102 0.000 0.682 8 D CB -1.132 39.766 40.800 0.163 0.000 1.068 8 D HN 0.315 nan 8.370 nan 0.000 0.429 9 I N 0.455 120.984 120.570 -0.068 0.000 2.792 9 I HA -0.136 4.032 4.170 -0.002 0.000 0.284 9 I C 1.609 177.694 176.117 -0.054 0.000 1.166 9 I CA 0.906 62.143 61.300 -0.104 0.000 1.375 9 I CB 0.169 38.070 38.000 -0.165 0.000 1.421 9 I HN -0.129 nan 8.210 nan 0.000 0.544 10 K N 3.594 123.967 120.400 -0.045 0.000 2.374 10 K HA 0.076 4.395 4.320 -0.002 0.000 0.196 10 K C 0.717 177.263 176.600 -0.091 0.000 1.023 10 K CA 0.053 56.319 56.287 -0.035 0.000 1.103 10 K CB 0.372 32.880 32.500 0.013 0.000 0.848 10 K HN 0.797 nan 8.250 nan 0.000 0.528 11 T N -3.006 111.467 114.554 -0.134 0.000 2.633 11 T HA 0.165 4.513 4.350 -0.002 0.000 0.262 11 T C -0.741 173.891 174.700 -0.114 0.000 0.920 11 T CA -0.912 61.088 62.100 -0.167 0.000 1.062 11 T CB 0.798 69.485 68.868 -0.301 0.000 1.390 11 T HN -0.120 nan 8.240 nan 0.000 0.549 12 D N 0.529 120.866 120.400 -0.105 0.000 2.385 12 D HA 0.418 5.057 4.640 -0.002 0.000 0.260 12 D C 1.455 177.708 176.300 -0.078 0.000 1.326 12 D CA 0.344 54.300 54.000 -0.075 0.000 1.023 12 D CB 0.136 40.901 40.800 -0.057 0.000 1.083 12 D HN 0.766 nan 8.370 nan 0.000 0.517 13 A N 3.147 125.916 122.820 -0.086 0.000 2.042 13 A HA -0.192 4.127 4.320 -0.002 0.000 0.222 13 A C 2.204 179.733 177.584 -0.091 0.000 1.167 13 A CA 1.337 53.312 52.037 -0.103 0.000 0.649 13 A CB -0.363 18.568 19.000 -0.114 0.000 0.809 13 A HN 0.506 nan 8.150 nan 0.000 0.457 14 V N -0.476 119.396 119.914 -0.070 0.000 2.379 14 V HA -0.146 3.972 4.120 -0.002 0.000 0.245 14 V C 2.629 178.694 176.094 -0.049 0.000 1.044 14 V CA 1.972 64.237 62.300 -0.059 0.000 1.036 14 V CB -0.477 31.318 31.823 -0.047 0.000 0.664 14 V HN 0.505 nan 8.190 nan 0.000 0.453 15 E N 0.060 120.235 120.200 -0.042 0.000 2.077 15 E HA -0.177 4.171 4.350 -0.002 0.000 0.193 15 E C 2.228 178.816 176.600 -0.021 0.000 0.989 15 E CA 1.212 57.595 56.400 -0.028 0.000 0.800 15 E CB -0.368 29.318 29.700 -0.024 0.000 0.746 15 E HN 0.484 nan 8.360 nan 0.000 0.452 16 L N 0.480 121.684 121.223 -0.032 0.000 1.990 16 L HA -0.234 4.105 4.340 -0.002 0.000 0.213 16 L C 2.886 179.745 176.870 -0.019 0.000 1.072 16 L CA 1.645 56.472 54.840 -0.022 0.000 0.755 16 L CB -0.356 41.660 42.059 -0.072 0.000 0.889 16 L HN 0.120 nan 8.230 nan 0.000 0.432 17 R N 0.328 120.796 120.500 -0.054 0.000 2.117 17 R HA -0.259 4.080 4.340 -0.002 0.000 0.243 17 R C 2.304 178.582 176.300 -0.037 0.000 1.143 17 R CA 1.954 58.021 56.100 -0.055 0.000 0.968 17 R CB -0.152 30.101 30.300 -0.079 0.000 0.863 17 R HN 0.286 nan 8.270 nan 0.000 0.444 18 K N 0.670 121.050 120.400 -0.034 0.000 1.978 18 K HA -0.242 4.077 4.320 -0.002 0.000 0.214 18 K C 2.127 178.705 176.600 -0.037 0.000 1.049 18 K CA 2.074 58.340 56.287 -0.035 0.000 0.939 18 K CB -0.127 32.356 32.500 -0.028 0.000 0.721 18 K HN -0.057 nan 8.250 nan 0.000 0.441 19 K N 0.408 120.799 120.400 -0.014 0.000 2.044 19 K HA -0.172 4.147 4.320 -0.002 0.000 0.210 19 K C 1.826 178.388 176.600 -0.062 0.000 1.049 19 K CA 1.701 57.981 56.287 -0.013 0.000 0.927 19 K CB -0.504 32.027 32.500 0.051 0.000 0.713 19 K HN 0.326 nan 8.250 nan 0.000 0.443 20 A N 0.655 123.470 122.820 -0.009 0.000 1.903 20 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 20 A C 2.187 179.650 177.584 -0.202 0.000 1.191 20 A CA 2.062 54.068 52.037 -0.051 0.000 0.638 20 A CB -0.910 18.163 19.000 0.122 0.000 0.823 20 A HN 0.345 nan 8.150 nan 0.000 0.451 21 L N -1.047 120.106 121.223 -0.116 0.000 2.079 21 L HA -0.228 4.110 4.340 -0.002 0.000 0.210 21 L C 2.648 179.418 176.870 -0.166 0.000 1.081 21 L CA 1.770 56.534 54.840 -0.126 0.000 0.752 21 L CB -0.619 41.387 42.059 -0.088 0.000 0.896 21 L HN 0.487 nan 8.230 nan 0.000 0.433 22 E N 0.174 120.280 120.200 -0.157 0.000 2.031 22 E HA -0.199 4.149 4.350 -0.002 0.000 0.193 22 E C 2.355 178.824 176.600 -0.219 0.000 0.994 22 E CA 1.134 57.443 56.400 -0.152 0.000 0.800 22 E CB -0.117 29.515 29.700 -0.112 0.000 0.752 22 E HN 0.439 nan 8.360 nan 0.000 0.447 23 L N 0.567 121.588 121.223 -0.336 0.000 2.141 23 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 23 L C 2.691 179.202 176.870 -0.598 0.000 1.094 23 L CA 0.868 55.409 54.840 -0.498 0.000 0.763 23 L CB -0.391 41.210 42.059 -0.764 0.000 0.908 23 L HN 0.155 nan 8.230 nan 0.000 0.437 24 S N 0.508 115.851 115.700 -0.595 0.000 2.387 24 S HA -0.207 4.261 4.470 -0.002 0.000 0.226 24 S C 2.150 176.607 174.600 -0.238 0.000 1.026 24 S CA 0.940 58.906 58.200 -0.390 0.000 0.972 24 S CB -0.156 62.897 63.200 -0.245 0.000 0.814 24 S HN 0.449 nan 8.310 nan 0.000 0.477 25 R N 0.507 120.883 120.500 -0.206 0.000 2.237 25 R HA 0.100 4.439 4.340 -0.002 0.000 0.219 25 R C 1.848 178.075 176.300 -0.123 0.000 1.080 25 R CA 1.055 57.065 56.100 -0.150 0.000 0.995 25 R CB -0.457 29.769 30.300 -0.124 0.000 0.875 25 R HN 0.468 nan 8.270 nan 0.000 0.462 26 L N 0.111 121.257 121.223 -0.129 0.000 2.291 26 L HA -0.023 4.315 4.340 -0.002 0.000 0.214 26 L C 1.823 178.658 176.870 -0.058 0.000 1.120 26 L CA 1.007 55.815 54.840 -0.054 0.000 0.799 26 L CB -0.064 41.967 42.059 -0.047 0.000 0.925 26 L HN 0.301 nan 8.230 nan 0.000 0.446 27 M N -1.428 118.061 119.600 -0.185 0.000 2.383 27 M HA 0.073 4.552 4.480 -0.002 0.000 0.247 27 M C 1.798 177.715 176.300 -0.639 0.000 1.117 27 M CA 0.130 55.202 55.300 -0.381 0.000 0.995 27 M CB 0.103 32.566 32.600 -0.228 0.000 1.480 27 M HN 0.050 nan 8.290 nan 0.000 0.485 28 R N 1.097 121.359 120.500 -0.398 0.000 2.200 28 R HA -0.174 4.165 4.340 -0.002 0.000 0.234 28 R C 2.105 178.229 176.300 -0.292 0.000 1.127 28 R CA 1.621 57.552 56.100 -0.282 0.000 0.989 28 R CB -0.310 29.905 30.300 -0.143 0.000 0.869 28 R HN 0.601 nan 8.270 nan 0.000 0.459 29 H N -1.066 117.976 119.070 -0.046 0.000 2.456 29 H HA -0.065 4.489 4.556 -0.003 0.000 0.296 29 H C 1.388 176.681 175.328 -0.058 0.000 1.079 29 H CA 0.865 56.869 56.048 -0.074 0.000 1.322 29 H CB -0.255 29.437 29.762 -0.117 0.000 1.388 29 H HN 0.252 nan 8.280 nan 0.000 0.538 30 R N 0.887 121.181 120.500 -0.342 0.000 2.115 30 R HA 0.054 4.393 4.340 -0.002 0.000 0.226 30 R C 0.897 177.142 176.300 -0.092 0.000 1.100 30 R CA 0.974 56.996 56.100 -0.131 0.000 0.980 30 R CB 0.324 30.524 30.300 -0.167 0.000 0.875 30 R HN 0.341 nan 8.270 nan 0.000 0.445 31 G N 1.063 109.789 108.800 -0.122 0.000 3.598 31 G HA2 0.202 4.160 3.960 -0.002 0.000 0.320 31 G HA3 0.202 4.160 3.960 -0.002 0.000 0.320 31 G C -2.427 172.462 174.900 -0.018 0.000 1.560 31 G CA -0.813 44.256 45.100 -0.052 0.000 0.904 31 G HN -0.087 nan 8.290 nan 0.000 0.489 32 P HA 0.057 nan 4.420 nan 0.000 0.235 32 P C 0.612 177.968 177.300 0.094 0.000 1.177 32 P CA 0.469 63.593 63.100 0.040 0.000 0.785 32 P CB 0.902 32.635 31.700 0.056 0.000 0.885 33 D N -1.590 118.887 120.400 0.129 0.000 2.123 33 D HA -0.052 4.587 4.640 -0.002 0.000 0.200 33 D C 0.667 177.188 176.300 0.368 0.000 0.976 33 D CA 1.084 55.205 54.000 0.202 0.000 0.831 33 D CB 0.128 41.032 40.800 0.173 0.000 0.974 33 D HN 0.264 nan 8.370 nan 0.000 0.469 34 W N -0.729 120.599 121.300 0.047 0.000 2.982 34 W HA 0.300 4.959 4.660 -0.001 0.000 0.344 34 W C -1.507 175.056 176.519 0.073 0.000 1.215 34 W CA -0.384 56.994 57.345 0.055 0.000 1.182 34 W CB 1.124 30.619 29.460 0.059 0.000 1.437 34 W HN -0.379 nan 8.180 nan 0.000 0.570 35 S N 0.409 115.874 115.700 -0.392 0.000 2.564 35 S HA 0.889 5.357 4.470 -0.002 0.000 0.274 35 S C -0.442 174.090 174.600 -0.113 0.000 1.124 35 S CA -0.576 57.522 58.200 -0.170 0.000 0.869 35 S CB 2.184 65.231 63.200 -0.255 0.000 1.105 35 S HN 0.722 nan 8.310 nan 0.000 0.472 36 G N 0.082 108.927 108.800 0.074 0.000 2.692 36 G HA2 0.789 4.747 3.960 -0.002 0.000 0.291 36 G HA3 0.789 4.747 3.960 -0.002 0.000 0.291 36 G C -1.898 173.079 174.900 0.129 0.000 1.423 36 G CA -0.591 44.585 45.100 0.127 0.000 0.843 36 G HN 0.805 nan 8.290 nan 0.000 0.486 37 I N -0.566 120.093 120.570 0.147 0.000 2.918 37 I HA 0.739 4.908 4.170 -0.002 0.000 0.301 37 I C -2.199 174.052 176.117 0.223 0.000 1.312 37 I CA -1.244 60.143 61.300 0.145 0.000 1.007 37 I CB 2.477 40.518 38.000 0.067 0.000 1.281 37 I HN 0.685 nan 8.210 nan 0.000 0.440 38 Y N 6.644 126.995 120.300 0.085 0.000 2.391 38 Y HA 0.871 5.420 4.550 -0.002 0.000 0.341 38 Y C -1.342 174.571 175.900 0.022 0.000 0.965 38 Y CA -0.517 57.651 58.100 0.113 0.000 1.067 38 Y CB 1.876 40.420 38.460 0.140 0.000 1.199 38 Y HN 0.734 nan 8.280 nan 0.000 0.450 39 A N 4.321 126.629 122.820 -0.854 0.000 2.437 39 A HA 0.690 5.009 4.320 -0.002 0.000 0.293 39 A C -1.167 175.955 177.584 -0.770 0.000 1.038 39 A CA -0.055 51.541 52.037 -0.736 0.000 0.708 39 A CB 0.907 19.713 19.000 -0.323 0.000 1.251 39 A HN 1.080 nan 8.150 nan 0.000 0.409 40 S N 0.626 115.922 115.700 -0.674 0.000 2.841 40 S HA 0.616 5.085 4.470 -0.002 0.000 0.318 40 S C -0.108 174.363 174.600 -0.216 0.000 1.127 40 S CA -0.297 57.701 58.200 -0.337 0.000 0.883 40 S CB 0.985 64.111 63.200 -0.122 0.000 1.271 40 S HN 0.388 nan 8.310 nan 0.000 0.567 41 D N 0.916 121.254 120.400 -0.104 0.000 2.269 41 D HA 0.028 4.666 4.640 -0.002 0.000 0.208 41 D C 1.041 177.283 176.300 -0.098 0.000 0.963 41 D CA 0.976 54.926 54.000 -0.082 0.000 0.864 41 D CB -0.237 40.547 40.800 -0.026 0.000 0.936 41 D HN 0.676 nan 8.370 nan 0.000 0.505 42 N N -0.389 118.244 118.700 -0.111 0.000 2.197 42 N HA 0.285 5.024 4.740 -0.002 0.000 0.201 42 N C 0.197 175.524 175.510 -0.305 0.000 1.148 42 N CA -0.091 52.887 53.050 -0.120 0.000 0.883 42 N CB 1.808 40.317 38.487 0.036 0.000 1.012 42 N HN -0.054 nan 8.380 nan 0.000 0.507 43 A N 0.849 123.398 122.820 -0.453 0.000 2.604 43 A HA 0.727 5.045 4.320 -0.002 0.000 0.295 43 A C -1.719 175.560 177.584 -0.508 0.000 1.067 43 A CA -0.583 51.093 52.037 -0.602 0.000 0.683 43 A CB 1.303 19.726 19.000 -0.961 0.000 1.281 43 A HN 0.096 nan 8.150 nan 0.000 0.407 44 I N 0.727 120.969 120.570 -0.546 0.000 2.619 44 I HA 0.490 4.659 4.170 -0.002 0.000 0.292 44 I C -1.612 174.361 176.117 -0.240 0.000 1.100 44 I CA -0.619 60.470 61.300 -0.352 0.000 1.043 44 I CB 2.195 40.014 38.000 -0.302 0.000 1.239 44 I HN 0.425 nan 8.210 nan 0.000 0.420 45 L N 5.841 127.088 121.223 0.041 0.000 2.406 45 L HA 0.728 5.066 4.340 -0.002 0.000 0.270 45 L C -0.302 176.657 176.870 0.149 0.000 0.982 45 L CA -0.308 54.589 54.840 0.095 0.000 0.843 45 L CB 1.753 43.911 42.059 0.165 0.000 1.225 45 L HN 0.649 nan 8.230 nan 0.000 0.412 46 A N 2.454 125.379 122.820 0.175 0.000 2.331 46 A HA 0.754 5.073 4.320 -0.002 0.000 0.320 46 A C -1.258 176.451 177.584 0.210 0.000 1.138 46 A CA -0.431 51.714 52.037 0.180 0.000 0.790 46 A CB 1.008 20.103 19.000 0.158 0.000 1.206 46 A HN 0.708 nan 8.150 nan 0.000 0.470 47 H N 1.854 120.963 119.070 0.065 0.000 2.768 47 H HA 0.495 5.049 4.556 -0.002 0.000 0.371 47 H C -1.403 173.941 175.328 0.026 0.000 1.151 47 H CA -0.439 55.644 56.048 0.057 0.000 1.165 47 H CB 1.917 31.716 29.762 0.062 0.000 1.722 47 H HN 0.663 nan 8.280 nan 0.000 0.543 48 E N 3.691 123.713 120.200 -0.296 0.000 2.185 48 E HA 0.250 4.599 4.350 -0.002 0.000 0.261 48 E C -0.348 176.144 176.600 -0.181 0.000 0.879 48 E CA -0.706 55.610 56.400 -0.140 0.000 0.756 48 E CB 2.460 32.061 29.700 -0.164 0.000 1.152 48 E HN 0.427 nan 8.360 nan 0.000 0.416 49 R N 2.433 123.016 120.500 0.139 0.000 2.368 49 R HA 0.370 4.708 4.340 -0.002 0.000 0.302 49 R C -0.721 175.664 176.300 0.141 0.000 1.002 49 R CA -0.900 55.341 56.100 0.234 0.000 0.929 49 R CB 0.866 31.387 30.300 0.368 0.000 1.073 49 R HN 0.256 nan 8.270 nan 0.000 0.464 50 L N 3.237 124.527 121.223 0.112 0.000 2.301 50 L HA 0.311 4.650 4.340 -0.002 0.000 0.278 50 L C -0.987 175.943 176.870 0.100 0.000 1.022 50 L CA 0.032 54.926 54.840 0.088 0.000 0.854 50 L CB 1.649 43.744 42.059 0.061 0.000 1.226 50 L HN 0.451 nan 8.230 nan 0.000 0.429 51 S N 6.181 121.939 115.700 0.098 0.000 2.405 51 S HA 0.370 4.839 4.470 -0.002 0.000 0.291 51 S C 0.980 175.618 174.600 0.062 0.000 1.137 51 S CA -0.320 57.927 58.200 0.078 0.000 1.061 51 S CB 0.521 63.763 63.200 0.070 0.000 1.001 51 S HN 0.686 nan 8.310 nan 0.000 0.507 52 I N 2.032 122.634 120.570 0.052 0.000 3.812 52 I HA 0.134 4.303 4.170 -0.002 0.000 0.292 52 I C -0.338 175.802 176.117 0.038 0.000 1.206 52 I CA 0.343 61.675 61.300 0.053 0.000 1.370 52 I CB 0.509 38.542 38.000 0.054 0.000 1.328 52 I HN 0.339 nan 8.210 nan 0.000 0.453 53 V N 1.972 121.892 119.914 0.010 0.000 2.378 53 V HA 0.328 4.446 4.120 -0.002 0.000 0.288 53 V C -0.748 175.335 176.094 -0.020 0.000 1.016 53 V CA -0.610 61.682 62.300 -0.013 0.000 0.840 53 V CB 1.155 32.936 31.823 -0.070 0.000 0.994 53 V HN 0.466 nan 8.190 nan 0.000 0.431 54 D N 3.898 124.296 120.400 -0.002 0.000 2.872 54 D HA -0.150 4.489 4.640 -0.002 0.000 0.248 54 D C 0.789 177.088 176.300 -0.003 0.000 1.104 54 D CA 0.885 54.884 54.000 -0.002 0.000 0.784 54 D CB -0.543 40.250 40.800 -0.012 0.000 1.036 54 D HN 0.268 nan 8.370 nan 0.000 0.426 55 V N 1.444 121.360 119.914 0.004 0.000 2.324 55 V HA -0.307 3.811 4.120 -0.002 0.000 0.250 55 V C 2.368 178.447 176.094 -0.025 0.000 1.060 55 V CA 2.510 64.810 62.300 -0.000 0.000 1.042 55 V CB -0.580 31.247 31.823 0.007 0.000 0.650 55 V HN 0.565 nan 8.190 nan 0.000 0.450 56 N N 0.125 118.808 118.700 -0.028 0.000 2.216 56 N HA 0.005 4.744 4.740 -0.002 0.000 0.183 56 N C 1.328 176.806 175.510 -0.052 0.000 1.017 56 N CA 1.139 54.159 53.050 -0.049 0.000 0.861 56 N CB -0.104 38.360 38.487 -0.038 0.000 0.986 56 N HN 0.520 nan 8.380 nan 0.000 0.428 57 A N -0.096 122.707 122.820 -0.028 0.000 2.603 57 A HA 0.356 4.674 4.320 -0.002 0.000 0.277 57 A C 1.394 178.976 177.584 -0.004 0.000 1.158 57 A CA -0.294 51.733 52.037 -0.017 0.000 0.962 57 A CB 0.204 19.203 19.000 -0.002 0.000 1.189 57 A HN 0.247 nan 8.150 nan 0.000 0.552 58 G N 0.383 109.176 108.800 -0.011 0.000 3.124 58 G HA2 0.391 4.350 3.960 -0.002 0.000 0.212 58 G HA3 0.391 4.350 3.960 -0.002 0.000 0.212 58 G C 0.740 175.632 174.900 -0.013 0.000 1.181 58 G CA 0.558 45.651 45.100 -0.012 0.000 0.803 58 G HN 0.827 nan 8.290 nan 0.000 0.529 59 A N 0.017 122.838 122.820 0.002 0.000 2.561 59 A HA 0.411 4.730 4.320 -0.002 0.000 0.234 59 A C 0.431 177.998 177.584 -0.028 0.000 1.055 59 A CA 0.437 52.493 52.037 0.031 0.000 0.756 59 A CB 0.284 19.320 19.000 0.061 0.000 0.986 59 A HN 0.460 nan 8.150 nan 0.000 0.505 60 Q N 1.334 121.076 119.800 -0.097 0.000 2.416 60 Q HA 0.471 4.810 4.340 -0.002 0.000 0.279 60 Q C -2.636 173.298 176.000 -0.111 0.000 1.101 60 Q CA -2.079 53.545 55.803 -0.299 0.000 0.830 60 Q CB 1.294 29.455 28.738 -0.963 0.000 1.402 60 Q HN 0.490 nan 8.270 nan 0.000 0.445 61 P HA 0.071 nan 4.420 nan 0.000 0.269 61 P C -0.841 176.219 177.300 -0.399 0.000 1.215 61 P CA 0.111 63.030 63.100 -0.302 0.000 0.780 61 P CB 0.461 31.938 31.700 -0.372 0.000 0.898 62 L N 2.748 123.730 121.223 -0.402 0.000 2.292 62 L HA 0.359 4.697 4.340 -0.002 0.000 0.284 62 L C -0.218 176.412 176.870 -0.400 0.000 1.065 62 L CA -0.479 54.205 54.840 -0.261 0.000 0.806 62 L CB 0.203 42.169 42.059 -0.156 0.000 1.175 62 L HN 0.355 nan 8.230 nan 0.000 0.431 63 Y N 1.322 121.614 120.300 -0.013 0.000 2.446 63 Y HA 0.307 4.856 4.550 -0.002 0.000 0.338 63 Y C 0.457 176.359 175.900 0.004 0.000 1.055 63 Y CA -1.305 56.786 58.100 -0.015 0.000 1.101 63 Y CB 1.096 39.549 38.460 -0.011 0.000 1.221 63 Y HN 0.612 nan 8.280 nan 0.000 0.460 64 N N 0.910 119.707 118.700 0.161 0.000 2.317 64 N HA 0.005 4.744 4.740 -0.002 0.000 0.245 64 N C 0.385 175.904 175.510 0.014 0.000 1.294 64 N CA -0.204 52.908 53.050 0.103 0.000 0.924 64 N CB 0.459 38.980 38.487 0.057 0.000 1.186 64 N HN 0.772 nan 8.380 nan 0.000 0.495 65 Q N -0.010 119.731 119.800 -0.099 0.000 2.029 65 Q HA -0.281 4.058 4.340 -0.002 0.000 0.209 65 Q C 1.501 177.446 176.000 -0.092 0.000 0.999 65 Q CA 2.245 57.966 55.803 -0.137 0.000 0.857 65 Q CB -0.539 28.057 28.738 -0.237 0.000 0.926 65 Q HN 0.703 nan 8.270 nan 0.000 0.415 66 Q N 0.314 120.049 119.800 -0.109 0.000 2.488 66 Q HA 0.006 4.345 4.340 -0.002 0.000 0.211 66 Q C 0.140 176.106 176.000 -0.057 0.000 0.967 66 Q CA 0.757 56.505 55.803 -0.092 0.000 0.926 66 Q CB 0.175 28.842 28.738 -0.119 0.000 0.992 66 Q HN 0.260 nan 8.270 nan 0.000 0.506 67 K N -1.173 119.215 120.400 -0.019 0.000 3.341 67 K HA -0.193 4.126 4.320 -0.002 0.000 0.305 67 K C 0.316 176.959 176.600 0.072 0.000 1.270 67 K CA 1.276 57.593 56.287 0.051 0.000 0.897 67 K CB -1.883 30.609 32.500 -0.014 0.000 1.264 67 K HN 0.546 nan 8.250 nan 0.000 0.468 68 T N -3.642 110.906 114.554 -0.009 0.000 3.069 68 T HA 0.136 4.484 4.350 -0.002 0.000 0.252 68 T C 0.283 175.075 174.700 0.153 0.000 1.053 68 T CA -0.082 62.032 62.100 0.023 0.000 0.964 68 T CB -0.152 68.678 68.868 -0.064 0.000 1.005 68 T HN 0.393 nan 8.240 nan 0.000 0.532 69 H N 0.437 119.495 119.070 -0.020 0.000 2.589 69 H HA 0.630 5.185 4.556 -0.002 0.000 0.351 69 H C -1.280 173.958 175.328 -0.151 0.000 1.074 69 H CA -1.246 54.737 56.048 -0.109 0.000 1.203 69 H CB 2.361 32.080 29.762 -0.071 0.000 1.558 69 H HN 0.057 nan 8.280 nan 0.000 0.522 70 V N 2.915 122.735 119.914 -0.156 0.000 2.656 70 V HA 0.485 4.604 4.120 -0.002 0.000 0.307 70 V C -0.721 175.216 176.094 -0.261 0.000 1.051 70 V CA -0.936 61.141 62.300 -0.372 0.000 0.893 70 V CB 1.995 33.416 31.823 -0.671 0.000 0.999 70 V HN 0.465 nan 8.190 nan 0.000 0.426 71 L N 2.873 123.921 121.223 -0.292 0.000 2.445 71 L HA 1.023 5.362 4.340 -0.002 0.000 0.262 71 L C -0.499 176.290 176.870 -0.134 0.000 0.974 71 L CA -0.397 54.341 54.840 -0.169 0.000 0.822 71 L CB 2.022 43.949 42.059 -0.220 0.000 1.339 71 L HN 1.029 nan 8.230 nan 0.000 0.409 72 A N 4.261 127.091 122.820 0.017 0.000 2.359 72 A HA 0.850 5.168 4.320 -0.002 0.000 0.303 72 A C -1.621 176.095 177.584 0.219 0.000 1.066 72 A CA -0.493 51.603 52.037 0.098 0.000 0.730 72 A CB 1.600 20.718 19.000 0.198 0.000 1.211 72 A HN 0.648 nan 8.150 nan 0.000 0.439 73 V N 2.268 122.320 119.914 0.231 0.000 2.789 73 V HA 0.485 4.604 4.120 -0.002 0.000 0.311 73 V C -0.160 176.121 176.094 0.311 0.000 1.073 73 V CA -0.866 61.591 62.300 0.262 0.000 0.921 73 V CB 2.134 34.040 31.823 0.139 0.000 1.009 73 V HN 0.942 nan 8.190 nan 0.000 0.426 74 N N 2.117 120.958 118.700 0.234 0.000 2.476 74 N HA 0.697 5.435 4.740 -0.002 0.000 0.257 74 N C -0.216 175.397 175.510 0.171 0.000 0.970 74 N CA 0.398 53.543 53.050 0.158 0.000 0.938 74 N CB 1.709 40.244 38.487 0.080 0.000 1.144 74 N HN 1.119 nan 8.380 nan 0.000 0.500 75 G N 1.873 110.750 108.800 0.129 0.000 2.356 75 G HA2 0.073 4.032 3.960 -0.002 0.000 0.288 75 G HA3 0.073 4.032 3.960 -0.002 0.000 0.288 75 G C -2.148 172.750 174.900 -0.003 0.000 1.302 75 G CA -0.656 44.512 45.100 0.113 0.000 0.887 75 G HN 0.434 nan 8.290 nan 0.000 0.521 76 E N -0.037 120.093 120.200 -0.115 0.000 2.278 76 E HA 0.409 4.758 4.350 -0.002 0.000 0.272 76 E C -0.963 175.292 176.600 -0.575 0.000 0.890 76 E CA -0.717 55.448 56.400 -0.392 0.000 0.770 76 E CB 2.234 31.600 29.700 -0.557 0.000 1.212 76 E HN 0.370 nan 8.360 nan 0.000 0.415 77 I N 3.774 124.082 120.570 -0.436 0.000 2.361 77 I HA 0.156 4.325 4.170 -0.002 0.000 0.282 77 I C 0.810 176.821 176.117 -0.177 0.000 1.075 77 I CA -0.488 60.642 61.300 -0.284 0.000 1.205 77 I CB -0.539 37.358 38.000 -0.171 0.000 1.406 77 I HN 0.569 nan 8.210 nan 0.000 0.481 78 Y N 2.694 123.019 120.300 0.043 0.000 2.403 78 Y HA -0.192 4.357 4.550 -0.002 0.000 0.291 78 Y C 2.071 178.012 175.900 0.067 0.000 1.143 78 Y CA 0.768 58.886 58.100 0.029 0.000 1.257 78 Y CB -0.158 38.272 38.460 -0.050 0.000 0.984 78 Y HN 0.499 nan 8.280 nan 0.000 0.550 79 N N -0.333 118.478 118.700 0.184 0.000 2.398 79 N HA -0.089 4.650 4.740 -0.002 0.000 0.188 79 N C 1.403 176.950 175.510 0.063 0.000 1.122 79 N CA 0.537 53.653 53.050 0.110 0.000 0.866 79 N CB -0.335 38.212 38.487 0.099 0.000 0.970 79 N HN 0.641 nan 8.380 nan 0.000 0.462 80 H N -0.345 118.707 119.070 -0.030 0.000 2.319 80 H HA -0.144 4.411 4.556 -0.002 0.000 0.297 80 H C 1.632 176.910 175.328 -0.083 0.000 1.097 80 H CA 1.906 57.911 56.048 -0.072 0.000 1.285 80 H CB -0.207 29.491 29.762 -0.107 0.000 1.368 80 H HN 0.067 nan 8.280 nan 0.000 0.495 81 Q N 1.210 120.584 119.800 -0.710 0.000 2.029 81 Q HA -0.198 4.140 4.340 -0.002 0.000 0.209 81 Q C 2.802 178.659 176.000 -0.238 0.000 0.999 81 Q CA 2.321 57.807 55.803 -0.528 0.000 0.857 81 Q CB -0.705 27.799 28.738 -0.390 0.000 0.926 81 Q HN 0.697 nan 8.270 nan 0.000 0.415 82 A N 0.093 122.831 122.820 -0.137 0.000 1.978 82 A HA -0.149 4.170 4.320 -0.002 0.000 0.220 82 A C 2.091 179.662 177.584 -0.021 0.000 1.170 82 A CA 1.330 53.330 52.037 -0.062 0.000 0.636 82 A CB -0.673 18.314 19.000 -0.022 0.000 0.810 82 A HN 0.338 nan 8.150 nan 0.000 0.448 83 L N -1.593 119.632 121.223 0.004 0.000 2.109 83 L HA -0.078 4.261 4.340 -0.002 0.000 0.207 83 L C 2.764 179.739 176.870 0.175 0.000 1.086 83 L CA 1.082 55.996 54.840 0.123 0.000 0.760 83 L CB -0.334 41.793 42.059 0.113 0.000 0.910 83 L HN 0.295 nan 8.230 nan 0.000 0.437 84 R N -0.264 120.225 120.500 -0.018 0.000 2.120 84 R HA -0.123 4.215 4.340 -0.002 0.000 0.234 84 R C 2.373 178.671 176.300 -0.003 0.000 1.123 84 R CA 1.265 57.270 56.100 -0.158 0.000 0.975 84 R CB -0.335 29.682 30.300 -0.472 0.000 0.866 84 R HN 0.358 nan 8.270 nan 0.000 0.446 85 A N 0.585 123.382 122.820 -0.039 0.000 1.929 85 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 85 A C 1.971 179.543 177.584 -0.019 0.000 1.176 85 A CA 1.409 53.428 52.037 -0.030 0.000 0.628 85 A CB -0.308 18.660 19.000 -0.053 0.000 0.816 85 A HN 0.407 nan 8.150 nan 0.000 0.444 86 E N -1.592 118.592 120.200 -0.027 0.000 2.072 86 E HA -0.161 4.188 4.350 -0.002 0.000 0.190 86 E C 1.107 177.536 176.600 -0.285 0.000 0.982 86 E CA 1.184 57.477 56.400 -0.179 0.000 0.803 86 E CB -0.182 29.383 29.700 -0.225 0.000 0.755 86 E HN 0.730 nan 8.360 nan 0.000 0.453 87 Y N -0.987 119.374 120.300 0.103 0.000 2.458 87 Y HA 0.323 4.871 4.550 -0.002 0.000 0.256 87 Y C 1.928 177.977 175.900 0.248 0.000 1.159 87 Y CA 0.128 58.315 58.100 0.145 0.000 1.261 87 Y CB 0.664 39.185 38.460 0.102 0.000 1.119 87 Y HN 0.141 nan 8.280 nan 0.000 0.524 88 G N 0.820 109.839 108.800 0.365 0.000 2.462 88 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.220 88 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.220 88 G C 1.021 176.030 174.900 0.181 0.000 1.121 88 G CA 1.494 46.797 45.100 0.339 0.000 0.758 88 G HN 0.544 nan 8.290 nan 0.000 0.559 89 D N 0.666 121.131 120.400 0.110 0.000 2.084 89 D HA -0.092 4.547 4.640 -0.002 0.000 0.196 89 D C 2.434 178.770 176.300 0.060 0.000 0.985 89 D CA 0.867 54.898 54.000 0.052 0.000 0.826 89 D CB -0.291 40.512 40.800 0.006 0.000 0.978 89 D HN 0.353 nan 8.370 nan 0.000 0.456 90 R N -1.432 119.130 120.500 0.102 0.000 2.100 90 R HA 0.103 4.442 4.340 -0.002 0.000 0.220 90 R C 0.052 176.422 176.300 0.118 0.000 1.091 90 R CA 0.421 56.586 56.100 0.109 0.000 0.986 90 R CB -0.171 30.219 30.300 0.151 0.000 0.888 90 R HN 0.279 nan 8.270 nan 0.000 0.444 91 Y N 1.419 121.713 120.300 -0.010 0.000 2.377 91 Y HA 0.211 4.760 4.550 -0.002 0.000 0.339 91 Y C -0.715 175.068 175.900 -0.194 0.000 1.011 91 Y CA -1.108 56.881 58.100 -0.185 0.000 1.093 91 Y CB 1.458 39.677 38.460 -0.402 0.000 1.201 91 Y HN -0.164 nan 8.280 nan 0.000 0.455 92 Q N 6.395 125.669 119.800 -0.877 0.000 2.377 92 Q HA 0.266 4.604 4.340 -0.002 0.000 0.249 92 Q C -1.563 173.927 176.000 -0.850 0.000 1.005 92 Q CA -0.524 54.919 55.803 -0.599 0.000 0.912 92 Q CB 0.311 28.815 28.738 -0.389 0.000 1.223 92 Q HN 0.682 nan 8.270 nan 0.000 0.459 93 F N 2.308 122.098 119.950 -0.266 0.000 2.484 93 F HA 0.050 4.576 4.527 -0.002 0.000 0.360 93 F C 1.377 177.144 175.800 -0.055 0.000 1.101 93 F CA 0.146 58.129 58.000 -0.027 0.000 1.251 93 F CB 1.048 40.125 39.000 0.128 0.000 1.132 93 F HN 0.533 nan 8.300 nan 0.000 0.570 94 Q N 0.909 120.793 119.800 0.141 0.000 2.352 94 Q HA 0.116 4.454 4.340 -0.002 0.000 0.212 94 Q C 0.558 176.619 176.000 0.102 0.000 0.888 94 Q CA 0.336 56.184 55.803 0.075 0.000 0.934 94 Q CB 0.561 29.327 28.738 0.047 0.000 1.093 94 Q HN 0.801 nan 8.270 nan 0.000 0.523 95 T N -4.687 109.962 114.554 0.158 0.000 2.838 95 T HA 0.595 4.944 4.350 -0.002 0.000 0.292 95 T C 0.683 175.443 174.700 0.100 0.000 1.113 95 T CA -0.301 61.860 62.100 0.102 0.000 1.008 95 T CB 1.526 70.439 68.868 0.074 0.000 1.259 95 T HN -0.038 nan 8.240 nan 0.000 0.520 96 G N 0.158 108.986 108.800 0.047 0.000 3.088 96 G HA2 0.261 4.220 3.960 -0.002 0.000 0.217 96 G HA3 0.261 4.220 3.960 -0.002 0.000 0.217 96 G C 0.575 175.464 174.900 -0.018 0.000 1.159 96 G CA 0.170 45.287 45.100 0.028 0.000 0.760 96 G HN 0.922 nan 8.290 nan 0.000 0.550 97 S N 1.357 117.037 115.700 -0.033 0.000 2.546 97 S HA 0.015 4.483 4.470 -0.002 0.000 0.290 97 S C 1.764 176.214 174.600 -0.251 0.000 1.290 97 S CA 0.261 58.391 58.200 -0.116 0.000 1.069 97 S CB 0.558 63.713 63.200 -0.075 0.000 0.846 97 S HN 0.485 nan 8.310 nan 0.000 0.495 98 D N 3.493 123.601 120.400 -0.486 0.000 2.263 98 D HA -0.110 4.528 4.640 -0.002 0.000 0.208 98 D C 1.679 177.768 176.300 -0.352 0.000 0.971 98 D CA 0.821 54.319 54.000 -0.836 0.000 0.867 98 D CB -0.711 39.595 40.800 -0.823 0.000 0.929 98 D HN 0.552 nan 8.370 nan 0.000 0.492 99 C N 0.866 120.027 119.300 -0.232 0.000 2.446 99 C HA -0.020 4.439 4.460 -0.002 0.000 0.279 99 C C 2.548 177.435 174.990 -0.171 0.000 1.366 99 C CA 0.269 59.176 59.018 -0.184 0.000 1.763 99 C CB -1.057 26.602 27.740 -0.135 0.000 1.929 99 C HN 0.430 nan 8.230 nan 0.000 0.509 100 E N 1.395 121.554 120.200 -0.068 0.000 2.267 100 E HA -0.197 4.152 4.350 -0.002 0.000 0.197 100 E C 2.016 178.597 176.600 -0.031 0.000 0.998 100 E CA 1.607 58.020 56.400 0.022 0.000 0.830 100 E CB 0.089 29.956 29.700 0.278 0.000 0.751 100 E HN 0.639 nan 8.360 nan 0.000 0.491 101 V N -1.123 118.807 119.914 0.026 0.000 2.490 101 V HA -0.243 3.875 4.120 -0.002 0.000 0.250 101 V C 2.109 177.910 176.094 -0.489 0.000 1.061 101 V CA 1.574 63.832 62.300 -0.070 0.000 1.064 101 V CB -0.635 31.189 31.823 0.002 0.000 0.670 101 V HN 0.241 nan 8.190 nan 0.000 0.461 102 I N -0.471 119.771 120.570 -0.546 0.000 2.264 102 I HA -0.183 3.986 4.170 -0.002 0.000 0.248 102 I C 2.516 178.111 176.117 -0.871 0.000 1.111 102 I CA 1.327 62.132 61.300 -0.825 0.000 1.382 102 I CB -0.385 37.116 38.000 -0.831 0.000 1.060 102 I HN 0.303 nan 8.210 nan 0.000 0.418 103 L N 0.611 121.419 121.223 -0.691 0.000 2.046 103 L HA -0.155 4.183 4.340 -0.002 0.000 0.208 103 L C 2.667 178.980 176.870 -0.928 0.000 1.077 103 L CA 2.130 56.578 54.840 -0.653 0.000 0.747 103 L CB -1.410 40.331 42.059 -0.529 0.000 0.896 103 L HN 0.221 nan 8.230 nan 0.000 0.432 104 A N -0.948 121.063 122.820 -1.349 0.000 1.873 104 A HA -0.162 4.156 4.320 -0.002 0.000 0.215 104 A C 2.319 179.308 177.584 -0.992 0.000 1.186 104 A CA 1.546 52.815 52.037 -1.281 0.000 0.616 104 A CB -0.688 17.691 19.000 -1.035 0.000 0.823 104 A HN 0.392 nan 8.150 nan 0.000 0.442 105 L N -2.098 118.444 121.223 -1.135 0.000 2.093 105 L HA -0.177 4.161 4.340 -0.002 0.000 0.208 105 L C 2.566 178.851 176.870 -0.974 0.000 1.085 105 L CA 1.657 55.769 54.840 -1.214 0.000 0.755 105 L CB -0.581 40.594 42.059 -1.473 0.000 0.904 105 L HN 0.610 nan 8.230 nan 0.000 0.435 106 Y N 0.651 120.290 120.300 -1.101 0.000 2.200 106 Y HA -0.305 4.244 4.550 -0.002 0.000 0.290 106 Y C 2.751 178.418 175.900 -0.389 0.000 1.137 106 Y CA 1.871 59.582 58.100 -0.648 0.000 1.163 106 Y CB -0.249 37.869 38.460 -0.569 0.000 0.988 106 Y HN 0.180 nan 8.280 nan 0.000 0.518 107 Q N -0.421 119.127 119.800 -0.420 0.000 2.291 107 Q HA -0.187 4.151 4.340 -0.002 0.000 0.206 107 Q C 1.336 177.170 176.000 -0.276 0.000 0.976 107 Q CA 1.664 57.319 55.803 -0.247 0.000 0.875 107 Q CB 0.116 28.824 28.738 -0.051 0.000 0.927 107 Q HN 0.415 nan 8.270 nan 0.000 0.450 108 E N -0.065 119.936 120.200 -0.330 0.000 2.244 108 E HA 0.078 4.427 4.350 -0.002 0.000 0.196 108 E C 1.022 177.504 176.600 -0.197 0.000 0.939 108 E CA 0.706 56.993 56.400 -0.188 0.000 0.884 108 E CB 0.466 30.130 29.700 -0.061 0.000 0.850 108 E HN 0.201 nan 8.360 nan 0.000 0.481 109 K N -0.069 120.166 120.400 -0.274 0.000 2.374 109 K HA 0.235 4.553 4.320 -0.002 0.000 0.202 109 K C 0.957 177.378 176.600 -0.298 0.000 1.040 109 K CA 0.428 56.597 56.287 -0.196 0.000 1.085 109 K CB 1.593 34.051 32.500 -0.070 0.000 0.873 109 K HN 0.147 nan 8.250 nan 0.000 0.539 110 G N 2.713 111.188 108.800 -0.542 0.000 2.622 110 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.307 110 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.307 110 G C -1.894 172.742 174.900 -0.440 0.000 1.226 110 G CA 0.330 44.944 45.100 -0.809 0.000 0.997 110 G HN 0.113 nan 8.290 nan 0.000 0.551 111 P HA 0.182 nan 4.420 nan 0.000 0.249 111 P C 0.594 177.418 177.300 -0.794 0.000 1.229 111 P CA 1.100 63.724 63.100 -0.794 0.000 0.788 111 P CB 0.029 31.015 31.700 -1.190 0.000 1.072 112 E N -0.212 119.702 120.200 -0.476 0.000 2.349 112 E HA 0.105 4.453 4.350 -0.002 0.000 0.201 112 E C 0.203 176.635 176.600 -0.280 0.000 1.087 112 E CA -0.191 55.973 56.400 -0.393 0.000 1.128 112 E CB -0.495 29.082 29.700 -0.204 0.000 1.188 112 E HN 0.387 nan 8.360 nan 0.000 0.445 113 F N -2.277 117.484 119.950 -0.315 0.000 2.653 113 F HA 0.340 4.866 4.527 -0.002 0.000 0.304 113 F C 0.962 176.604 175.800 -0.263 0.000 1.092 113 F CA -0.480 57.367 58.000 -0.255 0.000 1.279 113 F CB -0.141 38.681 39.000 -0.296 0.000 1.044 113 F HN -0.104 nan 8.300 nan 0.000 0.564 114 L N 0.865 121.602 121.223 -0.810 0.000 2.013 114 L HA -0.233 4.106 4.340 -0.002 0.000 0.212 114 L C 2.155 178.687 176.870 -0.564 0.000 1.073 114 L CA 1.963 56.291 54.840 -0.853 0.000 0.753 114 L CB -0.769 40.552 42.059 -1.230 0.000 0.890 114 L HN 0.165 nan 8.230 nan 0.000 0.432 115 D N -0.944 119.253 120.400 -0.338 0.000 2.348 115 D HA -0.130 4.508 4.640 -0.002 0.000 0.216 115 D C 1.510 177.842 176.300 0.053 0.000 0.970 115 D CA 0.510 54.504 54.000 -0.011 0.000 0.889 115 D CB -0.029 40.852 40.800 0.135 0.000 0.912 115 D HN 0.312 nan 8.370 nan 0.000 0.524 116 D N -0.531 119.886 120.400 0.029 0.000 2.234 116 D HA -0.012 4.626 4.640 -0.002 0.000 0.205 116 D C 0.599 176.943 176.300 0.075 0.000 0.962 116 D CA 0.253 54.298 54.000 0.075 0.000 0.855 116 D CB 0.255 41.115 40.800 0.099 0.000 0.951 116 D HN 0.276 nan 8.370 nan 0.000 0.500 117 L N 0.858 122.117 121.223 0.060 0.000 2.371 117 L HA 0.230 4.569 4.340 -0.002 0.000 0.272 117 L C 0.565 177.530 176.870 0.158 0.000 1.124 117 L CA -0.093 54.776 54.840 0.048 0.000 0.816 117 L CB 0.838 42.816 42.059 -0.134 0.000 1.129 117 L HN -0.197 nan 8.230 nan 0.000 0.448 118 Q N 2.555 122.446 119.800 0.151 0.000 2.464 118 Q HA 0.594 4.932 4.340 -0.002 0.000 0.256 118 Q C -0.593 175.575 176.000 0.279 0.000 1.020 118 Q CA -0.185 55.747 55.803 0.214 0.000 0.716 118 Q CB 1.404 30.251 28.738 0.182 0.000 1.230 118 Q HN 0.897 nan 8.270 nan 0.000 0.494 119 G N 2.299 111.335 108.800 0.394 0.000 2.356 119 G HA2 0.262 4.221 3.960 -0.002 0.000 0.281 119 G HA3 0.262 4.221 3.960 -0.002 0.000 0.281 119 G C -1.401 173.777 174.900 0.464 0.000 1.246 119 G CA -0.626 44.663 45.100 0.315 0.000 0.889 119 G HN 0.550 nan 8.290 nan 0.000 0.486 120 M N -0.420 119.352 119.600 0.287 0.000 2.383 120 M HA 0.927 5.405 4.480 -0.002 0.000 0.325 120 M C -0.826 175.644 176.300 0.284 0.000 1.092 120 M CA -0.830 54.595 55.300 0.208 0.000 0.961 120 M CB 1.857 34.558 32.600 0.168 0.000 1.672 120 M HN 1.170 nan 8.290 nan 0.000 0.438 121 F N -0.161 119.848 119.950 0.098 0.000 2.793 121 F HA 0.877 5.403 4.527 -0.002 0.000 0.316 121 F C -2.250 173.608 175.800 0.098 0.000 1.147 121 F CA -1.159 56.905 58.000 0.108 0.000 0.930 121 F CB 0.721 39.825 39.000 0.173 0.000 1.277 121 F HN 0.925 nan 8.300 nan 0.000 0.443 122 A N 2.277 125.289 122.820 0.319 0.000 2.375 122 A HA 0.861 5.179 4.320 -0.002 0.000 0.295 122 A C -1.720 176.019 177.584 0.258 0.000 1.066 122 A CA -0.617 51.503 52.037 0.138 0.000 0.722 122 A CB 0.842 19.853 19.000 0.018 0.000 1.206 122 A HN 1.554 nan 8.150 nan 0.000 0.435 123 F N 0.293 120.319 119.950 0.127 0.000 2.613 123 F HA 0.915 5.441 4.527 -0.002 0.000 0.310 123 F C -0.340 175.473 175.800 0.022 0.000 1.085 123 F CA -1.086 56.964 58.000 0.083 0.000 0.945 123 F CB 1.499 40.544 39.000 0.075 0.000 1.298 123 F HN 0.830 nan 8.300 nan 0.000 0.455 124 A N 3.448 126.450 122.820 0.304 0.000 2.371 124 A HA 0.837 5.155 4.320 -0.002 0.000 0.311 124 A C -2.076 175.699 177.584 0.318 0.000 1.068 124 A CA -0.829 51.355 52.037 0.245 0.000 0.744 124 A CB 1.684 20.834 19.000 0.249 0.000 1.239 124 A HN 1.218 nan 8.150 nan 0.000 0.435 125 L N 1.731 123.127 121.223 0.290 0.000 2.408 125 L HA 0.692 5.031 4.340 -0.002 0.000 0.268 125 L C -1.748 175.253 176.870 0.220 0.000 0.986 125 L CA -0.707 54.219 54.840 0.142 0.000 0.820 125 L CB 1.939 43.965 42.059 -0.054 0.000 1.303 125 L HN 0.799 nan 8.230 nan 0.000 0.411 126 Y N 3.805 124.116 120.300 0.017 0.000 2.335 126 Y HA 0.363 4.912 4.550 -0.002 0.000 0.338 126 Y C -0.751 175.126 175.900 -0.038 0.000 0.977 126 Y CA -0.566 57.590 58.100 0.093 0.000 1.114 126 Y CB 1.425 39.973 38.460 0.147 0.000 1.182 126 Y HN 0.580 nan 8.280 nan 0.000 0.463 127 D N 3.851 123.822 120.400 -0.716 0.000 2.467 127 D HA 0.076 4.715 4.640 -0.002 0.000 0.220 127 D C 0.749 176.601 176.300 -0.747 0.000 1.103 127 D CA 0.006 53.695 54.000 -0.518 0.000 0.886 127 D CB 1.162 41.843 40.800 -0.199 0.000 1.025 127 D HN 0.721 nan 8.370 nan 0.000 0.514 128 S N 3.038 118.417 115.700 -0.536 0.000 2.419 128 S HA -0.154 4.315 4.470 -0.002 0.000 0.233 128 S C 1.392 175.987 174.600 -0.010 0.000 1.016 128 S CA 0.547 58.623 58.200 -0.207 0.000 0.974 128 S CB 0.106 63.394 63.200 0.147 0.000 0.786 128 S HN 0.395 nan 8.310 nan 0.000 0.492 129 E N 2.036 122.254 120.200 0.030 0.000 2.008 129 E HA 0.021 4.370 4.350 -0.002 0.000 0.191 129 E C 2.010 178.651 176.600 0.070 0.000 0.986 129 E CA 1.130 57.574 56.400 0.073 0.000 0.807 129 E CB -0.429 29.330 29.700 0.098 0.000 0.766 129 E HN 0.515 nan 8.360 nan 0.000 0.450 130 K N 0.617 121.064 120.400 0.078 0.000 2.283 130 K HA -0.108 4.210 4.320 -0.002 0.000 0.202 130 K C -0.123 176.509 176.600 0.053 0.000 1.048 130 K CA 0.771 57.108 56.287 0.083 0.000 0.948 130 K CB 0.019 32.606 32.500 0.146 0.000 0.742 130 K HN 0.042 nan 8.250 nan 0.000 0.458 131 D N -1.113 119.299 120.400 0.021 0.000 2.760 131 D HA -0.182 4.457 4.640 -0.002 0.000 0.244 131 D C -1.288 175.085 176.300 0.121 0.000 1.123 131 D CA 0.878 54.945 54.000 0.112 0.000 0.719 131 D CB -1.168 39.741 40.800 0.181 0.000 1.045 131 D HN 0.251 nan 8.370 nan 0.000 0.426 132 A N 0.754 123.593 122.820 0.032 0.000 2.532 132 A HA 0.852 5.170 4.320 -0.002 0.000 0.290 132 A C -1.031 176.638 177.584 0.142 0.000 1.143 132 A CA -0.532 51.472 52.037 -0.054 0.000 0.728 132 A CB 1.401 20.275 19.000 -0.210 0.000 1.317 132 A HN 0.723 nan 8.150 nan 0.000 0.414 133 Y N -1.775 118.552 120.300 0.044 0.000 2.588 133 Y HA 0.831 5.380 4.550 -0.002 0.000 0.343 133 Y C -1.457 174.543 175.900 0.168 0.000 1.065 133 Y CA -1.711 56.432 58.100 0.073 0.000 1.038 133 Y CB 1.487 39.834 38.460 -0.189 0.000 1.297 133 Y HN 0.725 nan 8.280 nan 0.000 0.467 134 L N 3.241 124.676 121.223 0.354 0.000 2.439 134 L HA 0.709 5.048 4.340 -0.002 0.000 0.270 134 L C -1.854 175.152 176.870 0.226 0.000 0.972 134 L CA -0.712 54.375 54.840 0.413 0.000 0.836 134 L CB 1.598 43.922 42.059 0.442 0.000 1.255 134 L HN 0.770 nan 8.230 nan 0.000 0.404 135 I N 3.865 124.493 120.570 0.097 0.000 2.530 135 I HA 0.867 5.036 4.170 -0.002 0.000 0.297 135 I C 0.334 176.124 176.117 -0.545 0.000 1.011 135 I CA -0.273 60.834 61.300 -0.322 0.000 1.107 135 I CB 2.127 39.864 38.000 -0.439 0.000 1.285 135 I HN 0.734 nan 8.210 nan 0.000 0.436 136 G N 4.257 112.367 108.800 -1.151 0.000 2.718 136 G HA2 0.703 4.662 3.960 -0.002 0.000 0.295 136 G HA3 0.703 4.662 3.960 -0.002 0.000 0.295 136 G C -1.826 172.764 174.900 -0.517 0.000 1.421 136 G CA -0.655 43.979 45.100 -0.777 0.000 0.902 136 G HN 0.518 nan 8.290 nan 0.000 0.501 137 R N 0.263 120.762 120.500 -0.002 0.000 2.744 137 R HA 0.453 4.791 4.340 -0.002 0.000 0.279 137 R C -0.231 175.890 176.300 -0.299 0.000 0.977 137 R CA -0.671 55.353 56.100 -0.126 0.000 0.906 137 R CB 1.720 32.014 30.300 -0.009 0.000 1.197 137 R HN 0.789 nan 8.270 nan 0.000 0.463 138 D N 1.359 121.228 120.400 -0.886 0.000 2.319 138 D HA -0.152 4.487 4.640 -0.002 0.000 0.235 138 D C 1.388 177.500 176.300 -0.313 0.000 1.304 138 D CA 0.267 53.723 54.000 -0.907 0.000 0.894 138 D CB 0.378 40.676 40.800 -0.836 0.000 1.183 138 D HN 0.685 nan 8.370 nan 0.000 0.472 139 H N -0.045 118.862 119.070 -0.272 0.000 2.353 139 H HA -0.137 4.418 4.556 -0.002 0.000 0.298 139 H C 1.212 176.319 175.328 -0.368 0.000 1.103 139 H CA 1.309 57.053 56.048 -0.506 0.000 1.293 139 H CB -0.351 28.803 29.762 -1.013 0.000 1.372 139 H HN 0.393 nan 8.280 nan 0.000 0.501 140 L N 0.050 120.898 121.223 -0.625 0.000 3.122 140 L HA 0.318 4.656 4.340 -0.002 0.000 0.274 140 L C 0.939 177.688 176.870 -0.200 0.000 1.222 140 L CA 0.197 54.862 54.840 -0.292 0.000 1.028 140 L CB 0.811 42.736 42.059 -0.224 0.000 1.386 140 L HN 0.575 nan 8.230 nan 0.000 0.578 141 G N 0.781 109.424 108.800 -0.262 0.000 2.221 141 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.265 141 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.265 141 G C 0.825 175.657 174.900 -0.113 0.000 1.041 141 G CA 0.511 45.500 45.100 -0.184 0.000 0.807 141 G HN 0.392 nan 8.290 nan 0.000 0.502 142 I N -0.511 119.967 120.570 -0.153 0.000 2.208 142 I HA -0.057 4.112 4.170 -0.002 0.000 0.245 142 I C 1.369 177.468 176.117 -0.029 0.000 1.097 142 I CA 1.021 62.283 61.300 -0.063 0.000 1.363 142 I CB -0.188 37.788 38.000 -0.039 0.000 1.051 142 I HN 0.192 nan 8.210 nan 0.000 0.413 143 I N 2.648 123.178 120.570 -0.067 0.000 2.353 143 I HA 0.252 4.420 4.170 -0.002 0.000 0.293 143 I C -2.195 173.885 176.117 -0.063 0.000 0.992 143 I CA -2.228 59.054 61.300 -0.030 0.000 1.268 143 I CB 0.991 38.989 38.000 -0.003 0.000 1.387 143 I HN -0.190 nan 8.210 nan 0.000 0.478 144 P HA 0.343 nan 4.420 nan 0.000 0.275 144 P C -0.997 176.233 177.300 -0.116 0.000 1.228 144 P CA -0.403 62.639 63.100 -0.098 0.000 0.786 144 P CB 1.839 33.527 31.700 -0.019 0.000 0.927 145 L N 3.467 124.533 121.223 -0.261 0.000 2.549 145 L HA 0.502 4.841 4.340 -0.002 0.000 0.259 145 L C -1.754 174.927 176.870 -0.316 0.000 0.934 145 L CA -0.617 54.119 54.840 -0.173 0.000 0.865 145 L CB 1.547 43.544 42.059 -0.103 0.000 1.352 145 L HN 0.252 nan 8.230 nan 0.000 0.410 146 Y N 3.986 124.318 120.300 0.053 0.000 2.570 146 Y HA 0.831 5.380 4.550 -0.002 0.000 0.345 146 Y C 0.147 176.087 175.900 0.067 0.000 1.014 146 Y CA -0.731 57.405 58.100 0.060 0.000 1.063 146 Y CB 2.214 40.683 38.460 0.015 0.000 1.272 146 Y HN 0.657 nan 8.280 nan 0.000 0.477 147 M N 0.373 120.121 119.600 0.246 0.000 2.667 147 M HA 1.041 5.519 4.480 -0.002 0.000 0.286 147 M C -0.712 175.613 176.300 0.042 0.000 1.270 147 M CA -0.714 54.657 55.300 0.118 0.000 0.826 147 M CB 2.818 35.502 32.600 0.140 0.000 1.743 147 M HN 0.736 nan 8.290 nan 0.000 0.460 148 G N -0.000 108.733 108.800 -0.112 0.000 2.368 148 G HA2 0.558 4.517 3.960 -0.002 0.000 0.293 148 G HA3 0.558 4.517 3.960 -0.002 0.000 0.293 148 G C -2.654 172.068 174.900 -0.296 0.000 1.467 148 G CA -0.708 44.331 45.100 -0.102 0.000 0.804 148 G HN 0.722 nan 8.290 nan 0.000 0.535 149 Y N -0.232 120.125 120.300 0.095 0.000 2.562 149 Y HA 0.564 5.112 4.550 -0.003 0.000 0.343 149 Y C 0.264 176.211 175.900 0.079 0.000 1.025 149 Y CA -0.657 57.524 58.100 0.135 0.000 1.082 149 Y CB 2.019 40.538 38.460 0.099 0.000 1.264 149 Y HN 0.476 nan 8.280 nan 0.000 0.478 150 D N 0.691 121.296 120.400 0.342 0.000 2.377 150 D HA 0.036 4.675 4.640 -0.002 0.000 0.245 150 D C 0.826 177.193 176.300 0.112 0.000 1.196 150 D CA -0.039 54.102 54.000 0.236 0.000 0.962 150 D CB 0.860 41.896 40.800 0.392 0.000 1.127 150 D HN 0.770 nan 8.370 nan 0.000 0.471 151 E N -0.193 119.973 120.200 -0.057 0.000 2.482 151 E HA -0.123 4.226 4.350 -0.002 0.000 0.196 151 E C 0.754 177.240 176.600 -0.190 0.000 1.047 151 E CA 0.981 57.289 56.400 -0.154 0.000 0.869 151 E CB -0.064 29.492 29.700 -0.241 0.000 0.836 151 E HN 0.433 nan 8.360 nan 0.000 0.520 152 H N -0.162 118.967 119.070 0.099 0.000 2.592 152 H HA 0.224 4.781 4.556 0.001 0.000 0.265 152 H C 1.416 176.811 175.328 0.111 0.000 0.955 152 H CA 0.683 56.786 56.048 0.092 0.000 1.175 152 H CB 1.306 31.122 29.762 0.091 0.000 1.433 152 H HN 0.443 nan 8.280 nan 0.000 0.537 153 G N 1.347 110.299 108.800 0.254 0.000 2.175 153 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.244 153 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.244 153 G C 0.169 175.279 174.900 0.351 0.000 0.982 153 G CA -0.160 45.091 45.100 0.252 0.000 0.641 153 G HN 0.392 nan 8.290 nan 0.000 0.527 154 Q N -0.224 119.776 119.800 0.332 0.000 2.352 154 Q HA 0.509 4.847 4.340 -0.002 0.000 0.260 154 Q C 0.208 176.345 176.000 0.228 0.000 0.976 154 Q CA -0.277 55.656 55.803 0.218 0.000 0.881 154 Q CB 1.609 30.426 28.738 0.132 0.000 1.235 154 Q HN 0.520 nan 8.270 nan 0.000 0.419 155 L N 2.817 124.048 121.223 0.013 0.000 2.292 155 L HA 0.386 4.725 4.340 -0.002 0.000 0.284 155 L C -1.653 175.048 176.870 -0.282 0.000 1.065 155 L CA -0.035 54.712 54.840 -0.156 0.000 0.806 155 L CB 0.348 42.341 42.059 -0.110 0.000 1.175 155 L HN 0.411 nan 8.230 nan 0.000 0.431 156 Y N 3.313 123.438 120.300 -0.292 0.000 2.570 156 Y HA 0.805 5.354 4.550 -0.002 0.000 0.345 156 Y C -0.444 175.309 175.900 -0.245 0.000 1.014 156 Y CA -0.904 57.004 58.100 -0.319 0.000 1.063 156 Y CB 2.342 40.632 38.460 -0.284 0.000 1.272 156 Y HN 0.427 nan 8.280 nan 0.000 0.477 157 V N 1.076 120.913 119.914 -0.129 0.000 2.932 157 V HA 0.937 5.055 4.120 -0.002 0.000 0.307 157 V C -1.271 174.782 176.094 -0.068 0.000 1.147 157 V CA -0.568 61.701 62.300 -0.052 0.000 0.951 157 V CB 1.992 33.805 31.823 -0.016 0.000 1.031 157 V HN 0.957 nan 8.190 nan 0.000 0.426 158 A N 2.918 125.795 122.820 0.096 0.000 2.599 158 A HA 0.634 4.953 4.320 -0.002 0.000 0.294 158 A C 0.529 178.248 177.584 0.224 0.000 1.055 158 A CA 0.294 52.451 52.037 0.200 0.000 0.683 158 A CB 1.373 20.603 19.000 0.384 0.000 1.278 158 A HN 0.690 nan 8.150 nan 0.000 0.412 159 S N 0.001 115.810 115.700 0.181 0.000 2.359 159 S HA -0.072 4.396 4.470 -0.002 0.000 0.224 159 S C 0.621 175.391 174.600 0.284 0.000 1.035 159 S CA 1.857 60.154 58.200 0.162 0.000 1.018 159 S CB -0.155 63.092 63.200 0.080 0.000 0.876 159 S HN 0.680 nan 8.310 nan 0.000 0.448 160 E N -0.015 120.302 120.200 0.196 0.000 2.212 160 E HA 0.282 4.631 4.350 -0.002 0.000 0.268 160 E C 0.667 177.117 176.600 -0.250 0.000 0.902 160 E CA -0.324 56.107 56.400 0.052 0.000 0.779 160 E CB 1.494 31.189 29.700 -0.008 0.000 1.172 160 E HN 0.302 nan 8.360 nan 0.000 0.409 161 M N 1.351 120.460 119.600 -0.818 0.000 2.374 161 M HA -0.053 4.425 4.480 -0.002 0.000 0.264 161 M C 1.857 177.955 176.300 -0.337 0.000 1.067 161 M CA 1.347 56.176 55.300 -0.786 0.000 1.103 161 M CB -0.274 31.639 32.600 -1.146 0.000 1.402 161 M HN 0.329 nan 8.290 nan 0.000 0.444 162 K N 1.507 121.768 120.400 -0.231 0.000 2.127 162 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 162 K C 1.834 178.426 176.600 -0.013 0.000 1.047 162 K CA 1.880 58.174 56.287 0.012 0.000 0.927 162 K CB -0.212 32.205 32.500 -0.138 0.000 0.716 162 K HN 0.524 nan 8.250 nan 0.000 0.450 163 A N 0.050 122.843 122.820 -0.045 0.000 2.132 163 A HA 0.063 4.381 4.320 -0.002 0.000 0.213 163 A C 1.726 179.332 177.584 0.038 0.000 1.154 163 A CA 0.353 52.372 52.037 -0.030 0.000 0.753 163 A CB 0.029 19.015 19.000 -0.023 0.000 0.826 163 A HN 0.241 nan 8.150 nan 0.000 0.469 164 L N -1.024 120.208 121.223 0.015 0.000 2.253 164 L HA 0.060 4.399 4.340 -0.002 0.000 0.205 164 L C 2.409 179.226 176.870 -0.089 0.000 1.078 164 L CA 1.074 55.900 54.840 -0.024 0.000 0.805 164 L CB -0.697 41.335 42.059 -0.046 0.000 0.963 164 L HN 0.155 nan 8.230 nan 0.000 0.459 165 V N 1.041 120.916 119.914 -0.066 0.000 2.453 165 V HA -0.203 3.915 4.120 -0.002 0.000 0.252 165 V C -0.443 175.624 176.094 -0.046 0.000 1.068 165 V CA 1.803 64.079 62.300 -0.039 0.000 1.070 165 V CB -1.501 30.344 31.823 0.037 0.000 0.664 165 V HN 0.344 nan 8.190 nan 0.000 0.461 166 P HA 0.009 nan 4.420 nan 0.000 0.236 166 P C 1.159 178.413 177.300 -0.077 0.000 1.177 166 P CA 1.185 64.252 63.100 -0.056 0.000 0.773 166 P CB 0.073 31.742 31.700 -0.051 0.000 0.878 167 V N -6.295 113.540 119.914 -0.133 0.000 3.426 167 V HA 0.256 4.375 4.120 -0.002 0.000 0.271 167 V C 0.695 176.653 176.094 -0.227 0.000 1.530 167 V CA -0.277 61.921 62.300 -0.171 0.000 1.021 167 V CB -0.715 30.971 31.823 -0.229 0.000 0.824 167 V HN -0.131 nan 8.190 nan 0.000 0.432 168 C N 1.923 121.081 119.300 -0.236 0.000 2.459 168 C HA 0.561 5.020 4.460 -0.002 0.000 0.374 168 C C 1.942 176.892 174.990 -0.067 0.000 1.241 168 C CA -0.399 58.515 59.018 -0.175 0.000 2.352 168 C CB 1.294 28.936 27.740 -0.164 0.000 2.490 168 C HN 0.431 nan 8.230 nan 0.000 0.583 169 R N 0.740 121.232 120.500 -0.013 0.000 2.090 169 R HA 0.071 4.410 4.340 -0.002 0.000 0.219 169 R C 0.841 177.154 176.300 0.021 0.000 1.100 169 R CA 0.919 57.021 56.100 0.003 0.000 0.991 169 R CB -0.625 29.680 30.300 0.008 0.000 0.893 169 R HN 0.905 nan 8.270 nan 0.000 0.443 170 T N -1.419 113.172 114.554 0.062 0.000 2.893 170 T HA 0.743 5.092 4.350 -0.002 0.000 0.291 170 T C -0.060 174.689 174.700 0.080 0.000 1.028 170 T CA -0.674 61.470 62.100 0.073 0.000 0.995 170 T CB 2.188 71.117 68.868 0.101 0.000 1.051 170 T HN -0.103 nan 8.240 nan 0.000 0.470 171 I N 1.156 121.760 120.570 0.057 0.000 2.969 171 I HA 0.707 4.875 4.170 -0.002 0.000 0.307 171 I C -0.973 175.194 176.117 0.083 0.000 1.149 171 I CA -0.825 60.508 61.300 0.055 0.000 1.008 171 I CB 2.530 40.529 38.000 -0.003 0.000 1.232 171 I HN 1.013 nan 8.210 nan 0.000 0.435 172 K N 2.661 123.138 120.400 0.129 0.000 2.625 172 K HA 0.429 4.748 4.320 -0.002 0.000 0.284 172 K C -1.547 175.168 176.600 0.191 0.000 0.984 172 K CA -0.935 55.432 56.287 0.134 0.000 0.865 172 K CB 1.436 33.980 32.500 0.072 0.000 1.468 172 K HN 0.393 nan 8.250 nan 0.000 0.407 173 E N 1.216 121.480 120.200 0.106 0.000 2.384 173 E HA 0.061 4.410 4.350 -0.002 0.000 0.266 173 E C -1.058 175.491 176.600 -0.084 0.000 1.012 173 E CA -0.335 56.023 56.400 -0.071 0.000 0.901 173 E CB 0.459 30.072 29.700 -0.146 0.000 0.967 173 E HN 0.390 nan 8.360 nan 0.000 0.435 174 F N 6.103 125.925 119.950 -0.213 0.000 2.472 174 F HA 0.211 4.736 4.527 -0.003 0.000 0.364 174 F C -1.980 173.681 175.800 -0.231 0.000 1.090 174 F CA -2.518 55.383 58.000 -0.166 0.000 1.188 174 F CB 0.561 39.478 39.000 -0.138 0.000 1.105 174 F HN 0.248 nan 8.300 nan 0.000 0.536 175 P HA -0.009 nan 4.420 nan 0.000 0.258 175 P C -0.720 176.360 177.300 -0.365 0.000 1.172 175 P CA 0.172 62.944 63.100 -0.547 0.000 0.762 175 P CB 0.029 31.365 31.700 -0.606 0.000 0.764 176 A N 4.157 126.717 122.820 -0.433 0.000 2.555 176 A HA 0.380 4.699 4.320 -0.002 0.000 0.233 176 A C 1.536 178.944 177.584 -0.294 0.000 1.060 176 A CA 0.536 52.353 52.037 -0.366 0.000 0.759 176 A CB -1.014 17.695 19.000 -0.486 0.000 0.995 176 A HN 0.878 nan 8.150 nan 0.000 0.506 177 G N 1.258 109.880 108.800 -0.298 0.000 2.341 177 G HA2 -0.064 3.894 3.960 -0.002 0.000 0.292 177 G HA3 -0.064 3.894 3.960 -0.002 0.000 0.292 177 G C 0.269 174.744 174.900 -0.709 0.000 1.021 177 G CA 0.688 45.466 45.100 -0.537 0.000 0.905 177 G HN 1.274 nan 8.290 nan 0.000 0.508 178 S N -1.509 114.032 115.700 -0.265 0.000 2.697 178 S HA 0.880 5.349 4.470 -0.002 0.000 0.289 178 S C -0.714 174.177 174.600 0.485 0.000 1.149 178 S CA -0.261 57.922 58.200 -0.029 0.000 0.850 178 S CB 2.050 65.125 63.200 -0.209 0.000 1.151 178 S HN 1.244 nan 8.310 nan 0.000 0.491 179 Y N -0.270 120.264 120.300 0.390 0.000 2.562 179 Y HA 0.854 5.403 4.550 -0.002 0.000 0.345 179 Y C -1.726 174.426 175.900 0.420 0.000 1.045 179 Y CA -1.426 56.916 58.100 0.403 0.000 1.028 179 Y CB 0.909 39.507 38.460 0.230 0.000 1.297 179 Y HN 0.487 nan 8.280 nan 0.000 0.463 180 L N 4.889 126.427 121.223 0.524 0.000 2.377 180 L HA 0.394 4.733 4.340 -0.002 0.000 0.270 180 L C -1.623 175.526 176.870 0.464 0.000 0.991 180 L CA -1.064 54.006 54.840 0.383 0.000 0.851 180 L CB 0.932 43.258 42.059 0.446 0.000 1.218 180 L HN 0.899 nan 8.230 nan 0.000 0.420 181 W N 5.277 126.717 121.300 0.234 0.000 2.316 181 W HA 0.231 4.890 4.660 -0.001 0.000 0.308 181 W C 0.937 177.383 176.519 -0.123 0.000 1.106 181 W CA -0.191 57.234 57.345 0.133 0.000 1.262 181 W CB 1.922 31.568 29.460 0.309 0.000 1.233 181 W HN 0.905 nan 8.180 nan 0.000 0.447 182 S N 3.055 118.213 115.700 -0.904 0.000 2.423 182 S HA -0.333 4.136 4.470 -0.002 0.000 0.238 182 S C 1.157 175.120 174.600 -1.061 0.000 1.028 182 S CA 1.651 59.084 58.200 -1.278 0.000 1.000 182 S CB -0.143 61.886 63.200 -1.951 0.000 0.797 182 S HN 0.804 nan 8.310 nan 0.000 0.487 183 Q N -0.030 118.756 119.800 -1.690 0.000 2.451 183 Q HA 0.081 4.419 4.340 -0.002 0.000 0.206 183 Q C 1.546 177.290 176.000 -0.426 0.000 0.947 183 Q CA 0.784 56.007 55.803 -0.966 0.000 0.937 183 Q CB 0.018 28.299 28.738 -0.761 0.000 1.025 183 Q HN 0.641 nan 8.270 nan 0.000 0.511 184 D N -0.783 119.435 120.400 -0.304 0.000 2.269 184 D HA -0.024 4.615 4.640 -0.002 0.000 0.220 184 D C 1.338 177.607 176.300 -0.051 0.000 0.962 184 D CA 1.381 55.375 54.000 -0.009 0.000 0.884 184 D CB 0.474 41.388 40.800 0.189 0.000 1.023 184 D HN 0.298 nan 8.370 nan 0.000 0.484 185 G N 0.804 109.551 108.800 -0.088 0.000 2.199 185 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.254 185 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.254 185 G C 0.224 175.124 174.900 0.001 0.000 0.982 185 G CA 0.359 45.431 45.100 -0.047 0.000 0.632 185 G HN 0.376 nan 8.290 nan 0.000 0.529 186 E N 0.029 120.228 120.200 -0.002 0.000 2.207 186 E HA 0.540 4.889 4.350 -0.002 0.000 0.270 186 E C 0.349 176.913 176.600 -0.059 0.000 0.927 186 E CA -0.861 55.527 56.400 -0.021 0.000 0.799 186 E CB 1.683 31.367 29.700 -0.027 0.000 1.172 186 E HN 0.324 nan 8.360 nan 0.000 0.404 187 I N 3.269 123.778 120.570 -0.102 0.000 2.452 187 I HA 0.108 4.277 4.170 -0.002 0.000 0.287 187 I C 0.568 176.524 176.117 -0.268 0.000 1.079 187 I CA -0.079 61.100 61.300 -0.200 0.000 1.387 187 I CB 0.180 38.014 38.000 -0.275 0.000 1.404 187 I HN 0.068 nan 8.210 nan 0.000 0.522 188 R N 4.151 124.372 120.500 -0.465 0.000 2.589 188 R HA 0.394 4.733 4.340 -0.002 0.000 0.293 188 R C -0.350 175.766 176.300 -0.307 0.000 0.963 188 R CA -0.676 55.179 56.100 -0.408 0.000 0.905 188 R CB 2.026 31.989 30.300 -0.563 0.000 1.144 188 R HN 0.619 nan 8.270 nan 0.000 0.459 189 S N 1.413 117.039 115.700 -0.123 0.000 2.562 189 S HA 0.222 4.690 4.470 -0.002 0.000 0.275 189 S C 0.321 174.996 174.600 0.124 0.000 1.281 189 S CA -0.442 57.720 58.200 -0.064 0.000 1.045 189 S CB 0.465 63.644 63.200 -0.037 0.000 0.962 189 S HN 0.640 nan 8.310 nan 0.000 0.503 190 Y N 2.953 123.394 120.300 0.235 0.000 2.423 190 Y HA 0.439 4.988 4.550 -0.002 0.000 0.257 190 Y C -0.312 175.760 175.900 0.287 0.000 1.087 190 Y CA -0.924 57.339 58.100 0.272 0.000 1.258 190 Y CB -0.417 38.238 38.460 0.325 0.000 1.237 190 Y HN 0.641 nan 8.280 nan 0.000 0.517 191 Y N 2.847 123.198 120.300 0.084 0.000 2.367 191 Y HA 0.579 5.127 4.550 -0.003 0.000 0.342 191 Y C -1.131 174.838 175.900 0.114 0.000 0.979 191 Y CA -1.519 56.682 58.100 0.170 0.000 1.161 191 Y CB 0.177 38.697 38.460 0.099 0.000 1.155 191 Y HN 0.325 nan 8.280 nan 0.000 0.503 192 H N 4.863 123.670 119.070 -0.439 0.000 2.894 192 H HA 0.698 5.253 4.556 -0.003 0.000 0.367 192 H C -1.364 173.193 175.328 -1.284 0.000 1.144 192 H CA -0.902 54.581 56.048 -0.942 0.000 1.180 192 H CB 1.025 30.505 29.762 -0.469 0.000 1.758 192 H HN 0.610 nan 8.280 nan 0.000 0.541 193 R N 2.739 121.864 120.500 -2.292 0.000 2.584 193 R HA 0.108 4.447 4.340 -0.002 0.000 0.276 193 R C 0.011 175.466 176.300 -1.409 0.000 1.046 193 R CA -0.508 54.632 56.100 -1.600 0.000 0.906 193 R CB 1.454 30.840 30.300 -1.523 0.000 1.215 193 R HN 0.952 nan 8.270 nan 0.000 0.449 194 D N 2.819 122.876 120.400 -0.572 0.000 2.200 194 D HA -0.258 4.381 4.640 -0.002 0.000 0.192 194 D C 1.389 177.650 176.300 -0.065 0.000 1.008 194 D CA 1.664 55.542 54.000 -0.202 0.000 0.872 194 D CB -0.372 40.404 40.800 -0.039 0.000 0.923 194 D HN 0.801 nan 8.370 nan 0.000 0.447 195 W N -0.391 120.955 121.300 0.076 0.000 2.747 195 W HA -0.015 4.644 4.660 -0.002 0.000 0.244 195 W C 0.676 177.485 176.519 0.484 0.000 1.270 195 W CA -0.439 57.073 57.345 0.278 0.000 1.333 195 W CB -1.031 28.583 29.460 0.257 0.000 1.139 195 W HN -0.208 nan 8.180 nan 0.000 0.662 196 F N 2.350 122.167 119.950 -0.220 0.000 2.293 196 F HA -0.061 4.465 4.527 -0.002 0.000 0.300 196 F C 0.756 176.612 175.800 0.093 0.000 1.086 196 F CA 0.371 58.246 58.000 -0.208 0.000 1.375 196 F CB -0.776 37.867 39.000 -0.596 0.000 1.045 196 F HN -0.091 nan 8.300 nan 0.000 0.516 197 D N -1.025 119.591 120.400 0.359 0.000 2.440 197 D HA 0.014 4.652 4.640 -0.002 0.000 0.239 197 D C 0.778 177.286 176.300 0.346 0.000 1.084 197 D CA -0.496 53.696 54.000 0.320 0.000 0.843 197 D CB 1.230 42.156 40.800 0.209 0.000 1.097 197 D HN -0.032 nan 8.370 nan 0.000 0.531 198 Y N 3.222 123.695 120.300 0.287 0.000 2.062 198 Y HA -0.346 4.203 4.550 -0.002 0.000 0.273 198 Y C 1.484 177.389 175.900 0.009 0.000 1.206 198 Y CA 1.950 60.114 58.100 0.106 0.000 1.125 198 Y CB -0.325 38.236 38.460 0.168 0.000 0.951 198 Y HN 0.291 nan 8.280 nan 0.000 0.501 199 D N -0.287 120.054 120.400 -0.099 0.000 2.315 199 D HA -0.134 4.504 4.640 -0.002 0.000 0.211 199 D C 1.715 177.913 176.300 -0.170 0.000 0.977 199 D CA 1.258 55.111 54.000 -0.246 0.000 0.894 199 D CB -0.393 40.351 40.800 -0.094 0.000 0.910 199 D HN 0.493 nan 8.370 nan 0.000 0.490 200 A N -0.789 121.990 122.820 -0.069 0.000 2.308 200 A HA 0.231 4.549 4.320 -0.002 0.000 0.217 200 A C 1.762 179.322 177.584 -0.039 0.000 1.216 200 A CA -0.011 52.007 52.037 -0.032 0.000 0.864 200 A CB 0.674 19.693 19.000 0.031 0.000 0.902 200 A HN 0.140 nan 8.150 nan 0.000 0.499 201 V N -0.139 119.705 119.914 -0.116 0.000 3.539 201 V HA -0.044 4.075 4.120 -0.002 0.000 0.262 201 V C 2.269 178.276 176.094 -0.145 0.000 1.381 201 V CA 0.887 63.123 62.300 -0.106 0.000 1.060 201 V CB 0.413 32.133 31.823 -0.172 0.000 0.842 201 V HN 0.703 nan 8.190 nan 0.000 0.445 202 K N 1.193 121.376 120.400 -0.361 0.000 2.097 202 K HA -0.283 4.036 4.320 -0.002 0.000 0.214 202 K C 0.615 177.143 176.600 -0.121 0.000 1.052 202 K CA 2.600 58.660 56.287 -0.378 0.000 0.932 202 K CB -0.526 31.502 32.500 -0.787 0.000 0.716 202 K HN 0.470 nan 8.250 nan 0.000 0.455 203 D N 1.084 121.421 120.400 -0.105 0.000 2.491 203 D HA 0.106 4.744 4.640 -0.002 0.000 0.228 203 D C -0.374 175.913 176.300 -0.022 0.000 1.183 203 D CA -0.277 53.695 54.000 -0.047 0.000 0.827 203 D CB -0.170 40.603 40.800 -0.044 0.000 0.989 203 D HN 0.219 nan 8.370 nan 0.000 0.494 204 N N 0.237 118.926 118.700 -0.018 0.000 2.444 204 N HA 0.121 4.860 4.740 -0.002 0.000 0.255 204 N C -0.192 175.326 175.510 0.013 0.000 1.255 204 N CA -0.098 52.952 53.050 -0.000 0.000 0.933 204 N CB 1.202 39.692 38.487 0.005 0.000 1.143 204 N HN -0.179 nan 8.380 nan 0.000 0.453 205 V N 0.681 120.605 119.914 0.015 0.000 2.427 205 V HA 0.352 4.471 4.120 -0.002 0.000 0.286 205 V C 0.249 176.359 176.094 0.026 0.000 1.034 205 V CA -0.587 61.725 62.300 0.020 0.000 0.893 205 V CB 1.391 33.224 31.823 0.018 0.000 0.982 205 V HN 0.615 nan 8.190 nan 0.000 0.452 206 T N 3.216 117.790 114.554 0.032 0.000 2.875 206 T HA 0.361 4.710 4.350 -0.002 0.000 0.284 206 T C -0.528 174.196 174.700 0.039 0.000 0.995 206 T CA -0.240 61.885 62.100 0.040 0.000 1.060 206 T CB 1.148 70.048 68.868 0.054 0.000 0.967 206 T HN 0.765 nan 8.240 nan 0.000 0.476 207 D N 1.665 122.090 120.400 0.041 0.000 2.375 207 D HA 0.269 4.908 4.640 -0.002 0.000 0.259 207 D C 0.859 177.184 176.300 0.043 0.000 1.235 207 D CA -0.603 53.419 54.000 0.037 0.000 0.924 207 D CB 0.813 41.632 40.800 0.031 0.000 1.143 207 D HN 0.318 nan 8.370 nan 0.000 0.529 208 K N 1.610 122.035 120.400 0.043 0.000 2.127 208 K HA -0.242 4.077 4.320 -0.002 0.000 0.208 208 K C 1.508 178.114 176.600 0.010 0.000 1.047 208 K CA 1.593 57.902 56.287 0.036 0.000 0.927 208 K CB 0.090 32.609 32.500 0.031 0.000 0.716 208 K HN 0.307 nan 8.250 nan 0.000 0.450 209 N N 0.566 119.272 118.700 0.010 0.000 2.135 209 N HA -0.172 4.566 4.740 -0.002 0.000 0.186 209 N C 1.822 177.345 175.510 0.021 0.000 1.027 209 N CA 1.076 54.127 53.050 0.002 0.000 0.849 209 N CB 0.100 38.590 38.487 0.005 0.000 1.002 209 N HN 0.203 nan 8.380 nan 0.000 0.425 210 E N 0.034 120.254 120.200 0.034 0.000 2.118 210 E HA -0.227 4.121 4.350 -0.002 0.000 0.195 210 E C 1.933 178.577 176.600 0.073 0.000 0.992 210 E CA 0.834 57.262 56.400 0.047 0.000 0.804 210 E CB -0.094 29.630 29.700 0.040 0.000 0.741 210 E HN 0.336 nan 8.360 nan 0.000 0.458 211 L N 1.671 122.943 121.223 0.082 0.000 2.017 211 L HA -0.175 4.163 4.340 -0.002 0.000 0.208 211 L C 2.707 179.713 176.870 0.228 0.000 1.073 211 L CA 1.920 56.849 54.840 0.148 0.000 0.745 211 L CB -0.501 41.653 42.059 0.159 0.000 0.894 211 L HN 0.060 nan 8.230 nan 0.000 0.432 212 R N -0.858 119.698 120.500 0.093 0.000 2.120 212 R HA -0.235 4.103 4.340 -0.002 0.000 0.234 212 R C 2.216 178.584 176.300 0.113 0.000 1.123 212 R CA 1.837 57.926 56.100 -0.018 0.000 0.975 212 R CB -0.264 29.797 30.300 -0.400 0.000 0.866 212 R HN 0.463 nan 8.270 nan 0.000 0.446 213 Q N 0.433 120.290 119.800 0.094 0.000 2.083 213 Q HA 0.001 4.340 4.340 -0.002 0.000 0.198 213 Q C 1.959 178.022 176.000 0.104 0.000 0.969 213 Q CA 1.996 57.852 55.803 0.089 0.000 0.838 213 Q CB -0.261 28.515 28.738 0.064 0.000 0.900 213 Q HN 0.422 nan 8.270 nan 0.000 0.436 214 A N 0.476 123.396 122.820 0.166 0.000 1.859 214 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 214 A C 2.021 179.752 177.584 0.245 0.000 1.198 214 A CA 1.812 53.988 52.037 0.233 0.000 0.629 214 A CB -1.211 17.971 19.000 0.302 0.000 0.830 214 A HN 0.488 nan 8.150 nan 0.000 0.446 215 L N -0.175 121.232 121.223 0.306 0.000 2.187 215 L HA -0.157 4.181 4.340 -0.002 0.000 0.213 215 L C 2.122 178.842 176.870 -0.250 0.000 1.100 215 L CA 2.325 57.033 54.840 -0.219 0.000 0.765 215 L CB -0.485 41.349 42.059 -0.376 0.000 0.904 215 L HN 0.554 nan 8.230 nan 0.000 0.437 216 E N -0.864 119.304 120.200 -0.054 0.000 2.072 216 E HA -0.180 4.169 4.350 -0.002 0.000 0.190 216 E C 1.658 178.095 176.600 -0.273 0.000 0.982 216 E CA 1.117 57.426 56.400 -0.151 0.000 0.803 216 E CB 0.013 29.688 29.700 -0.042 0.000 0.755 216 E HN 0.520 nan 8.360 nan 0.000 0.453 217 D N -0.085 120.223 120.400 -0.153 0.000 2.117 217 D HA -0.120 4.519 4.640 -0.002 0.000 0.198 217 D C 1.948 178.168 176.300 -0.134 0.000 0.982 217 D CA 0.751 54.675 54.000 -0.127 0.000 0.828 217 D CB -0.390 40.392 40.800 -0.029 0.000 0.967 217 D HN -0.055 nan 8.370 nan 0.000 0.464 218 S N -0.159 115.444 115.700 -0.162 0.000 2.365 218 S HA -0.161 4.308 4.470 -0.002 0.000 0.221 218 S C 2.190 176.571 174.600 -0.365 0.000 1.037 218 S CA 1.443 59.492 58.200 -0.252 0.000 1.060 218 S CB -0.503 62.447 63.200 -0.417 0.000 0.974 218 S HN 0.054 nan 8.310 nan 0.000 0.427 219 V N 1.796 121.432 119.914 -0.464 0.000 2.380 219 V HA -0.229 3.889 4.120 -0.002 0.000 0.251 219 V C 2.480 178.444 176.094 -0.215 0.000 1.063 219 V CA 2.273 64.338 62.300 -0.392 0.000 1.055 219 V CB -0.771 30.837 31.823 -0.358 0.000 0.657 219 V HN 0.443 nan 8.190 nan 0.000 0.455 220 K N 0.668 120.934 120.400 -0.224 0.000 1.991 220 K HA -0.198 4.120 4.320 -0.002 0.000 0.212 220 K C 2.477 179.038 176.600 -0.065 0.000 1.049 220 K CA 1.943 58.133 56.287 -0.161 0.000 0.932 220 K CB -0.514 31.854 32.500 -0.221 0.000 0.717 220 K HN 0.622 nan 8.250 nan 0.000 0.441 221 S N 0.398 116.074 115.700 -0.040 0.000 2.383 221 S HA -0.187 4.282 4.470 -0.002 0.000 0.229 221 S C 1.522 176.088 174.600 -0.056 0.000 1.030 221 S CA 1.320 59.527 58.200 0.011 0.000 1.002 221 S CB -0.520 62.708 63.200 0.046 0.000 0.829 221 S HN 0.335 nan 8.310 nan 0.000 0.467 222 H N 0.998 119.833 119.070 -0.390 0.000 2.556 222 H HA 0.382 4.937 4.556 -0.002 0.000 0.273 222 H C 1.080 176.270 175.328 -0.230 0.000 1.030 222 H CA 0.327 56.104 56.048 -0.452 0.000 1.156 222 H CB -0.347 29.125 29.762 -0.482 0.000 1.326 222 H HN 0.420 nan 8.280 nan 0.000 0.609 223 L N -0.253 120.917 121.223 -0.088 0.000 2.640 223 L HA 0.165 4.504 4.340 -0.002 0.000 0.230 223 L C 0.902 177.694 176.870 -0.130 0.000 1.123 223 L CA -0.182 54.529 54.840 -0.215 0.000 0.900 223 L CB -0.070 41.925 42.059 -0.106 0.000 1.146 223 L HN 0.286 nan 8.230 nan 0.000 0.484 224 M N 1.237 120.839 119.600 0.003 0.000 2.427 224 M HA 0.159 4.638 4.480 -0.002 0.000 0.345 224 M C -0.218 176.106 176.300 0.041 0.000 1.653 224 M CA 0.903 56.243 55.300 0.066 0.000 1.138 224 M CB 0.318 33.008 32.600 0.150 0.000 1.995 224 M HN 0.098 nan 8.290 nan 0.000 0.459 225 S N 3.276 119.011 115.700 0.058 0.000 2.543 225 S HA 0.345 4.814 4.470 -0.002 0.000 0.274 225 S C -0.961 173.708 174.600 0.115 0.000 1.149 225 S CA -0.786 57.463 58.200 0.082 0.000 0.866 225 S CB 1.645 64.901 63.200 0.094 0.000 1.111 225 S HN 0.802 nan 8.310 nan 0.000 0.457 226 D N 1.564 122.023 120.400 0.099 0.000 2.431 226 D HA 0.251 4.889 4.640 -0.002 0.000 0.213 226 D C 0.465 176.824 176.300 0.098 0.000 1.130 226 D CA 0.536 54.590 54.000 0.090 0.000 0.834 226 D CB 1.017 41.853 40.800 0.060 0.000 0.985 226 D HN 0.540 nan 8.370 nan 0.000 0.504 227 V N -2.677 117.313 119.914 0.128 0.000 3.074 227 V HA 0.718 4.837 4.120 -0.002 0.000 0.314 227 V C -2.806 173.401 176.094 0.188 0.000 1.117 227 V CA -2.528 59.848 62.300 0.127 0.000 1.014 227 V CB 1.864 33.750 31.823 0.104 0.000 1.057 227 V HN -0.314 nan 8.190 nan 0.000 0.438 228 P HA 0.350 nan 4.420 nan 0.000 0.268 228 P C -1.460 175.942 177.300 0.170 0.000 1.205 228 P CA 0.477 63.632 63.100 0.092 0.000 0.771 228 P CB -0.060 31.656 31.700 0.026 0.000 0.858 229 Y N -0.019 120.348 120.300 0.111 0.000 2.615 229 Y HA 0.853 5.402 4.550 -0.002 0.000 0.341 229 Y C -0.208 175.807 175.900 0.192 0.000 1.089 229 Y CA -1.128 57.049 58.100 0.127 0.000 1.049 229 Y CB 0.850 39.381 38.460 0.119 0.000 1.296 229 Y HN 0.577 nan 8.280 nan 0.000 0.470 230 G N 0.049 109.094 108.800 0.408 0.000 3.135 230 G HA2 0.675 4.634 3.960 -0.002 0.000 0.278 230 G HA3 0.675 4.634 3.960 -0.002 0.000 0.278 230 G C -1.539 173.628 174.900 0.445 0.000 1.302 230 G CA -0.525 44.820 45.100 0.408 0.000 0.880 230 G HN 1.409 nan 8.290 nan 0.000 0.574 231 V N -2.209 117.943 119.914 0.397 0.000 2.962 231 V HA 0.774 4.892 4.120 -0.002 0.000 0.313 231 V C -0.708 175.594 176.094 0.346 0.000 1.099 231 V CA -1.093 61.389 62.300 0.303 0.000 0.971 231 V CB 1.665 33.610 31.823 0.202 0.000 1.028 231 V HN 0.650 nan 8.190 nan 0.000 0.430 232 L N 3.879 125.254 121.223 0.252 0.000 2.257 232 L HA 0.572 4.910 4.340 -0.002 0.000 0.290 232 L C -0.599 176.376 176.870 0.176 0.000 1.044 232 L CA -0.259 54.718 54.840 0.228 0.000 0.810 232 L CB 1.320 43.476 42.059 0.161 0.000 1.193 232 L HN 0.522 nan 8.230 nan 0.000 0.425 233 L N 2.845 124.187 121.223 0.198 0.000 2.325 233 L HA 0.317 4.655 4.340 -0.002 0.000 0.281 233 L C 0.798 177.761 176.870 0.155 0.000 1.004 233 L CA -0.030 54.905 54.840 0.159 0.000 0.823 233 L CB 2.112 44.283 42.059 0.187 0.000 1.236 233 L HN 0.772 nan 8.230 nan 0.000 0.415 234 S N 0.361 116.121 115.700 0.099 0.000 2.514 234 S HA 0.296 4.765 4.470 -0.002 0.000 0.223 234 S C 1.156 175.794 174.600 0.063 0.000 1.046 234 S CA 0.414 58.669 58.200 0.092 0.000 0.914 234 S CB 1.119 64.365 63.200 0.076 0.000 0.807 234 S HN 0.945 nan 8.310 nan 0.000 0.497 235 G N 0.976 109.795 108.800 0.032 0.000 2.307 235 G HA2 -0.041 3.917 3.960 -0.002 0.000 0.210 235 G HA3 -0.041 3.917 3.960 -0.002 0.000 0.210 235 G C 0.537 175.428 174.900 -0.016 0.000 1.005 235 G CA -0.190 44.911 45.100 0.002 0.000 0.634 235 G HN 1.063 nan 8.290 nan 0.000 0.496 236 G N 0.166 108.962 108.800 -0.007 0.000 2.559 236 G HA2 0.455 4.414 3.960 -0.002 0.000 0.235 236 G HA3 0.455 4.414 3.960 -0.002 0.000 0.235 236 G C 1.245 176.103 174.900 -0.070 0.000 1.266 236 G CA 0.418 45.499 45.100 -0.032 0.000 0.847 236 G HN 1.088 nan 8.290 nan 0.000 0.583 237 L N 0.929 122.086 121.223 -0.111 0.000 1.963 237 L HA -0.185 4.154 4.340 -0.002 0.000 0.220 237 L C 2.477 179.257 176.870 -0.150 0.000 1.076 237 L CA 2.895 57.640 54.840 -0.158 0.000 0.772 237 L CB -0.489 41.441 42.059 -0.215 0.000 0.892 237 L HN 0.655 nan 8.230 nan 0.000 0.435 238 D N -0.335 119.959 120.400 -0.176 0.000 2.204 238 D HA -0.306 4.333 4.640 -0.002 0.000 0.189 238 D C 2.278 178.592 176.300 0.022 0.000 1.006 238 D CA 2.258 56.169 54.000 -0.148 0.000 0.855 238 D CB -0.790 39.847 40.800 -0.271 0.000 0.946 238 D HN 0.638 nan 8.370 nan 0.000 0.448 239 S N 0.007 115.700 115.700 -0.011 0.000 2.402 239 S HA -0.087 4.381 4.470 -0.002 0.000 0.229 239 S C 2.129 176.721 174.600 -0.014 0.000 1.021 239 S CA 1.401 59.611 58.200 0.017 0.000 0.974 239 S CB -0.146 63.075 63.200 0.035 0.000 0.800 239 S HN 0.083 nan 8.310 nan 0.000 0.484 240 S N 1.540 117.212 115.700 -0.048 0.000 2.383 240 S HA 0.169 4.637 4.470 -0.002 0.000 0.227 240 S C 1.726 176.261 174.600 -0.109 0.000 1.026 240 S CA 1.201 59.364 58.200 -0.062 0.000 0.981 240 S CB -0.433 62.720 63.200 -0.078 0.000 0.818 240 S HN 0.548 nan 8.310 nan 0.000 0.472 241 I N 0.941 121.399 120.570 -0.187 0.000 2.163 241 I HA -0.147 4.021 4.170 -0.002 0.000 0.240 241 I C 1.930 177.797 176.117 -0.418 0.000 1.081 241 I CA 0.818 61.884 61.300 -0.390 0.000 1.353 241 I CB -0.350 37.298 38.000 -0.587 0.000 1.054 241 I HN 0.227 nan 8.210 nan 0.000 0.407 242 I N 0.815 121.201 120.570 -0.307 0.000 2.194 242 I HA -0.290 3.879 4.170 -0.002 0.000 0.246 242 I C 2.724 178.749 176.117 -0.153 0.000 1.093 242 I CA 1.467 62.595 61.300 -0.286 0.000 1.355 242 I CB -1.140 36.753 38.000 -0.178 0.000 1.046 242 I HN 0.111 nan 8.210 nan 0.000 0.413 243 S N 0.455 116.111 115.700 -0.074 0.000 2.382 243 S HA -0.134 4.335 4.470 -0.002 0.000 0.228 243 S C 2.195 176.797 174.600 0.004 0.000 1.027 243 S CA 1.198 59.398 58.200 0.001 0.000 0.991 243 S CB -0.384 62.832 63.200 0.027 0.000 0.823 243 S HN 0.561 nan 8.310 nan 0.000 0.469 244 A N 1.807 124.599 122.820 -0.047 0.000 1.855 244 A HA -0.016 4.303 4.320 -0.002 0.000 0.215 244 A C 2.052 179.654 177.584 0.031 0.000 1.191 244 A CA 1.178 53.229 52.037 0.023 0.000 0.613 244 A CB -0.771 18.232 19.000 0.006 0.000 0.829 244 A HN 0.470 nan 8.150 nan 0.000 0.442 245 I N -0.121 120.348 120.570 -0.168 0.000 2.208 245 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 245 I C 2.552 178.789 176.117 0.200 0.000 1.097 245 I CA 1.874 63.180 61.300 0.010 0.000 1.363 245 I CB -1.130 36.760 38.000 -0.184 0.000 1.051 245 I HN 0.268 nan 8.210 nan 0.000 0.413 246 T N 0.631 115.238 114.554 0.088 0.000 2.720 246 T HA -0.253 4.095 4.350 -0.002 0.000 0.268 246 T C 1.893 176.701 174.700 0.180 0.000 1.037 246 T CA 1.943 64.135 62.100 0.154 0.000 1.144 246 T CB -0.259 68.700 68.868 0.152 0.000 0.864 246 T HN 0.268 nan 8.240 nan 0.000 0.444 247 K N 1.536 122.013 120.400 0.129 0.000 2.097 247 K HA -0.073 4.245 4.320 -0.002 0.000 0.205 247 K C 2.189 178.829 176.600 0.067 0.000 1.050 247 K CA 1.454 57.794 56.287 0.089 0.000 0.938 247 K CB -0.114 32.416 32.500 0.050 0.000 0.718 247 K HN 0.342 nan 8.250 nan 0.000 0.442 248 K N -0.597 119.851 120.400 0.080 0.000 2.001 248 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 248 K C 1.553 178.044 176.600 -0.182 0.000 1.048 248 K CA 1.609 57.845 56.287 -0.086 0.000 0.932 248 K CB -0.303 32.136 32.500 -0.101 0.000 0.715 248 K HN 0.219 nan 8.250 nan 0.000 0.437 249 Y N 0.837 121.197 120.300 0.099 0.000 2.561 249 Y HA 0.218 4.766 4.550 -0.002 0.000 0.291 249 Y C 1.222 177.182 175.900 0.100 0.000 1.141 249 Y CA 0.002 58.155 58.100 0.087 0.000 1.303 249 Y CB -0.329 38.174 38.460 0.070 0.000 1.015 249 Y HN 0.151 nan 8.280 nan 0.000 0.547 265 P HA 0.013 nan 4.420 nan 0.000 0.252 265 P C -0.022 177.311 177.300 0.054 0.000 1.265 265 P CA 0.613 63.793 63.100 0.132 0.000 0.775 265 P CB -0.075 31.674 31.700 0.081 0.000 1.128 266 Q N 0.789 120.637 119.800 0.079 0.000 3.128 266 Q HA -0.087 4.252 4.340 -0.002 0.000 0.332 266 Q C -0.303 175.684 176.000 -0.022 0.000 1.236 266 Q CA 0.358 56.164 55.803 0.005 0.000 1.163 266 Q CB -0.613 28.199 28.738 0.123 0.000 1.132 266 Q HN 0.232 nan 8.270 nan 0.000 0.454 267 L N 3.851 125.007 121.223 -0.113 0.000 2.294 267 L HA 0.259 4.597 4.340 -0.002 0.000 0.283 267 L C -0.690 176.091 176.870 -0.147 0.000 1.015 267 L CA -0.378 54.415 54.840 -0.078 0.000 0.831 267 L CB 0.895 42.930 42.059 -0.040 0.000 1.217 267 L HN 0.377 nan 8.230 nan 0.000 0.420 268 H N 2.892 121.919 119.070 -0.073 0.000 2.502 268 H HA 0.509 5.063 4.556 -0.002 0.000 0.327 268 H C -0.259 174.938 175.328 -0.219 0.000 1.099 268 H CA -0.345 55.615 56.048 -0.147 0.000 1.323 268 H CB 1.555 31.271 29.762 -0.078 0.000 1.450 268 H HN 0.706 nan 8.280 nan 0.000 0.502 269 S N 2.771 118.309 115.700 -0.269 0.000 2.537 269 S HA 0.652 5.121 4.470 -0.002 0.000 0.301 269 S C -0.869 173.366 174.600 -0.608 0.000 1.092 269 S CA -0.823 57.273 58.200 -0.173 0.000 1.048 269 S CB 1.245 64.507 63.200 0.103 0.000 1.053 269 S HN 0.369 nan 8.310 nan 0.000 0.501 270 F N 0.368 120.375 119.950 0.094 0.000 2.540 270 F HA 0.804 5.330 4.527 -0.002 0.000 0.317 270 F C 0.283 176.104 175.800 0.035 0.000 1.104 270 F CA -0.641 57.353 58.000 -0.010 0.000 0.913 270 F CB 2.316 41.321 39.000 0.009 0.000 1.170 270 F HN 0.991 nan 8.300 nan 0.000 0.450 271 A N 1.984 124.885 122.820 0.135 0.000 2.515 271 A HA 0.848 5.166 4.320 -0.002 0.000 0.298 271 A C -1.934 175.733 177.584 0.138 0.000 1.059 271 A CA -0.870 51.273 52.037 0.177 0.000 0.698 271 A CB 1.988 21.152 19.000 0.272 0.000 1.289 271 A HN 0.689 nan 8.150 nan 0.000 0.404 272 V N 0.793 120.795 119.914 0.146 0.000 2.789 272 V HA 0.967 5.086 4.120 -0.002 0.000 0.311 272 V C 0.094 176.329 176.094 0.234 0.000 1.073 272 V CA 0.769 63.167 62.300 0.163 0.000 0.921 272 V CB 2.025 33.893 31.823 0.074 0.000 1.009 272 V HN 2.151 nan 8.190 nan 0.000 0.426 273 G N 4.182 113.188 108.800 0.344 0.000 2.368 273 G HA2 0.384 4.342 3.960 -0.002 0.000 0.293 273 G HA3 0.384 4.342 3.960 -0.002 0.000 0.293 273 G C -1.769 173.171 174.900 0.066 0.000 1.467 273 G CA -0.947 44.324 45.100 0.284 0.000 0.804 273 G HN 0.851 nan 8.290 nan 0.000 0.535 274 L N 1.558 122.630 121.223 -0.251 0.000 2.439 274 L HA 0.314 4.652 4.340 -0.002 0.000 0.269 274 L C -1.678 174.998 176.870 -0.324 0.000 1.179 274 L CA -1.502 53.047 54.840 -0.485 0.000 0.828 274 L CB 0.848 42.606 42.059 -0.501 0.000 1.106 274 L HN 0.271 nan 8.230 nan 0.000 0.467 275 P HA -0.014 nan 4.420 nan 0.000 0.261 275 P C 0.734 177.865 177.300 -0.283 0.000 1.183 275 P CA 0.773 63.419 63.100 -0.756 0.000 0.761 275 P CB 0.538 31.815 31.700 -0.704 0.000 0.785 276 G N 1.996 110.720 108.800 -0.126 0.000 2.175 276 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.244 276 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.244 276 G C 0.178 175.096 174.900 0.029 0.000 0.982 276 G CA 0.144 45.233 45.100 -0.017 0.000 0.641 276 G HN 0.698 nan 8.290 nan 0.000 0.527 277 S N 1.406 117.125 115.700 0.031 0.000 2.558 277 S HA 0.385 4.853 4.470 -0.002 0.000 0.288 277 S C -0.583 174.067 174.600 0.084 0.000 1.318 277 S CA -0.254 57.987 58.200 0.069 0.000 1.056 277 S CB 1.532 64.781 63.200 0.082 0.000 0.853 277 S HN 0.207 nan 8.310 nan 0.000 0.505 278 P HA -0.122 nan 4.420 nan 0.000 0.218 278 P C 0.751 178.096 177.300 0.075 0.000 1.148 278 P CA 1.081 64.226 63.100 0.075 0.000 0.822 278 P CB 0.038 31.784 31.700 0.076 0.000 0.784 279 D N -0.715 119.739 120.400 0.090 0.000 2.097 279 D HA -0.119 4.519 4.640 -0.002 0.000 0.195 279 D C 1.975 178.334 176.300 0.098 0.000 0.989 279 D CA 0.878 54.933 54.000 0.093 0.000 0.827 279 D CB -0.804 40.064 40.800 0.113 0.000 0.966 279 D HN -0.039 nan 8.370 nan 0.000 0.456 280 L N 0.814 122.109 121.223 0.119 0.000 2.079 280 L HA -0.161 4.177 4.340 -0.002 0.000 0.210 280 L C 2.163 179.094 176.870 0.102 0.000 1.081 280 L CA 1.621 56.547 54.840 0.144 0.000 0.752 280 L CB -0.466 41.704 42.059 0.184 0.000 0.896 280 L HN -0.056 nan 8.230 nan 0.000 0.433 281 K N -1.172 119.273 120.400 0.075 0.000 2.026 281 K HA -0.117 4.202 4.320 -0.002 0.000 0.208 281 K C 2.146 178.753 176.600 0.012 0.000 1.048 281 K CA 1.411 57.724 56.287 0.042 0.000 0.929 281 K CB -0.423 32.101 32.500 0.040 0.000 0.713 281 K HN 0.332 nan 8.250 nan 0.000 0.439 282 A N 1.215 124.047 122.820 0.020 0.000 1.873 282 A HA -0.220 4.098 4.320 -0.002 0.000 0.218 282 A C 2.373 179.938 177.584 -0.031 0.000 1.193 282 A CA 2.258 54.295 52.037 0.000 0.000 0.629 282 A CB -1.136 17.873 19.000 0.016 0.000 0.826 282 A HN 0.367 nan 8.150 nan 0.000 0.447 283 A N -1.067 121.744 122.820 -0.016 0.000 1.908 283 A HA -0.235 4.083 4.320 -0.002 0.000 0.218 283 A C 2.175 179.589 177.584 -0.284 0.000 1.181 283 A CA 2.263 54.261 52.037 -0.063 0.000 0.627 283 A CB -0.589 18.462 19.000 0.084 0.000 0.818 283 A HN 0.610 nan 8.150 nan 0.000 0.445 284 Q N -0.064 119.591 119.800 -0.242 0.000 2.124 284 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 284 Q C 1.767 177.638 176.000 -0.215 0.000 0.977 284 Q CA 2.145 57.749 55.803 -0.332 0.000 0.850 284 Q CB -0.319 28.347 28.738 -0.119 0.000 0.901 284 Q HN 0.752 nan 8.270 nan 0.000 0.429 285 E N -1.146 118.983 120.200 -0.118 0.000 2.150 285 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 285 E C 1.842 178.405 176.600 -0.061 0.000 0.985 285 E CA 1.272 57.630 56.400 -0.071 0.000 0.814 285 E CB 0.137 29.812 29.700 -0.041 0.000 0.752 285 E HN 0.202 nan 8.360 nan 0.000 0.466 286 V N 0.894 120.756 119.914 -0.088 0.000 2.488 286 V HA -0.190 3.929 4.120 -0.002 0.000 0.246 286 V C 2.222 178.284 176.094 -0.054 0.000 1.046 286 V CA 1.504 63.779 62.300 -0.042 0.000 1.053 286 V CB -0.570 31.227 31.823 -0.045 0.000 0.679 286 V HN 0.312 nan 8.190 nan 0.000 0.458 287 A N 0.618 123.314 122.820 -0.207 0.000 1.859 287 A HA -0.328 3.991 4.320 -0.002 0.000 0.217 287 A C 2.067 179.563 177.584 -0.145 0.000 1.198 287 A CA 2.573 54.464 52.037 -0.243 0.000 0.629 287 A CB -1.006 17.665 19.000 -0.547 0.000 0.830 287 A HN 0.667 nan 8.150 nan 0.000 0.446 288 N N -1.789 116.829 118.700 -0.137 0.000 2.069 288 N HA -0.255 4.484 4.740 -0.002 0.000 0.191 288 N C 1.832 177.317 175.510 -0.041 0.000 1.031 288 N CA 1.585 54.583 53.050 -0.086 0.000 0.852 288 N CB -0.301 38.142 38.487 -0.074 0.000 1.018 288 N HN 0.805 nan 8.380 nan 0.000 0.423 289 H N 0.605 119.626 119.070 -0.082 0.000 2.457 289 H HA 0.069 4.624 4.556 -0.002 0.000 0.294 289 H C 1.774 177.073 175.328 -0.048 0.000 1.064 289 H CA 1.047 57.062 56.048 -0.055 0.000 1.330 289 H CB 0.056 29.795 29.762 -0.038 0.000 1.395 289 H HN 0.158 nan 8.280 nan 0.000 0.541 290 L N -0.825 120.344 121.223 -0.091 0.000 2.416 290 L HA 0.205 4.544 4.340 -0.002 0.000 0.216 290 L C 1.136 177.920 176.870 -0.144 0.000 1.098 290 L CA 0.440 55.207 54.840 -0.121 0.000 0.840 290 L CB -0.010 42.046 42.059 -0.005 0.000 0.981 290 L HN 0.599 nan 8.230 nan 0.000 0.462 291 G N 2.194 110.909 108.800 -0.141 0.000 2.351 291 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.297 291 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.297 291 G C 0.268 175.070 174.900 -0.163 0.000 1.054 291 G CA 0.474 45.481 45.100 -0.156 0.000 1.123 291 G HN 0.392 nan 8.290 nan 0.000 0.512 292 T N -3.147 111.315 114.554 -0.154 0.000 2.884 292 T HA 0.699 5.048 4.350 -0.002 0.000 0.277 292 T C 0.322 174.871 174.700 -0.251 0.000 0.976 292 T CA -0.523 61.470 62.100 -0.178 0.000 0.956 292 T CB 2.375 71.174 68.868 -0.116 0.000 1.113 292 T HN 0.786 nan 8.240 nan 0.000 0.554 293 V N 1.973 121.661 119.914 -0.378 0.000 2.334 293 V HA 0.287 4.406 4.120 -0.002 0.000 0.267 293 V C -0.192 175.579 176.094 -0.537 0.000 1.040 293 V CA -0.582 61.410 62.300 -0.514 0.000 0.866 293 V CB -0.448 30.865 31.823 -0.849 0.000 1.019 293 V HN 0.910 nan 8.190 nan 0.000 0.468 294 H N 4.091 122.817 119.070 -0.574 0.000 2.473 294 H HA 0.491 5.046 4.556 -0.002 0.000 0.327 294 H C -0.427 174.450 175.328 -0.751 0.000 1.105 294 H CA -0.415 55.311 56.048 -0.537 0.000 1.280 294 H CB 0.756 30.343 29.762 -0.291 0.000 1.450 294 H HN 0.654 nan 8.280 nan 0.000 0.492 295 H N 3.837 122.362 119.070 -0.909 0.000 2.792 295 H HA 0.108 4.663 4.556 -0.002 0.000 0.298 295 H C -0.511 174.463 175.328 -0.590 0.000 1.042 295 H CA -0.517 55.182 56.048 -0.581 0.000 1.300 295 H CB 0.834 30.348 29.762 -0.413 0.000 1.431 295 H HN 0.698 nan 8.280 nan 0.000 0.496 296 E N 4.450 124.458 120.200 -0.320 0.000 2.052 296 E HA 0.228 4.577 4.350 -0.002 0.000 0.283 296 E C -0.594 175.882 176.600 -0.206 0.000 1.071 296 E CA -0.512 55.771 56.400 -0.195 0.000 0.851 296 E CB 0.308 29.937 29.700 -0.119 0.000 1.066 296 E HN 0.457 nan 8.360 nan 0.000 0.396 297 I N 4.850 125.375 120.570 -0.075 0.000 2.321 297 I HA 0.211 4.379 4.170 -0.002 0.000 0.291 297 I C -0.143 176.029 176.117 0.092 0.000 0.998 297 I CA -0.302 60.984 61.300 -0.023 0.000 1.227 297 I CB 1.019 39.039 38.000 0.033 0.000 1.368 297 I HN 0.555 nan 8.210 nan 0.000 0.466 298 H N 6.103 125.226 119.070 0.088 0.000 2.472 298 H HA 0.611 5.165 4.556 -0.002 0.000 0.338 298 H C -0.854 174.559 175.328 0.142 0.000 1.133 298 H CA -0.830 55.268 56.048 0.083 0.000 1.216 298 H CB 1.750 31.520 29.762 0.012 0.000 1.497 298 H HN 0.528 nan 8.280 nan 0.000 0.500 299 F N -0.638 119.340 119.950 0.046 0.000 2.620 299 F HA 0.610 5.136 4.527 -0.002 0.000 0.320 299 F C -0.282 175.480 175.800 -0.064 0.000 1.069 299 F CA -1.101 56.873 58.000 -0.043 0.000 0.953 299 F CB 1.353 40.278 39.000 -0.124 0.000 1.322 299 F HN 0.429 nan 8.300 nan 0.000 0.479 300 T N -1.162 113.378 114.554 -0.025 0.000 2.944 300 T HA 0.389 4.738 4.350 -0.002 0.000 0.284 300 T C 0.681 175.342 174.700 -0.064 0.000 1.010 300 T CA -0.599 61.427 62.100 -0.123 0.000 1.025 300 T CB 1.632 70.489 68.868 -0.019 0.000 1.079 300 T HN 0.589 nan 8.240 nan 0.000 0.516 301 V N 1.174 121.070 119.914 -0.031 0.000 2.343 301 V HA -0.149 3.970 4.120 -0.002 0.000 0.247 301 V C 2.995 179.287 176.094 0.329 0.000 1.051 301 V CA 2.173 64.608 62.300 0.224 0.000 1.036 301 V CB -0.953 30.999 31.823 0.214 0.000 0.654 301 V HN 0.957 nan 8.190 nan 0.000 0.451 302 Q N 0.353 120.263 119.800 0.183 0.000 2.096 302 Q HA -0.231 4.107 4.340 -0.002 0.000 0.204 302 Q C 2.098 178.216 176.000 0.197 0.000 0.982 302 Q CA 2.108 58.014 55.803 0.172 0.000 0.850 302 Q CB -0.320 28.482 28.738 0.106 0.000 0.901 302 Q HN 0.704 nan 8.270 nan 0.000 0.422 303 E N -1.316 118.995 120.200 0.184 0.000 2.077 303 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 303 E C 1.805 178.542 176.600 0.228 0.000 0.989 303 E CA 0.971 57.483 56.400 0.186 0.000 0.800 303 E CB -0.413 29.394 29.700 0.178 0.000 0.746 303 E HN 0.573 nan 8.360 nan 0.000 0.452 304 G N 1.068 110.058 108.800 0.316 0.000 2.421 304 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.216 304 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.216 304 G C 1.554 176.786 174.900 0.553 0.000 1.171 304 G CA 0.516 45.792 45.100 0.294 0.000 0.775 304 G HN 0.087 nan 8.290 nan 0.000 0.543 305 L N 0.534 122.083 121.223 0.544 0.000 1.989 305 L HA -0.103 4.236 4.340 -0.002 0.000 0.211 305 L C 2.402 179.407 176.870 0.225 0.000 1.071 305 L CA 1.418 56.471 54.840 0.354 0.000 0.749 305 L CB -0.488 41.719 42.059 0.246 0.000 0.890 305 L HN 0.109 nan 8.230 nan 0.000 0.431 306 D N -0.087 120.424 120.400 0.186 0.000 2.351 306 D HA -0.103 4.536 4.640 -0.002 0.000 0.216 306 D C 1.864 178.234 176.300 0.117 0.000 0.968 306 D CA 1.155 55.236 54.000 0.134 0.000 0.899 306 D CB 0.120 40.996 40.800 0.127 0.000 0.907 306 D HN 0.338 nan 8.370 nan 0.000 0.514 307 A N 0.053 122.943 122.820 0.118 0.000 2.220 307 A HA 0.064 4.382 4.320 -0.002 0.000 0.211 307 A C 1.985 179.530 177.584 -0.065 0.000 1.176 307 A CA -0.196 51.856 52.037 0.025 0.000 0.834 307 A CB -0.026 18.982 19.000 0.014 0.000 0.868 307 A HN 0.047 nan 8.150 nan 0.000 0.488 308 I N 0.362 120.961 120.570 0.047 0.000 2.145 308 I HA -0.294 3.874 4.170 -0.002 0.000 0.244 308 I C 2.530 178.655 176.117 0.013 0.000 1.075 308 I CA 1.872 63.198 61.300 0.042 0.000 1.332 308 I CB -0.879 37.202 38.000 0.135 0.000 1.033 308 I HN 0.454 nan 8.210 nan 0.000 0.410 309 R N 0.446 120.966 120.500 0.033 0.000 2.075 309 R HA -0.166 4.173 4.340 -0.002 0.000 0.232 309 R C 2.017 178.336 176.300 0.032 0.000 1.126 309 R CA 1.519 57.637 56.100 0.029 0.000 0.963 309 R CB -0.091 30.212 30.300 0.006 0.000 0.858 309 R HN 0.345 nan 8.270 nan 0.000 0.435 310 D N -0.215 120.197 120.400 0.019 0.000 2.117 310 D HA -0.130 4.508 4.640 -0.002 0.000 0.197 310 D C 1.910 178.281 176.300 0.118 0.000 0.987 310 D CA 1.203 55.272 54.000 0.114 0.000 0.829 310 D CB 0.074 40.952 40.800 0.129 0.000 0.961 310 D HN 0.070 nan 8.370 nan 0.000 0.460 311 V N 1.876 121.673 119.914 -0.195 0.000 2.287 311 V HA -0.246 3.873 4.120 -0.002 0.000 0.248 311 V C 2.610 178.748 176.094 0.073 0.000 1.053 311 V CA 1.149 63.337 62.300 -0.188 0.000 1.027 311 V CB -0.348 31.297 31.823 -0.297 0.000 0.646 311 V HN 0.224 nan 8.190 nan 0.000 0.447 312 I N -0.925 119.698 120.570 0.089 0.000 2.163 312 I HA -0.330 3.839 4.170 -0.002 0.000 0.243 312 I C 2.454 178.770 176.117 0.332 0.000 1.085 312 I CA 2.440 63.861 61.300 0.202 0.000 1.347 312 I CB -0.632 37.491 38.000 0.206 0.000 1.044 312 I HN 0.389 nan 8.210 nan 0.000 0.408 313 Y N 1.366 121.716 120.300 0.083 0.000 2.128 313 Y HA -0.330 4.219 4.550 -0.003 0.000 0.284 313 Y C 2.937 178.861 175.900 0.039 0.000 1.154 313 Y CA 1.841 59.953 58.100 0.019 0.000 1.149 313 Y CB -0.147 38.200 38.460 -0.187 0.000 0.976 313 Y HN 0.191 nan 8.280 nan 0.000 0.505 314 H N -0.254 118.835 119.070 0.032 0.000 2.276 314 H HA -0.146 4.409 4.556 -0.002 0.000 0.301 314 H C 2.265 177.598 175.328 0.008 0.000 1.073 314 H CA 1.943 57.942 56.048 -0.081 0.000 1.311 314 H CB -0.137 29.617 29.762 -0.012 0.000 1.379 314 H HN 0.331 nan 8.280 nan 0.000 0.494 315 I N 0.786 121.472 120.570 0.194 0.000 2.493 315 I HA -0.166 4.003 4.170 -0.002 0.000 0.254 315 I C 0.348 176.532 176.117 0.112 0.000 1.160 315 I CA 0.753 62.137 61.300 0.140 0.000 1.445 315 I CB -0.982 37.086 38.000 0.113 0.000 1.086 315 I HN 0.334 nan 8.210 nan 0.000 0.433 316 E N 1.050 121.351 120.200 0.168 0.000 2.358 316 E HA -0.178 4.171 4.350 -0.002 0.000 0.246 316 E C 0.214 176.950 176.600 0.226 0.000 1.127 316 E CA 0.567 57.008 56.400 0.069 0.000 0.726 316 E CB -1.865 27.644 29.700 -0.319 0.000 1.272 316 E HN 0.466 nan 8.360 nan 0.000 0.390 317 T N -1.184 113.555 114.554 0.308 0.000 2.821 317 T HA 0.529 4.877 4.350 -0.002 0.000 0.306 317 T C -0.854 173.846 174.700 -0.000 0.000 1.313 317 T CA -0.400 61.688 62.100 -0.019 0.000 1.012 317 T CB 0.968 69.751 68.868 -0.143 0.000 1.298 317 T HN 0.287 nan 8.240 nan 0.000 0.502 318 Y N 0.181 120.323 120.300 -0.263 0.000 2.557 318 Y HA 0.507 5.056 4.550 -0.002 0.000 0.247 318 Y C 0.260 176.142 175.900 -0.030 0.000 1.164 318 Y CA -0.980 57.039 58.100 -0.135 0.000 1.218 318 Y CB -0.358 37.931 38.460 -0.285 0.000 1.210 318 Y HN 0.526 nan 8.280 nan 0.000 0.529 319 D N 1.082 121.396 120.400 -0.143 0.000 2.417 319 D HA 0.066 4.705 4.640 -0.002 0.000 0.250 319 D C 1.145 177.487 176.300 0.070 0.000 1.166 319 D CA 0.172 54.153 54.000 -0.030 0.000 0.881 319 D CB 1.580 42.335 40.800 -0.076 0.000 1.164 319 D HN 0.054 nan 8.370 nan 0.000 0.467 320 V N 3.525 123.536 119.914 0.162 0.000 2.231 320 V HA -0.325 3.794 4.120 -0.002 0.000 0.248 320 V C 2.400 178.561 176.094 0.112 0.000 1.054 320 V CA 2.351 64.793 62.300 0.237 0.000 1.015 320 V CB -1.025 30.934 31.823 0.228 0.000 0.638 320 V HN 0.765 nan 8.190 nan 0.000 0.444 321 T N 0.067 114.661 114.554 0.066 0.000 2.597 321 T HA -0.276 4.073 4.350 -0.002 0.000 0.267 321 T C 1.916 176.646 174.700 0.051 0.000 1.053 321 T CA 2.498 64.625 62.100 0.045 0.000 1.165 321 T CB -0.637 68.230 68.868 -0.002 0.000 0.863 321 T HN 0.656 nan 8.240 nan 0.000 0.427 322 T N 2.121 116.697 114.554 0.037 0.000 2.635 322 T HA -0.076 4.272 4.350 -0.002 0.000 0.267 322 T C 2.015 176.724 174.700 0.015 0.000 1.040 322 T CA 1.417 63.540 62.100 0.038 0.000 1.156 322 T CB -0.596 68.293 68.868 0.035 0.000 0.863 322 T HN 0.321 nan 8.240 nan 0.000 0.430 323 I N 0.663 121.196 120.570 -0.062 0.000 2.264 323 I HA -0.185 3.984 4.170 -0.002 0.000 0.248 323 I C 2.804 178.905 176.117 -0.025 0.000 1.111 323 I CA 1.329 62.539 61.300 -0.151 0.000 1.382 323 I CB -0.323 37.357 38.000 -0.533 0.000 1.060 323 I HN 0.097 nan 8.210 nan 0.000 0.418 324 R N 0.570 121.093 120.500 0.037 0.000 2.080 324 R HA -0.158 4.181 4.340 -0.002 0.000 0.236 324 R C 2.419 178.911 176.300 0.321 0.000 1.137 324 R CA 1.784 58.009 56.100 0.208 0.000 0.943 324 R CB -0.548 29.849 30.300 0.161 0.000 0.846 324 R HN 0.398 nan 8.270 nan 0.000 0.431 325 A N -0.173 122.760 122.820 0.187 0.000 1.968 325 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 325 A C 2.105 179.755 177.584 0.109 0.000 1.169 325 A CA 1.390 53.522 52.037 0.159 0.000 0.638 325 A CB -0.218 18.856 19.000 0.123 0.000 0.812 325 A HN 0.230 nan 8.150 nan 0.000 0.446 326 S N -0.278 115.477 115.700 0.092 0.000 2.406 326 S HA -0.102 4.366 4.470 -0.002 0.000 0.228 326 S C 2.004 176.642 174.600 0.064 0.000 1.020 326 S CA 1.568 59.815 58.200 0.078 0.000 0.965 326 S CB -0.444 62.800 63.200 0.074 0.000 0.798 326 S HN 0.694 nan 8.310 nan 0.000 0.488 327 T N 2.923 117.507 114.554 0.050 0.000 2.665 327 T HA -0.084 4.265 4.350 -0.002 0.000 0.268 327 T C -0.727 173.847 174.700 -0.211 0.000 1.035 327 T CA 1.505 63.588 62.100 -0.028 0.000 1.151 327 T CB -1.497 67.434 68.868 0.106 0.000 0.862 327 T HN 0.380 nan 8.240 nan 0.000 0.438 328 P HA 0.032 nan 4.420 nan 0.000 0.219 328 P C 1.677 178.802 177.300 -0.293 0.000 1.150 328 P CA 0.923 63.628 63.100 -0.659 0.000 0.814 328 P CB -0.177 31.218 31.700 -0.509 0.000 0.787 329 M N -1.902 117.639 119.600 -0.097 0.000 2.117 329 M HA -0.199 4.279 4.480 -0.002 0.000 0.262 329 M C 2.288 178.590 176.300 0.003 0.000 1.065 329 M CA 1.887 57.176 55.300 -0.018 0.000 1.114 329 M CB -0.789 31.836 32.600 0.043 0.000 1.361 329 M HN -0.089 nan 8.290 nan 0.000 0.408 330 Y N 1.139 121.393 120.300 -0.077 0.000 2.165 330 Y HA -0.246 4.303 4.550 -0.002 0.000 0.286 330 Y C 1.872 177.719 175.900 -0.088 0.000 1.155 330 Y CA 1.773 59.872 58.100 -0.000 0.000 1.164 330 Y CB -0.439 38.041 38.460 0.034 0.000 0.978 330 Y HN 0.146 nan 8.280 nan 0.000 0.513 331 L N -0.476 120.726 121.223 -0.035 0.000 2.109 331 L HA -0.204 4.135 4.340 -0.002 0.000 0.207 331 L C 2.658 179.324 176.870 -0.340 0.000 1.086 331 L CA 1.617 56.318 54.840 -0.232 0.000 0.760 331 L CB -0.546 41.345 42.059 -0.280 0.000 0.910 331 L HN 0.383 nan 8.230 nan 0.000 0.437 332 M N -0.405 119.042 119.600 -0.255 0.000 2.080 332 M HA -0.263 4.216 4.480 -0.002 0.000 0.260 332 M C 2.603 178.717 176.300 -0.311 0.000 1.068 332 M CA 2.201 57.371 55.300 -0.218 0.000 1.109 332 M CB -0.091 32.434 32.600 -0.124 0.000 1.342 332 M HN 0.206 nan 8.290 nan 0.000 0.405 333 S N 0.134 115.660 115.700 -0.289 0.000 2.365 333 S HA -0.281 4.187 4.470 -0.002 0.000 0.225 333 S C 2.032 176.358 174.600 -0.457 0.000 1.039 333 S CA 2.086 60.116 58.200 -0.283 0.000 1.033 333 S CB -0.546 62.601 63.200 -0.087 0.000 0.887 333 S HN 0.649 nan 8.310 nan 0.000 0.447 334 R N 0.268 120.239 120.500 -0.883 0.000 2.117 334 R HA -0.130 4.209 4.340 -0.002 0.000 0.243 334 R C 2.283 178.174 176.300 -0.682 0.000 1.143 334 R CA 1.846 57.169 56.100 -1.295 0.000 0.968 334 R CB -0.218 28.890 30.300 -1.986 0.000 0.863 334 R HN 0.283 nan 8.270 nan 0.000 0.444 335 K N 0.242 120.338 120.400 -0.507 0.000 2.062 335 K HA 0.029 4.348 4.320 -0.002 0.000 0.205 335 K C 1.880 178.261 176.600 -0.365 0.000 1.051 335 K CA 1.230 57.306 56.287 -0.352 0.000 0.941 335 K CB -0.074 32.274 32.500 -0.252 0.000 0.719 335 K HN 0.160 nan 8.250 nan 0.000 0.440 336 I N 0.606 120.882 120.570 -0.489 0.000 2.163 336 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 336 I C 2.120 178.004 176.117 -0.388 0.000 1.085 336 I CA 1.121 62.023 61.300 -0.662 0.000 1.347 336 I CB -0.162 37.344 38.000 -0.824 0.000 1.044 336 I HN 0.084 nan 8.210 nan 0.000 0.408 337 K N 1.605 121.836 120.400 -0.282 0.000 2.097 337 K HA -0.084 4.235 4.320 -0.002 0.000 0.206 337 K C 1.934 178.452 176.600 -0.136 0.000 1.049 337 K CA 1.715 57.912 56.287 -0.149 0.000 0.933 337 K CB -0.523 31.951 32.500 -0.045 0.000 0.717 337 K HN 0.292 nan 8.250 nan 0.000 0.442 338 A N -0.331 122.378 122.820 -0.186 0.000 2.121 338 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 338 A C 1.912 179.420 177.584 -0.125 0.000 1.154 338 A CA 1.366 53.318 52.037 -0.143 0.000 0.679 338 A CB -0.399 18.500 19.000 -0.167 0.000 0.795 338 A HN 0.294 nan 8.150 nan 0.000 0.458 339 M N -1.811 117.691 119.600 -0.163 0.000 2.334 339 M HA 0.185 4.663 4.480 -0.002 0.000 0.266 339 M C 1.467 177.695 176.300 -0.120 0.000 1.082 339 M CA 0.983 56.189 55.300 -0.157 0.000 1.141 339 M CB -0.148 32.328 32.600 -0.207 0.000 1.380 339 M HN 0.777 nan 8.290 nan 0.000 0.440 340 G N -0.138 108.598 108.800 -0.106 0.000 2.143 340 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.175 340 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.175 340 G C 0.058 174.923 174.900 -0.057 0.000 1.004 340 G CA -0.373 44.689 45.100 -0.063 0.000 0.671 340 G HN 0.359 nan 8.290 nan 0.000 0.512 341 I N 0.724 121.238 120.570 -0.093 0.000 2.331 341 I HA 0.277 4.446 4.170 -0.002 0.000 0.292 341 I C 1.114 177.211 176.117 -0.034 0.000 0.998 341 I CA -0.355 60.912 61.300 -0.055 0.000 1.267 341 I CB 1.411 39.367 38.000 -0.074 0.000 1.386 341 I HN 0.050 nan 8.210 nan 0.000 0.476 342 K N 5.431 125.851 120.400 0.034 0.000 2.353 342 K HA 0.310 4.629 4.320 -0.002 0.000 0.195 342 K C 0.210 176.855 176.600 0.075 0.000 1.031 342 K CA 0.295 56.612 56.287 0.049 0.000 1.079 342 K CB 0.826 33.364 32.500 0.065 0.000 0.857 342 K HN 0.491 nan 8.250 nan 0.000 0.535 343 M N 1.442 121.111 119.600 0.116 0.000 2.470 343 M HA 0.266 4.744 4.480 -0.002 0.000 0.285 343 M C -1.948 174.465 176.300 0.189 0.000 1.213 343 M CA -0.910 54.474 55.300 0.140 0.000 0.901 343 M CB 2.390 35.084 32.600 0.156 0.000 1.718 343 M HN -0.102 nan 8.290 nan 0.000 0.469 344 V N 1.397 121.406 119.914 0.159 0.000 3.147 344 V HA 0.757 4.876 4.120 -0.002 0.000 0.306 344 V C -1.979 174.208 176.094 0.156 0.000 1.209 344 V CA -0.969 61.448 62.300 0.194 0.000 1.023 344 V CB 2.338 34.253 31.823 0.152 0.000 1.059 344 V HN 0.807 nan 8.190 nan 0.000 0.435 345 L N 3.135 124.456 121.223 0.163 0.000 2.329 345 L HA 0.918 5.257 4.340 -0.002 0.000 0.279 345 L C 0.420 177.352 176.870 0.102 0.000 1.014 345 L CA 0.039 54.942 54.840 0.105 0.000 0.814 345 L CB 1.883 43.971 42.059 0.049 0.000 1.257 345 L HN 1.120 nan 8.230 nan 0.000 0.424 346 S N -0.050 115.703 115.700 0.088 0.000 2.709 346 S HA 0.722 5.191 4.470 -0.002 0.000 0.302 346 S C 0.569 175.235 174.600 0.110 0.000 1.127 346 S CA -0.100 58.157 58.200 0.095 0.000 0.905 346 S CB 1.568 64.826 63.200 0.097 0.000 1.151 346 S HN 0.692 nan 8.310 nan 0.000 0.510 347 G N -0.041 108.827 108.800 0.113 0.000 3.042 347 G HA2 0.188 4.147 3.960 -0.002 0.000 0.212 347 G HA3 0.188 4.147 3.960 -0.002 0.000 0.212 347 G C 0.207 175.136 174.900 0.048 0.000 1.166 347 G CA -0.412 44.784 45.100 0.161 0.000 0.767 347 G HN 0.766 nan 8.290 nan 0.000 0.546 348 E N 0.266 120.499 120.200 0.056 0.000 2.534 348 E HA 0.252 4.600 4.350 -0.002 0.000 0.264 348 E C 1.220 177.835 176.600 0.026 0.000 0.981 348 E CA 0.904 57.319 56.400 0.024 0.000 0.948 348 E CB 0.519 30.260 29.700 0.069 0.000 0.934 348 E HN 0.304 nan 8.360 nan 0.000 0.459 349 G N 1.659 110.439 108.800 -0.034 0.000 2.232 349 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.226 349 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.226 349 G C 1.101 175.924 174.900 -0.128 0.000 0.996 349 G CA 0.526 45.625 45.100 -0.002 0.000 0.626 349 G HN 0.518 nan 8.290 nan 0.000 0.509 350 S N 0.804 116.246 115.700 -0.430 0.000 2.363 350 S HA -0.102 4.366 4.470 -0.002 0.000 0.218 350 S C 2.000 176.425 174.600 -0.291 0.000 1.035 350 S CA 2.515 60.301 58.200 -0.690 0.000 1.043 350 S CB -0.395 62.106 63.200 -1.166 0.000 0.986 350 S HN 0.554 nan 8.310 nan 0.000 0.423 351 D N 0.843 120.979 120.400 -0.440 0.000 2.133 351 D HA -0.116 4.522 4.640 -0.002 0.000 0.195 351 D C 1.918 177.839 176.300 -0.631 0.000 0.997 351 D CA 1.485 55.110 54.000 -0.625 0.000 0.840 351 D CB -0.354 39.830 40.800 -1.027 0.000 0.947 351 D HN 0.474 nan 8.370 nan 0.000 0.452 352 E N 0.016 119.975 120.200 -0.401 0.000 2.153 352 E HA -0.100 4.248 4.350 -0.002 0.000 0.194 352 E C 2.019 178.472 176.600 -0.246 0.000 0.988 352 E CA 0.429 56.713 56.400 -0.194 0.000 0.811 352 E CB -0.076 29.627 29.700 0.005 0.000 0.746 352 E HN 0.175 nan 8.360 nan 0.000 0.466 353 V N -0.582 119.150 119.914 -0.305 0.000 2.649 353 V HA -0.069 4.050 4.120 -0.002 0.000 0.248 353 V C 0.905 176.565 176.094 -0.724 0.000 1.054 353 V CA 1.154 63.152 62.300 -0.504 0.000 1.073 353 V CB -0.157 31.328 31.823 -0.562 0.000 0.699 353 V HN 0.211 nan 8.190 nan 0.000 0.463 354 F N 0.245 120.021 119.950 -0.290 0.000 2.678 354 F HA 0.517 5.042 4.527 -0.002 0.000 0.305 354 F C 1.596 177.131 175.800 -0.441 0.000 1.090 354 F CA 0.262 58.099 58.000 -0.271 0.000 1.272 354 F CB 0.013 38.889 39.000 -0.205 0.000 1.060 354 F HN 0.190 nan 8.300 nan 0.000 0.576 355 G N 1.047 109.404 108.800 -0.737 0.000 2.351 355 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.297 355 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.297 355 G C 1.175 175.593 174.900 -0.804 0.000 1.054 355 G CA 0.183 44.317 45.100 -1.610 0.000 1.123 355 G HN 0.681 nan 8.290 nan 0.000 0.512 356 G N -1.125 107.243 108.800 -0.720 0.000 2.985 356 G HA2 0.372 4.331 3.960 -0.002 0.000 0.209 356 G HA3 0.372 4.331 3.960 -0.002 0.000 0.209 356 G C 0.448 175.176 174.900 -0.288 0.000 1.165 356 G CA 0.062 44.911 45.100 -0.418 0.000 0.776 356 G HN 0.543 nan 8.290 nan 0.000 0.541 357 Y N -0.254 119.975 120.300 -0.120 0.000 2.352 357 Y HA 0.414 4.963 4.550 -0.002 0.000 0.326 357 Y C 1.500 177.474 175.900 0.122 0.000 1.166 357 Y CA -1.295 56.837 58.100 0.052 0.000 1.182 357 Y CB 1.357 39.891 38.460 0.123 0.000 1.216 357 Y HN -0.122 nan 8.280 nan 0.000 0.474 358 L N 0.940 122.309 121.223 0.242 0.000 2.012 358 L HA -0.283 4.056 4.340 -0.002 0.000 0.210 358 L C 2.118 179.079 176.870 0.152 0.000 1.073 358 L CA 1.733 56.579 54.840 0.011 0.000 0.748 358 L CB -1.302 40.680 42.059 -0.130 0.000 0.891 358 L HN 0.838 nan 8.230 nan 0.000 0.431 359 Y N -1.310 119.098 120.300 0.179 0.000 2.639 359 Y HA -0.197 4.352 4.550 -0.002 0.000 0.289 359 Y C 1.740 177.671 175.900 0.052 0.000 1.155 359 Y CA 0.691 58.840 58.100 0.082 0.000 1.379 359 Y CB -0.902 37.540 38.460 -0.029 0.000 0.967 359 Y HN 0.013 nan 8.280 nan 0.000 0.569 360 F N -0.048 119.756 119.950 -0.243 0.000 2.789 360 F HA 0.059 4.585 4.527 -0.003 0.000 0.300 360 F C 2.276 178.107 175.800 0.052 0.000 1.132 360 F CA 0.489 58.382 58.000 -0.179 0.000 1.404 360 F CB -0.247 38.636 39.000 -0.196 0.000 1.114 360 F HN 0.279 nan 8.300 nan 0.000 0.584 361 H N -0.144 118.981 119.070 0.091 0.000 2.307 361 H HA -0.031 4.524 4.556 -0.002 0.000 0.303 361 H C 1.376 176.734 175.328 0.050 0.000 1.073 361 H CA 0.989 57.086 56.048 0.082 0.000 1.338 361 H CB 0.058 29.872 29.762 0.085 0.000 1.389 361 H HN 0.099 nan 8.280 nan 0.000 0.503 362 K N 1.372 121.881 120.400 0.182 0.000 2.665 362 K HA 0.109 4.427 4.320 -0.002 0.000 0.196 362 K C 0.210 176.839 176.600 0.048 0.000 1.021 362 K CA -0.334 56.012 56.287 0.098 0.000 1.066 362 K CB 0.155 32.706 32.500 0.085 0.000 0.849 362 K HN 0.158 nan 8.250 nan 0.000 0.500 363 A N 2.200 125.041 122.820 0.034 0.000 2.451 363 A HA 0.153 4.472 4.320 -0.002 0.000 0.266 363 A C -1.451 176.136 177.584 0.004 0.000 1.119 363 A CA -1.357 50.676 52.037 -0.007 0.000 0.786 363 A CB 0.156 19.144 19.000 -0.019 0.000 1.061 363 A HN 0.059 nan 8.150 nan 0.000 0.503 364 P HA -0.182 nan 4.420 nan 0.000 0.203 364 P C 0.235 177.537 177.300 0.004 0.000 1.087 364 P CA 2.039 65.139 63.100 0.000 0.000 0.952 364 P CB -0.055 31.642 31.700 -0.006 0.000 0.758 365 N N -3.127 115.570 118.700 -0.005 0.000 3.379 365 N HA 0.559 5.298 4.740 -0.002 0.000 0.350 365 N C 0.725 176.218 175.510 -0.029 0.000 1.553 365 N CA -0.262 52.788 53.050 0.000 0.000 0.712 365 N CB -0.345 38.150 38.487 0.014 0.000 1.880 365 N HN -0.031 nan 8.380 nan 0.000 0.648 366 A N 0.044 122.841 122.820 -0.038 0.000 1.854 366 A HA -0.099 4.220 4.320 -0.002 0.000 0.214 366 A C 1.971 179.311 177.584 -0.407 0.000 1.192 366 A CA 1.712 53.681 52.037 -0.114 0.000 0.611 366 A CB -1.044 17.967 19.000 0.019 0.000 0.832 366 A HN 0.716 nan 8.150 nan 0.000 0.442 367 K N -0.362 119.576 120.400 -0.770 0.000 2.049 367 K HA -0.317 4.002 4.320 -0.002 0.000 0.219 367 K C 1.967 178.311 176.600 -0.426 0.000 1.056 367 K CA 2.296 57.880 56.287 -1.172 0.000 0.946 367 K CB -0.250 32.035 32.500 -0.359 0.000 0.723 367 K HN 0.433 nan 8.250 nan 0.000 0.453 368 E N 0.486 120.565 120.200 -0.202 0.000 2.065 368 E HA -0.231 4.117 4.350 -0.002 0.000 0.201 368 E C 1.916 178.486 176.600 -0.050 0.000 1.016 368 E CA 1.724 58.072 56.400 -0.085 0.000 0.818 368 E CB -0.248 29.418 29.700 -0.057 0.000 0.749 368 E HN 0.395 nan 8.360 nan 0.000 0.453 369 L N -0.294 120.912 121.223 -0.029 0.000 1.970 369 L HA -0.260 4.078 4.340 -0.002 0.000 0.212 369 L C 2.382 179.344 176.870 0.153 0.000 1.071 369 L CA 2.354 57.259 54.840 0.108 0.000 0.751 369 L CB -0.497 41.650 42.059 0.147 0.000 0.889 369 L HN 0.284 nan 8.230 nan 0.000 0.432 370 H N 0.133 119.180 119.070 -0.038 0.000 2.265 370 H HA -0.214 4.340 4.556 -0.002 0.000 0.295 370 H C 2.126 177.494 175.328 0.067 0.000 1.084 370 H CA 2.473 58.526 56.048 0.009 0.000 1.261 370 H CB -0.160 29.574 29.762 -0.047 0.000 1.360 370 H HN 0.503 nan 8.280 nan 0.000 0.487 371 E N -0.507 119.704 120.200 0.018 0.000 2.171 371 E HA -0.245 4.103 4.350 -0.002 0.000 0.197 371 E C 2.126 178.729 176.600 0.005 0.000 0.997 371 E CA 1.370 57.773 56.400 0.005 0.000 0.810 371 E CB -0.039 29.692 29.700 0.051 0.000 0.738 371 E HN 0.581 nan 8.360 nan 0.000 0.467 372 E N 0.838 121.070 120.200 0.054 0.000 2.112 372 E HA -0.125 4.224 4.350 -0.002 0.000 0.190 372 E C 2.123 178.855 176.600 0.220 0.000 0.979 372 E CA 1.848 58.323 56.400 0.125 0.000 0.814 372 E CB -0.201 29.552 29.700 0.088 0.000 0.762 372 E HN 0.280 nan 8.360 nan 0.000 0.460 373 T N -1.718 112.963 114.554 0.212 0.000 2.708 373 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 373 T C 2.016 176.717 174.700 0.003 0.000 1.037 373 T CA 1.412 63.573 62.100 0.101 0.000 1.146 373 T CB -0.904 67.930 68.868 -0.057 0.000 0.865 373 T HN 0.016 nan 8.240 nan 0.000 0.435 374 V N 2.014 121.871 119.914 -0.095 0.000 2.594 374 V HA -0.096 4.023 4.120 -0.002 0.000 0.253 374 V C 2.922 179.003 176.094 -0.021 0.000 1.069 374 V CA 2.033 64.307 62.300 -0.043 0.000 1.082 374 V CB -0.834 30.933 31.823 -0.094 0.000 0.680 374 V HN 0.567 nan 8.190 nan 0.000 0.469 375 R N 0.006 120.512 120.500 0.010 0.000 2.100 375 R HA -0.055 4.283 4.340 -0.002 0.000 0.220 375 R C 2.313 178.660 176.300 0.079 0.000 1.091 375 R CA 1.071 57.187 56.100 0.027 0.000 0.986 375 R CB -0.159 30.164 30.300 0.038 0.000 0.888 375 R HN 0.316 nan 8.270 nan 0.000 0.444 376 K N 0.635 121.114 120.400 0.132 0.000 2.211 376 K HA -0.083 4.236 4.320 -0.002 0.000 0.203 376 K C 2.073 178.762 176.600 0.147 0.000 1.050 376 K CA 0.961 57.356 56.287 0.181 0.000 0.945 376 K CB -0.030 32.648 32.500 0.297 0.000 0.732 376 K HN 0.265 nan 8.250 nan 0.000 0.451 377 L N 0.674 121.960 121.223 0.104 0.000 2.056 377 L HA -0.164 4.174 4.340 -0.002 0.000 0.207 377 L C 2.136 179.075 176.870 0.115 0.000 1.078 377 L CA 1.032 55.939 54.840 0.112 0.000 0.749 377 L CB -0.298 41.846 42.059 0.142 0.000 0.901 377 L HN 0.124 nan 8.230 nan 0.000 0.433 378 L N -0.869 120.396 121.223 0.070 0.000 2.376 378 L HA -0.049 4.290 4.340 -0.002 0.000 0.219 378 L C 2.246 179.201 176.870 0.143 0.000 1.133 378 L CA 0.622 55.499 54.840 0.061 0.000 0.816 378 L CB -0.520 41.503 42.059 -0.060 0.000 0.933 378 L HN 0.196 nan 8.230 nan 0.000 0.449 379 A N -0.881 122.001 122.820 0.102 0.000 2.343 379 A HA 0.184 4.502 4.320 -0.002 0.000 0.223 379 A C 2.070 179.539 177.584 -0.192 0.000 1.214 379 A CA -0.198 51.814 52.037 -0.041 0.000 0.900 379 A CB -0.066 19.022 19.000 0.147 0.000 0.942 379 A HN 0.244 nan 8.150 nan 0.000 0.507 380 L N 0.170 121.419 121.223 0.044 0.000 2.089 380 L HA -0.312 4.027 4.340 -0.002 0.000 0.213 380 L C 2.630 179.449 176.870 -0.084 0.000 1.079 380 L CA 2.144 57.024 54.840 0.067 0.000 0.758 380 L CB -0.547 41.576 42.059 0.106 0.000 0.891 380 L HN 0.883 nan 8.230 nan 0.000 0.433 381 H N -2.322 116.698 119.070 -0.083 0.000 2.492 381 H HA -0.205 4.349 4.556 -0.003 0.000 0.296 381 H C 1.916 177.126 175.328 -0.197 0.000 1.095 381 H CA 1.627 57.594 56.048 -0.135 0.000 1.281 381 H CB -0.339 29.329 29.762 -0.156 0.000 1.374 381 H HN 0.334 nan 8.280 nan 0.000 0.545 382 M N -0.807 118.235 119.600 -0.930 0.000 2.534 382 M HA 0.133 4.611 4.480 -0.002 0.000 0.263 382 M C 0.696 176.624 176.300 -0.621 0.000 1.152 382 M CA 0.580 55.382 55.300 -0.830 0.000 1.145 382 M CB 0.393 32.233 32.600 -1.268 0.000 1.333 382 M HN 0.236 nan 8.290 nan 0.000 0.477 383 Y N -0.223 119.978 120.300 -0.165 0.000 2.737 383 Y HA 0.087 4.636 4.550 -0.002 0.000 0.190 383 Y C 1.870 177.755 175.900 -0.025 0.000 0.946 383 Y CA -0.337 57.715 58.100 -0.080 0.000 1.347 383 Y CB -0.640 37.782 38.460 -0.062 0.000 1.071 383 Y HN -0.075 nan 8.280 nan 0.000 0.460 384 D N -0.060 120.464 120.400 0.206 0.000 2.133 384 D HA -0.196 4.443 4.640 -0.002 0.000 0.195 384 D C 1.939 178.295 176.300 0.094 0.000 0.997 384 D CA 1.695 55.777 54.000 0.137 0.000 0.840 384 D CB -0.602 40.281 40.800 0.138 0.000 0.947 384 D HN 0.287 nan 8.370 nan 0.000 0.452 385 C N 0.468 119.810 119.300 0.071 0.000 2.435 385 C HA 0.054 4.513 4.460 -0.002 0.000 0.279 385 C C 2.835 177.853 174.990 0.046 0.000 1.321 385 C CA 0.670 59.721 59.018 0.055 0.000 1.752 385 C CB -1.062 26.701 27.740 0.038 0.000 1.959 385 C HN 0.396 nan 8.230 nan 0.000 0.500 386 A N 0.850 123.687 122.820 0.028 0.000 1.929 386 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 386 A C 2.242 179.864 177.584 0.064 0.000 1.176 386 A CA 1.562 53.619 52.037 0.034 0.000 0.628 386 A CB -0.568 18.434 19.000 0.004 0.000 0.816 386 A HN 0.686 nan 8.150 nan 0.000 0.444 387 R N -0.021 120.520 120.500 0.069 0.000 2.070 387 R HA -0.065 4.274 4.340 -0.002 0.000 0.233 387 R C 2.241 178.594 176.300 0.089 0.000 1.137 387 R CA 1.748 57.898 56.100 0.083 0.000 0.945 387 R CB -0.617 29.735 30.300 0.086 0.000 0.845 387 R HN 0.316 nan 8.270 nan 0.000 0.430 388 A N 1.670 124.540 122.820 0.084 0.000 1.865 388 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 388 A C 2.166 179.801 177.584 0.084 0.000 1.191 388 A CA 1.729 53.816 52.037 0.084 0.000 0.623 388 A CB -1.096 17.955 19.000 0.085 0.000 0.826 388 A HN 0.641 nan 8.150 nan 0.000 0.444 389 N N -0.184 118.565 118.700 0.081 0.000 2.039 389 N HA -0.167 4.571 4.740 -0.002 0.000 0.193 389 N C 1.738 177.303 175.510 0.091 0.000 1.044 389 N CA 1.829 54.928 53.050 0.082 0.000 0.847 389 N CB -0.227 38.303 38.487 0.071 0.000 1.030 389 N HN 0.535 nan 8.380 nan 0.000 0.422 390 K N 0.371 120.831 120.400 0.101 0.000 2.097 390 K HA -0.008 4.310 4.320 -0.002 0.000 0.205 390 K C 2.095 178.771 176.600 0.127 0.000 1.050 390 K CA 1.105 57.467 56.287 0.125 0.000 0.938 390 K CB -0.110 32.469 32.500 0.133 0.000 0.718 390 K HN 0.211 nan 8.250 nan 0.000 0.442 391 A N 1.058 123.953 122.820 0.125 0.000 1.969 391 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 391 A C 2.070 179.716 177.584 0.103 0.000 1.169 391 A CA 1.181 53.309 52.037 0.151 0.000 0.635 391 A CB -0.219 18.870 19.000 0.149 0.000 0.810 391 A HN 0.104 nan 8.150 nan 0.000 0.445 392 M N -0.881 118.767 119.600 0.079 0.000 2.160 392 M HA 0.020 4.499 4.480 -0.002 0.000 0.264 392 M C 2.210 178.545 176.300 0.059 0.000 1.073 392 M CA 1.307 56.644 55.300 0.061 0.000 1.142 392 M CB -1.652 30.980 32.600 0.054 0.000 1.358 392 M HN 0.312 nan 8.290 nan 0.000 0.422 393 S N 1.043 116.783 115.700 0.067 0.000 2.442 393 S HA -0.010 4.459 4.470 -0.002 0.000 0.236 393 S C 1.965 176.606 174.600 0.069 0.000 1.007 393 S CA 0.964 59.214 58.200 0.084 0.000 0.965 393 S CB -0.295 62.974 63.200 0.115 0.000 0.773 393 S HN 0.528 nan 8.310 nan 0.000 0.504 394 A N -0.452 122.300 122.820 -0.113 0.000 2.076 394 A HA -0.102 4.217 4.320 -0.002 0.000 0.220 394 A C 1.327 178.381 177.584 -0.884 0.000 1.160 394 A CA 1.059 52.703 52.037 -0.655 0.000 0.653 394 A CB -0.512 17.834 19.000 -1.090 0.000 0.801 394 A HN 0.754 nan 8.150 nan 0.000 0.455 395 W N -1.822 119.369 121.300 -0.182 0.000 2.862 395 W HA 0.435 5.094 4.660 -0.002 0.000 0.376 395 W C 1.247 177.725 176.519 -0.068 0.000 1.028 395 W CA 0.312 57.560 57.345 -0.161 0.000 1.757 395 W CB 0.345 29.644 29.460 -0.267 0.000 1.128 395 W HN 0.513 nan 8.180 nan 0.000 0.566 396 G N 1.252 110.105 108.800 0.088 0.000 2.212 396 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.255 396 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.255 396 G C -0.616 174.325 174.900 0.068 0.000 1.062 396 G CA -0.066 45.081 45.100 0.078 0.000 0.815 396 G HN 0.051 nan 8.290 nan 0.000 0.497 397 V N 0.180 120.132 119.914 0.062 0.000 2.495 397 V HA 0.564 4.682 4.120 -0.002 0.000 0.298 397 V C 0.416 176.541 176.094 0.053 0.000 1.031 397 V CA -0.773 61.550 62.300 0.039 0.000 0.871 397 V CB 1.948 33.770 31.823 -0.002 0.000 0.988 397 V HN 0.482 nan 8.190 nan 0.000 0.432 398 E N 3.447 123.684 120.200 0.062 0.000 2.227 398 E HA 0.651 5.000 4.350 -0.002 0.000 0.282 398 E C -0.441 176.210 176.600 0.085 0.000 1.015 398 E CA -0.555 55.891 56.400 0.075 0.000 0.823 398 E CB 1.494 31.242 29.700 0.080 0.000 1.081 398 E HN 0.837 nan 8.360 nan 0.000 0.396 399 A N 5.423 128.299 122.820 0.093 0.000 2.288 399 A HA 0.495 4.814 4.320 -0.002 0.000 0.320 399 A C -0.544 177.120 177.584 0.133 0.000 1.217 399 A CA -0.722 51.377 52.037 0.103 0.000 0.840 399 A CB 0.732 19.787 19.000 0.091 0.000 1.179 399 A HN 0.702 nan 8.150 nan 0.000 0.504 400 R N 1.039 121.627 120.500 0.147 0.000 2.532 400 R HA 0.569 4.908 4.340 -0.002 0.000 0.295 400 R C -0.909 175.493 176.300 0.170 0.000 0.968 400 R CA -0.745 55.477 56.100 0.204 0.000 0.916 400 R CB 1.925 32.370 30.300 0.242 0.000 1.124 400 R HN 0.619 nan 8.270 nan 0.000 0.463 401 V N 0.013 120.052 119.914 0.208 0.000 2.313 401 V HA 0.268 4.387 4.120 -0.002 0.000 0.262 401 V C -2.247 173.846 176.094 -0.003 0.000 1.011 401 V CA -1.838 60.534 62.300 0.121 0.000 0.858 401 V CB 1.041 32.954 31.823 0.150 0.000 1.104 401 V HN 0.584 nan 8.190 nan 0.000 0.456 402 P HA -0.115 nan 4.420 nan 0.000 0.217 402 P C 1.407 178.396 177.300 -0.517 0.000 1.148 402 P CA 1.421 64.013 63.100 -0.846 0.000 0.828 402 P CB 0.048 31.133 31.700 -1.025 0.000 0.783 403 F N -0.759 118.987 119.950 -0.341 0.000 2.307 403 F HA -0.098 4.427 4.527 -0.002 0.000 0.301 403 F C 2.054 177.904 175.800 0.083 0.000 1.076 403 F CA 1.158 59.011 58.000 -0.246 0.000 1.383 403 F CB -0.843 38.104 39.000 -0.089 0.000 1.055 403 F HN -0.144 nan 8.300 nan 0.000 0.526 404 L N -1.195 120.177 121.223 0.249 0.000 2.607 404 L HA 0.050 4.388 4.340 -0.002 0.000 0.228 404 L C 0.762 177.882 176.870 0.417 0.000 1.123 404 L CA -0.141 54.884 54.840 0.308 0.000 0.890 404 L CB -0.508 41.685 42.059 0.223 0.000 1.103 404 L HN -0.025 nan 8.230 nan 0.000 0.468 405 D N 1.859 122.461 120.400 0.336 0.000 2.506 405 D HA -0.141 4.498 4.640 -0.002 0.000 0.234 405 D C 0.963 177.496 176.300 0.388 0.000 1.143 405 D CA 0.461 54.688 54.000 0.378 0.000 0.871 405 D CB 1.174 42.111 40.800 0.228 0.000 1.190 405 D HN 0.071 nan 8.370 nan 0.000 0.459 406 K N 3.253 123.774 120.400 0.202 0.000 2.057 406 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 406 K C 1.915 178.632 176.600 0.194 0.000 1.049 406 K CA 1.046 57.322 56.287 -0.017 0.000 0.931 406 K CB 0.171 32.402 32.500 -0.448 0.000 0.714 406 K HN 0.325 nan 8.250 nan 0.000 0.440 407 K N -0.330 120.183 120.400 0.188 0.000 2.007 407 K HA -0.124 4.194 4.320 -0.002 0.000 0.206 407 K C 2.011 178.721 176.600 0.184 0.000 1.047 407 K CA 1.375 57.771 56.287 0.181 0.000 0.937 407 K CB -0.263 32.334 32.500 0.160 0.000 0.718 407 K HN 0.095 nan 8.250 nan 0.000 0.438 408 F N 2.075 122.072 119.950 0.078 0.000 2.154 408 F HA -0.234 4.292 4.527 -0.003 0.000 0.301 408 F C 1.684 177.506 175.800 0.037 0.000 1.087 408 F CA 1.366 59.395 58.000 0.048 0.000 1.274 408 F CB -0.206 38.799 39.000 0.008 0.000 1.009 408 F HN -0.021 nan 8.300 nan 0.000 0.485 409 L N -0.017 121.247 121.223 0.068 0.000 2.079 409 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 409 L C 2.074 178.752 176.870 -0.321 0.000 1.081 409 L CA 1.464 56.220 54.840 -0.140 0.000 0.752 409 L CB -0.846 41.320 42.059 0.179 0.000 0.896 409 L HN 0.066 nan 8.230 nan 0.000 0.433 410 D N -0.682 119.703 120.400 -0.024 0.000 2.218 410 D HA -0.141 4.497 4.640 -0.002 0.000 0.204 410 D C 2.200 178.424 176.300 -0.127 0.000 0.976 410 D CA 1.027 55.047 54.000 0.034 0.000 0.853 410 D CB 0.049 40.983 40.800 0.223 0.000 0.939 410 D HN 0.155 nan 8.370 nan 0.000 0.481 411 V N 0.676 120.450 119.914 -0.233 0.000 2.492 411 V HA -0.004 4.115 4.120 -0.002 0.000 0.241 411 V C 2.423 178.306 176.094 -0.351 0.000 1.041 411 V CA 1.193 63.361 62.300 -0.220 0.000 1.057 411 V CB -0.477 31.247 31.823 -0.164 0.000 0.711 411 V HN 0.135 nan 8.190 nan 0.000 0.468 412 A N -0.018 122.397 122.820 -0.675 0.000 1.948 412 A HA -0.210 4.108 4.320 -0.002 0.000 0.220 412 A C 2.022 179.264 177.584 -0.571 0.000 1.177 412 A CA 1.943 53.549 52.037 -0.718 0.000 0.636 412 A CB -0.380 17.888 19.000 -1.220 0.000 0.815 412 A HN 0.437 nan 8.150 nan 0.000 0.449 413 M N -1.742 117.460 119.600 -0.664 0.000 2.495 413 M HA 0.205 4.683 4.480 -0.002 0.000 0.237 413 M C 1.512 177.639 176.300 -0.289 0.000 1.131 413 M CA 0.597 55.503 55.300 -0.657 0.000 1.032 413 M CB -0.539 31.093 32.600 -1.614 0.000 1.513 413 M HN 0.349 nan 8.290 nan 0.000 0.488 414 R N 0.352 120.731 120.500 -0.201 0.000 2.308 414 R HA 0.253 4.592 4.340 -0.002 0.000 0.202 414 R C 0.961 177.252 176.300 -0.015 0.000 0.898 414 R CA -0.116 55.965 56.100 -0.031 0.000 1.046 414 R CB 0.319 30.631 30.300 0.020 0.000 1.026 414 R HN 0.389 nan 8.270 nan 0.000 0.512 415 I N -1.857 118.691 120.570 -0.037 0.000 3.378 415 I HA 0.070 4.239 4.170 -0.002 0.000 0.284 415 I C 0.176 176.310 176.117 0.028 0.000 1.157 415 I CA -0.416 60.889 61.300 0.009 0.000 1.193 415 I CB 0.361 38.380 38.000 0.033 0.000 1.461 415 I HN -0.151 nan 8.210 nan 0.000 0.674 416 N N 2.367 121.096 118.700 0.049 0.000 2.430 416 N HA 0.228 4.967 4.740 -0.002 0.000 0.265 416 N C -1.822 173.741 175.510 0.087 0.000 1.100 416 N CA -1.567 51.520 53.050 0.063 0.000 0.961 416 N CB 1.433 39.956 38.487 0.060 0.000 1.075 416 N HN 0.448 nan 8.380 nan 0.000 0.478 417 P HA -0.156 nan 4.420 nan 0.000 0.219 417 P C 1.177 178.538 177.300 0.103 0.000 1.146 417 P CA 0.922 64.097 63.100 0.125 0.000 0.808 417 P CB 0.483 32.274 31.700 0.151 0.000 0.779 418 Q N 0.711 120.571 119.800 0.100 0.000 2.096 418 Q HA -0.191 4.147 4.340 -0.002 0.000 0.208 418 Q C 1.687 177.727 176.000 0.066 0.000 0.993 418 Q CA 1.696 57.545 55.803 0.077 0.000 0.862 418 Q CB -1.142 27.640 28.738 0.073 0.000 0.915 418 Q HN 0.369 nan 8.270 nan 0.000 0.416 419 D N -0.220 120.226 120.400 0.077 0.000 2.309 419 D HA -0.135 4.504 4.640 -0.002 0.000 0.212 419 D C 1.356 177.720 176.300 0.106 0.000 0.968 419 D CA 0.676 54.727 54.000 0.085 0.000 0.882 419 D CB 0.150 41.007 40.800 0.095 0.000 0.918 419 D HN 0.323 nan 8.370 nan 0.000 0.503 420 K N -0.039 120.426 120.400 0.109 0.000 2.314 420 K HA 0.060 4.379 4.320 -0.002 0.000 0.198 420 K C 1.128 177.780 176.600 0.087 0.000 1.045 420 K CA -0.081 56.277 56.287 0.120 0.000 0.988 420 K CB 0.243 32.811 32.500 0.114 0.000 0.783 420 K HN 0.125 nan 8.250 nan 0.000 0.484 421 M N 1.489 121.128 119.600 0.066 0.000 2.248 421 M HA -0.065 4.413 4.480 -0.002 0.000 0.343 421 M C 0.596 176.886 176.300 -0.016 0.000 1.243 421 M CA 0.519 55.839 55.300 0.032 0.000 1.025 421 M CB -0.493 32.119 32.600 0.019 0.000 1.759 421 M HN 0.096 nan 8.290 nan 0.000 0.452 427 M N 2.569 122.318 119.600 0.248 0.000 2.211 427 M HA 0.237 4.716 4.480 -0.002 0.000 0.356 427 M C 0.916 177.346 176.300 0.216 0.000 1.216 427 M CA 0.040 55.528 55.300 0.313 0.000 1.134 427 M CB 1.197 34.087 32.600 0.485 0.000 1.564 427 M HN 0.612 nan 8.290 nan 0.000 0.463 428 E N 2.471 122.795 120.200 0.206 0.000 2.110 428 E HA -0.271 4.078 4.350 -0.002 0.000 0.225 428 E C -0.049 176.595 176.600 0.074 0.000 1.063 428 E CA 2.076 58.565 56.400 0.147 0.000 0.906 428 E CB -0.227 29.603 29.700 0.216 0.000 0.795 428 E HN 0.501 nan 8.360 nan 0.000 0.479 429 K N 0.159 120.583 120.400 0.041 0.000 3.109 429 K HA 0.206 4.524 4.320 -0.002 0.000 0.214 429 K C 0.536 177.144 176.600 0.013 0.000 1.196 429 K CA -0.156 56.119 56.287 -0.020 0.000 1.115 429 K CB 0.154 32.548 32.500 -0.177 0.000 1.103 429 K HN 0.178 nan 8.250 nan 0.000 0.467 430 H N 1.470 120.592 119.070 0.086 0.000 2.272 430 H HA -0.246 4.309 4.556 -0.002 0.000 0.289 430 H C 1.729 177.155 175.328 0.164 0.000 1.100 430 H CA 2.511 58.717 56.048 0.263 0.000 1.209 430 H CB 0.213 30.131 29.762 0.260 0.000 1.348 430 H HN 0.440 nan 8.280 nan 0.000 0.481 431 I N 0.794 121.536 120.570 0.285 0.000 2.181 431 I HA -0.273 3.895 4.170 -0.002 0.000 0.247 431 I C 2.472 178.615 176.117 0.043 0.000 1.081 431 I CA 1.351 62.763 61.300 0.186 0.000 1.340 431 I CB -0.713 37.387 38.000 0.168 0.000 1.036 431 I HN 0.272 nan 8.210 nan 0.000 0.417 432 L N 1.328 122.487 121.223 -0.107 0.000 2.027 432 L HA -0.123 4.215 4.340 -0.002 0.000 0.206 432 L C 2.713 179.518 176.870 -0.109 0.000 1.074 432 L CA 1.879 56.614 54.840 -0.175 0.000 0.745 432 L CB -0.944 40.827 42.059 -0.480 0.000 0.898 432 L HN 0.351 nan 8.230 nan 0.000 0.433 433 R N -0.634 119.653 120.500 -0.356 0.000 2.152 433 R HA -0.185 4.154 4.340 -0.002 0.000 0.232 433 R C 2.022 178.050 176.300 -0.453 0.000 1.117 433 R CA 1.364 57.040 56.100 -0.707 0.000 0.981 433 R CB -0.673 28.651 30.300 -1.626 0.000 0.870 433 R HN 0.509 nan 8.270 nan 0.000 0.451 434 E N 1.225 121.335 120.200 -0.150 0.000 2.001 434 E HA -0.187 4.162 4.350 -0.002 0.000 0.195 434 E C 1.964 178.576 176.600 0.020 0.000 1.002 434 E CA 2.032 58.494 56.400 0.103 0.000 0.819 434 E CB -0.068 29.750 29.700 0.198 0.000 0.769 434 E HN 0.397 nan 8.360 nan 0.000 0.454 435 C N -0.006 119.272 119.300 -0.035 0.000 2.403 435 C HA -0.138 4.321 4.460 -0.002 0.000 0.279 435 C C 1.994 176.692 174.990 -0.486 0.000 1.269 435 C CA 0.433 59.301 59.018 -0.251 0.000 1.774 435 C CB -1.225 26.302 27.740 -0.355 0.000 1.993 435 C HN 0.366 nan 8.230 nan 0.000 0.496 436 F N 0.369 120.324 119.950 0.008 0.000 2.639 436 F HA 0.155 4.681 4.527 -0.002 0.000 0.302 436 F C 1.975 177.856 175.800 0.134 0.000 1.097 436 F CA -0.099 57.967 58.000 0.109 0.000 1.294 436 F CB -0.653 38.319 39.000 -0.046 0.000 1.027 436 F HN 0.239 nan 8.300 nan 0.000 0.550 437 E N 1.439 121.709 120.200 0.117 0.000 2.108 437 E HA -0.315 4.033 4.350 -0.002 0.000 0.203 437 E C 2.312 178.974 176.600 0.104 0.000 1.022 437 E CA 1.579 58.026 56.400 0.079 0.000 0.823 437 E CB -0.028 29.745 29.700 0.122 0.000 0.744 437 E HN 0.377 nan 8.360 nan 0.000 0.456 438 A N -0.514 122.352 122.820 0.076 0.000 2.234 438 A HA -0.157 4.161 4.320 -0.002 0.000 0.216 438 A C 1.506 179.065 177.584 -0.042 0.000 1.167 438 A CA 1.058 53.087 52.037 -0.015 0.000 0.698 438 A CB -0.582 18.354 19.000 -0.108 0.000 0.779 438 A HN 0.422 nan 8.150 nan 0.000 0.475 439 Y N -0.635 119.723 120.300 0.097 0.000 2.201 439 Y HA 0.232 4.780 4.550 -0.002 0.000 0.292 439 Y C 1.011 177.009 175.900 0.163 0.000 1.119 439 Y CA 0.351 58.539 58.100 0.146 0.000 1.127 439 Y CB -0.170 38.385 38.460 0.157 0.000 1.019 439 Y HN 0.149 nan 8.280 nan 0.000 0.514 440 L N 0.334 121.635 121.223 0.130 0.000 2.416 440 L HA 0.382 4.720 4.340 -0.002 0.000 0.263 440 L C -2.410 174.242 176.870 -0.364 0.000 1.065 440 L CA -2.287 52.400 54.840 -0.255 0.000 0.798 440 L CB 0.063 42.018 42.059 -0.173 0.000 1.267 440 L HN -0.188 nan 8.230 nan 0.000 0.467 441 P HA 0.127 nan 4.420 nan 0.000 0.282 441 P C 0.109 177.334 177.300 -0.125 0.000 1.262 441 P CA -0.341 62.583 63.100 -0.292 0.000 0.773 441 P CB 1.323 32.862 31.700 -0.267 0.000 0.879 442 A N 3.697 126.505 122.820 -0.019 0.000 2.023 442 A HA -0.284 4.035 4.320 -0.002 0.000 0.223 442 A C 2.091 179.743 177.584 0.112 0.000 1.180 442 A CA 2.683 54.780 52.037 0.100 0.000 0.659 442 A CB -1.738 17.351 19.000 0.150 0.000 0.817 442 A HN 0.606 nan 8.150 nan 0.000 0.466 443 S N -0.388 115.336 115.700 0.040 0.000 2.383 443 S HA -0.141 4.328 4.470 -0.002 0.000 0.229 443 S C 1.659 176.266 174.600 0.011 0.000 1.030 443 S CA 1.548 59.771 58.200 0.038 0.000 1.002 443 S CB -0.809 62.396 63.200 0.008 0.000 0.829 443 S HN 0.399 nan 8.310 nan 0.000 0.467 444 V N 1.904 121.787 119.914 -0.052 0.000 2.649 444 V HA 0.078 4.196 4.120 -0.002 0.000 0.248 444 V C 2.817 178.810 176.094 -0.168 0.000 1.054 444 V CA 1.118 63.359 62.300 -0.097 0.000 1.073 444 V CB -1.308 30.436 31.823 -0.131 0.000 0.699 444 V HN 0.577 nan 8.190 nan 0.000 0.463 445 A N -0.582 122.103 122.820 -0.226 0.000 1.930 445 A HA -0.117 4.201 4.320 -0.002 0.000 0.217 445 A C 0.855 177.899 177.584 -0.900 0.000 1.175 445 A CA 1.003 52.694 52.037 -0.577 0.000 0.627 445 A CB -0.370 18.314 19.000 -0.527 0.000 0.815 445 A HN 0.703 nan 8.150 nan 0.000 0.443 446 W N -1.260 120.010 121.300 -0.049 0.000 2.492 446 W HA 0.661 5.319 4.660 -0.002 0.000 0.287 446 W C 0.342 176.851 176.519 -0.017 0.000 1.008 446 W CA -0.130 57.191 57.345 -0.040 0.000 1.557 446 W CB 0.244 29.677 29.460 -0.045 0.000 1.419 446 W HN 0.384 nan 8.180 nan 0.000 0.408 447 R N 0.445 121.008 120.500 0.105 0.000 3.228 447 R HA 1.043 5.382 4.340 -0.002 0.000 0.229 447 R C -0.226 176.125 176.300 0.085 0.000 1.583 447 R CA 0.271 56.416 56.100 0.076 0.000 1.035 447 R CB 0.170 30.484 30.300 0.023 0.000 1.696 447 R HN 0.686 nan 8.270 nan 0.000 0.523 455 G N 1.090 109.983 108.800 0.154 0.000 2.459 455 G HA2 0.042 4.001 3.960 -0.002 0.000 0.213 455 G HA3 0.042 4.001 3.960 -0.002 0.000 0.213 455 G C 1.333 176.317 174.900 0.139 0.000 1.155 455 G CA 0.911 46.090 45.100 0.132 0.000 0.811 455 G HN 0.189 nan 8.290 nan 0.000 0.534 456 V N 0.333 120.346 119.914 0.165 0.000 3.541 456 V HA 0.491 4.609 4.120 -0.002 0.000 0.267 456 V C 0.956 177.123 176.094 0.121 0.000 1.213 456 V CA 1.360 63.759 62.300 0.164 0.000 1.149 456 V CB -0.387 31.558 31.823 0.204 0.000 0.822 456 V HN 0.828 nan 8.190 nan 0.000 0.462 457 G N -0.885 108.004 108.800 0.148 0.000 3.239 457 G HA2 -0.158 3.800 3.960 -0.002 0.000 0.666 457 G HA3 -0.158 3.800 3.960 -0.002 0.000 0.666 457 G C -0.182 174.805 174.900 0.146 0.000 1.313 457 G CA -0.168 45.000 45.100 0.113 0.000 1.001 457 G HN 0.595 nan 8.290 nan 0.000 0.573 458 Y N 1.748 122.110 120.300 0.104 0.000 2.002 458 Y HA -0.241 4.307 4.550 -0.002 0.000 0.268 458 Y C 2.859 178.829 175.900 0.117 0.000 1.177 458 Y CA 2.838 60.997 58.100 0.098 0.000 1.111 458 Y CB -1.083 37.412 38.460 0.058 0.000 0.952 458 Y HN 1.238 nan 8.280 nan 0.000 0.491 459 S N 0.762 116.099 115.700 -0.603 0.000 2.461 459 S HA -0.293 4.176 4.470 -0.002 0.000 0.246 459 S C 1.796 176.382 174.600 -0.025 0.000 1.007 459 S CA 1.186 59.148 58.200 -0.396 0.000 0.976 459 S CB -1.546 61.298 63.200 -0.593 0.000 0.763 459 S HN 0.805 nan 8.310 nan 0.000 0.508 460 W N 1.858 123.076 121.300 -0.136 0.000 2.381 460 W HA -0.085 4.574 4.660 -0.002 0.000 0.323 460 W C 1.919 178.465 176.519 0.045 0.000 1.194 460 W CA 1.055 58.392 57.345 -0.014 0.000 1.296 460 W CB -0.390 29.115 29.460 0.076 0.000 1.175 460 W HN 0.290 nan 8.180 nan 0.000 0.465 461 I N 1.255 121.759 120.570 -0.109 0.000 2.423 461 I HA -0.315 3.853 4.170 -0.002 0.000 0.254 461 I C 1.951 177.973 176.117 -0.158 0.000 1.151 461 I CA 1.521 62.669 61.300 -0.253 0.000 1.421 461 I CB -0.698 37.280 38.000 -0.036 0.000 1.079 461 I HN 0.015 nan 8.210 nan 0.000 0.431 462 D N 0.659 121.024 120.400 -0.058 0.000 2.084 462 D HA -0.142 4.496 4.640 -0.002 0.000 0.194 462 D C 2.222 178.479 176.300 -0.072 0.000 0.990 462 D CA 1.756 55.741 54.000 -0.025 0.000 0.826 462 D CB -0.367 40.452 40.800 0.032 0.000 0.971 462 D HN 0.227 nan 8.370 nan 0.000 0.453 463 T N 1.203 115.701 114.554 -0.093 0.000 2.759 463 T HA -0.141 4.207 4.350 -0.002 0.000 0.269 463 T C 1.882 176.490 174.700 -0.154 0.000 1.042 463 T CA 0.394 62.440 62.100 -0.090 0.000 1.140 463 T CB -0.253 68.589 68.868 -0.044 0.000 0.864 463 T HN -0.007 nan 8.240 nan 0.000 0.455 464 L N 1.386 122.432 121.223 -0.295 0.000 1.989 464 L HA -0.085 4.254 4.340 -0.002 0.000 0.211 464 L C 2.369 179.142 176.870 -0.162 0.000 1.071 464 L CA 1.733 56.390 54.840 -0.305 0.000 0.749 464 L CB -0.700 41.082 42.059 -0.461 0.000 0.890 464 L HN 0.203 nan 8.230 nan 0.000 0.431 465 K N -0.893 119.427 120.400 -0.134 0.000 2.032 465 K HA -0.230 4.088 4.320 -0.002 0.000 0.209 465 K C 2.034 178.589 176.600 -0.075 0.000 1.048 465 K CA 1.565 57.797 56.287 -0.092 0.000 0.927 465 K CB -0.246 32.216 32.500 -0.063 0.000 0.712 465 K HN 0.405 nan 8.250 nan 0.000 0.441 466 E N 0.784 120.947 120.200 -0.062 0.000 2.058 466 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 466 E C 2.043 178.618 176.600 -0.042 0.000 0.997 466 E CA 1.248 57.622 56.400 -0.042 0.000 0.801 466 E CB 0.106 29.789 29.700 -0.028 0.000 0.746 466 E HN 0.033 nan 8.360 nan 0.000 0.450 467 V N 1.004 120.889 119.914 -0.048 0.000 2.343 467 V HA -0.281 3.837 4.120 -0.002 0.000 0.247 467 V C 2.364 178.433 176.094 -0.042 0.000 1.051 467 V CA 1.823 64.102 62.300 -0.034 0.000 1.036 467 V CB -0.706 31.102 31.823 -0.025 0.000 0.654 467 V HN 0.374 nan 8.190 nan 0.000 0.451 468 A N -0.163 122.613 122.820 -0.072 0.000 1.969 468 A HA -0.052 4.266 4.320 -0.002 0.000 0.218 468 A C 2.401 179.943 177.584 -0.070 0.000 1.169 468 A CA 1.855 53.839 52.037 -0.089 0.000 0.635 468 A CB -0.631 18.279 19.000 -0.148 0.000 0.810 468 A HN 0.563 nan 8.150 nan 0.000 0.445 469 A N -0.876 121.907 122.820 -0.062 0.000 1.930 469 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 469 A C 2.118 179.674 177.584 -0.046 0.000 1.175 469 A CA 1.660 53.664 52.037 -0.054 0.000 0.627 469 A CB -0.470 18.503 19.000 -0.044 0.000 0.815 469 A HN 0.636 nan 8.150 nan 0.000 0.443 470 Q N -0.633 119.146 119.800 -0.036 0.000 1.917 470 Q HA -0.228 4.111 4.340 -0.002 0.000 0.205 470 Q C 2.422 178.407 176.000 -0.026 0.000 0.988 470 Q CA 1.992 57.780 55.803 -0.025 0.000 0.851 470 Q CB -0.248 28.481 28.738 -0.015 0.000 0.916 470 Q HN 0.757 nan 8.270 nan 0.000 0.424 471 Q N -0.349 119.440 119.800 -0.018 0.000 2.112 471 Q HA -0.114 4.225 4.340 -0.002 0.000 0.206 471 Q C 0.194 176.185 176.000 -0.016 0.000 0.987 471 Q CA 0.776 56.576 55.803 -0.005 0.000 0.858 471 Q CB 0.011 28.758 28.738 0.014 0.000 0.905 471 Q HN 0.156 nan 8.270 nan 0.000 0.420 472 V N 1.749 121.633 119.914 -0.049 0.000 2.465 472 V HA 0.129 4.248 4.120 -0.002 0.000 0.279 472 V C 0.281 176.287 176.094 -0.147 0.000 1.045 472 V CA -0.516 61.711 62.300 -0.121 0.000 0.938 472 V CB 1.455 33.176 31.823 -0.169 0.000 0.986 472 V HN 0.239 nan 8.190 nan 0.000 0.467 473 S N 2.144 117.739 115.700 -0.176 0.000 2.632 473 S HA 0.220 4.689 4.470 -0.002 0.000 0.271 473 S C 0.688 175.191 174.600 -0.161 0.000 1.260 473 S CA -0.376 57.743 58.200 -0.135 0.000 1.010 473 S CB 1.307 64.447 63.200 -0.099 0.000 0.965 473 S HN 0.685 nan 8.310 nan 0.000 0.534 474 D N 0.649 120.985 120.400 -0.106 0.000 2.117 474 D HA -0.106 4.533 4.640 -0.002 0.000 0.197 474 D C 1.969 178.214 176.300 -0.092 0.000 0.987 474 D CA 1.515 55.461 54.000 -0.091 0.000 0.829 474 D CB -0.178 40.587 40.800 -0.059 0.000 0.961 474 D HN 0.760 nan 8.370 nan 0.000 0.460 475 Q N 0.091 119.841 119.800 -0.083 0.000 2.050 475 Q HA -0.213 4.125 4.340 -0.002 0.000 0.202 475 Q C 2.076 178.027 176.000 -0.081 0.000 0.980 475 Q CA 1.295 57.059 55.803 -0.065 0.000 0.840 475 Q CB 0.032 28.738 28.738 -0.052 0.000 0.898 475 Q HN 0.368 nan 8.270 nan 0.000 0.424 476 Q N 0.033 119.742 119.800 -0.152 0.000 2.077 476 Q HA -0.214 4.125 4.340 -0.002 0.000 0.206 476 Q C 2.200 178.033 176.000 -0.278 0.000 0.989 476 Q CA 1.534 57.199 55.803 -0.230 0.000 0.853 476 Q CB -0.225 28.214 28.738 -0.499 0.000 0.907 476 Q HN 0.330 nan 8.270 nan 0.000 0.418 477 L N 1.019 122.029 121.223 -0.355 0.000 2.201 477 L HA -0.151 4.188 4.340 -0.002 0.000 0.212 477 L C 2.026 178.883 176.870 -0.021 0.000 1.105 477 L CA 1.698 56.422 54.840 -0.193 0.000 0.775 477 L CB -0.296 41.662 42.059 -0.169 0.000 0.913 477 L HN 0.180 nan 8.230 nan 0.000 0.440 478 E N -1.065 119.121 120.200 -0.023 0.000 2.072 478 E HA -0.173 4.175 4.350 -0.002 0.000 0.191 478 E C 1.176 177.837 176.600 0.102 0.000 0.985 478 E CA 1.532 57.950 56.400 0.030 0.000 0.801 478 E CB 0.050 29.758 29.700 0.013 0.000 0.750 478 E HN 0.650 nan 8.360 nan 0.000 0.452 479 T N -2.612 112.025 114.554 0.138 0.000 3.186 479 T HA 0.433 4.781 4.350 -0.002 0.000 0.257 479 T C 1.399 176.296 174.700 0.329 0.000 1.029 479 T CA 0.282 62.565 62.100 0.304 0.000 0.916 479 T CB 0.856 69.860 68.868 0.227 0.000 1.041 479 T HN 0.137 nan 8.240 nan 0.000 0.562 480 A N 3.221 126.196 122.820 0.257 0.000 2.032 480 A HA -0.206 4.112 4.320 -0.002 0.000 0.221 480 A C 2.504 180.197 177.584 0.182 0.000 1.165 480 A CA 1.703 53.940 52.037 0.333 0.000 0.645 480 A CB -0.734 18.584 19.000 0.530 0.000 0.807 480 A HN 0.771 nan 8.150 nan 0.000 0.453 481 R N -1.940 118.584 120.500 0.040 0.000 2.193 481 R HA -0.090 4.248 4.340 -0.002 0.000 0.229 481 R C 1.440 177.603 176.300 -0.229 0.000 1.110 481 R CA 1.717 57.739 56.100 -0.130 0.000 0.988 481 R CB -0.645 29.477 30.300 -0.297 0.000 0.871 481 R HN 0.398 nan 8.270 nan 0.000 0.458 482 F N 1.062 121.015 119.950 0.005 0.000 2.293 482 F HA 0.134 4.657 4.527 -0.006 0.000 0.297 482 F C 2.781 178.527 175.800 -0.090 0.000 1.089 482 F CA 1.078 59.061 58.000 -0.029 0.000 1.377 482 F CB -0.125 38.857 39.000 -0.029 0.000 1.051 482 F HN -0.030 nan 8.300 nan 0.000 0.511 483 R N -0.925 119.571 120.500 -0.006 0.000 2.105 483 R HA 0.074 4.412 4.340 -0.002 0.000 0.214 483 R C -0.340 175.645 176.300 -0.526 0.000 1.091 483 R CA 0.777 56.663 56.100 -0.358 0.000 1.007 483 R CB 0.135 30.067 30.300 -0.613 0.000 0.912 483 R HN 0.112 nan 8.270 nan 0.000 0.450 484 F N 1.149 121.101 119.950 0.004 0.000 2.622 484 F HA 0.394 4.920 4.527 -0.001 0.000 0.338 484 F C -1.864 173.922 175.800 -0.022 0.000 1.334 484 F CA -2.717 55.264 58.000 -0.032 0.000 1.179 484 F CB 1.775 40.706 39.000 -0.116 0.000 1.471 484 F HN -0.047 nan 8.300 nan 0.000 0.576 485 P HA -0.237 nan 4.420 nan 0.000 0.216 485 P C 0.349 177.712 177.300 0.105 0.000 1.153 485 P CA 1.482 64.623 63.100 0.067 0.000 0.858 485 P CB 0.145 31.883 31.700 0.063 0.000 0.789 486 Y N 1.239 121.568 120.300 0.048 0.000 2.336 486 Y HA 0.317 4.866 4.550 -0.002 0.000 0.335 486 Y C 0.782 176.698 175.900 0.027 0.000 1.046 486 Y CA -0.616 57.508 58.100 0.040 0.000 1.198 486 Y CB -0.133 38.362 38.460 0.058 0.000 1.182 486 Y HN -0.125 nan 8.280 nan 0.000 0.502 487 N N 3.500 121.844 118.700 -0.593 0.000 2.738 487 N HA -0.197 4.541 4.740 -0.002 0.000 0.249 487 N C -0.927 174.490 175.510 -0.156 0.000 1.047 487 N CA 1.240 54.055 53.050 -0.392 0.000 0.707 487 N CB -0.900 37.420 38.487 -0.278 0.000 0.937 487 N HN 0.785 nan 8.380 nan 0.000 0.545 488 T N 1.348 115.846 114.554 -0.095 0.000 2.934 488 T HA 0.169 4.518 4.350 -0.002 0.000 0.306 488 T C -2.002 172.683 174.700 -0.025 0.000 1.042 488 T CA -0.533 61.557 62.100 -0.016 0.000 1.145 488 T CB 0.698 69.583 68.868 0.028 0.000 0.982 488 T HN 0.162 nan 8.240 nan 0.000 0.544 489 P HA 0.184 nan 4.420 nan 0.000 0.276 489 P C 0.792 178.130 177.300 0.062 0.000 1.230 489 P CA -0.341 62.760 63.100 0.003 0.000 0.776 489 P CB 0.518 32.212 31.700 -0.009 0.000 0.888 490 T N -1.934 112.638 114.554 0.029 0.000 3.069 490 T HA 0.222 4.571 4.350 -0.002 0.000 0.252 490 T C 0.577 175.284 174.700 0.012 0.000 1.053 490 T CA -0.080 62.032 62.100 0.020 0.000 0.964 490 T CB -0.255 68.612 68.868 -0.002 0.000 1.005 490 T HN 0.495 nan 8.240 nan 0.000 0.532 491 S N -0.413 115.297 115.700 0.016 0.000 2.661 491 S HA 0.528 4.996 4.470 -0.002 0.000 0.285 491 S C 0.406 175.005 174.600 -0.001 0.000 1.138 491 S CA -0.988 57.207 58.200 -0.008 0.000 0.855 491 S CB 2.218 65.404 63.200 -0.023 0.000 1.136 491 S HN 0.071 nan 8.310 nan 0.000 0.484 492 K N 0.576 120.951 120.400 -0.041 0.000 2.103 492 K HA 0.025 4.344 4.320 -0.002 0.000 0.204 492 K C 1.877 178.427 176.600 -0.082 0.000 1.052 492 K CA 1.109 57.365 56.287 -0.052 0.000 0.945 492 K CB -0.164 32.283 32.500 -0.088 0.000 0.722 492 K HN 0.722 nan 8.250 nan 0.000 0.443 493 E N 0.772 120.872 120.200 -0.166 0.000 2.072 493 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 493 E C 1.998 178.289 176.600 -0.516 0.000 0.985 493 E CA 0.903 57.071 56.400 -0.388 0.000 0.801 493 E CB 0.010 29.533 29.700 -0.296 0.000 0.750 493 E HN 0.296 nan 8.360 nan 0.000 0.452 494 A N 0.589 123.286 122.820 -0.204 0.000 1.883 494 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 494 A C 2.016 179.535 177.584 -0.108 0.000 1.186 494 A CA 1.653 53.638 52.037 -0.088 0.000 0.624 494 A CB -1.080 17.919 19.000 -0.002 0.000 0.822 494 A HN 0.520 nan 8.150 nan 0.000 0.444 495 Y N -0.110 120.087 120.300 -0.171 0.000 2.040 495 Y HA -0.282 4.267 4.550 -0.002 0.000 0.275 495 Y C 2.167 177.983 175.900 -0.139 0.000 1.171 495 Y CA 2.261 60.285 58.100 -0.127 0.000 1.123 495 Y CB -0.434 38.008 38.460 -0.029 0.000 0.963 495 Y HN 0.282 nan 8.280 nan 0.000 0.493 496 L N -0.535 120.711 121.223 0.038 0.000 2.043 496 L HA -0.295 4.044 4.340 -0.002 0.000 0.212 496 L C 1.981 178.844 176.870 -0.012 0.000 1.075 496 L CA 1.984 56.811 54.840 -0.023 0.000 0.752 496 L CB -1.145 40.823 42.059 -0.153 0.000 0.891 496 L HN 0.332 nan 8.230 nan 0.000 0.432 497 Y N -0.760 119.547 120.300 0.012 0.000 2.263 497 Y HA -0.083 4.465 4.550 -0.003 0.000 0.292 497 Y C 2.784 178.686 175.900 0.002 0.000 1.130 497 Y CA 1.162 59.285 58.100 0.039 0.000 1.179 497 Y CB -0.900 37.605 38.460 0.076 0.000 0.998 497 Y HN 0.201 nan 8.280 nan 0.000 0.532 498 R N 1.085 121.537 120.500 -0.080 0.000 2.120 498 R HA -0.124 4.215 4.340 -0.002 0.000 0.234 498 R C 1.836 177.892 176.300 -0.406 0.000 1.123 498 R CA 1.614 57.440 56.100 -0.455 0.000 0.975 498 R CB -0.427 29.264 30.300 -1.015 0.000 0.866 498 R HN 0.394 nan 8.270 nan 0.000 0.446 499 E N -0.447 119.593 120.200 -0.266 0.000 2.106 499 E HA -0.122 4.227 4.350 -0.002 0.000 0.192 499 E C 1.864 178.511 176.600 0.078 0.000 0.984 499 E CA 1.405 57.814 56.400 0.014 0.000 0.806 499 E CB -0.062 29.678 29.700 0.067 0.000 0.750 499 E HN 0.372 nan 8.360 nan 0.000 0.458 500 I N 0.242 120.867 120.570 0.092 0.000 2.233 500 I HA -0.233 3.936 4.170 -0.002 0.000 0.243 500 I C 2.203 178.378 176.117 0.096 0.000 1.093 500 I CA 0.745 62.099 61.300 0.092 0.000 1.380 500 I CB -0.250 37.828 38.000 0.130 0.000 1.067 500 I HN 0.082 nan 8.210 nan 0.000 0.413 501 F N 2.027 122.014 119.950 0.062 0.000 2.065 501 F HA -0.300 4.225 4.527 -0.003 0.000 0.298 501 F C 2.583 178.455 175.800 0.121 0.000 1.112 501 F CA 1.918 60.023 58.000 0.174 0.000 1.212 501 F CB -0.214 38.959 39.000 0.289 0.000 0.975 501 F HN 0.039 nan 8.300 nan 0.000 0.476 502 E N -0.075 120.270 120.200 0.241 0.000 2.153 502 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 502 E C 2.162 178.762 176.600 -0.001 0.000 0.988 502 E CA 1.297 57.792 56.400 0.158 0.000 0.811 502 E CB -0.336 29.540 29.700 0.293 0.000 0.746 502 E HN 0.644 nan 8.360 nan 0.000 0.466 503 E N 0.415 120.594 120.200 -0.035 0.000 2.072 503 E HA -0.128 4.220 4.350 -0.002 0.000 0.191 503 E C 2.214 178.676 176.600 -0.230 0.000 0.985 503 E CA 0.580 56.924 56.400 -0.093 0.000 0.801 503 E CB 0.122 29.779 29.700 -0.070 0.000 0.750 503 E HN 0.196 nan 8.360 nan 0.000 0.452 504 L N -0.749 120.230 121.223 -0.408 0.000 2.095 504 L HA -0.014 4.324 4.340 -0.002 0.000 0.204 504 L C 0.583 176.905 176.870 -0.914 0.000 1.080 504 L CA 0.578 54.964 54.840 -0.756 0.000 0.759 504 L CB 0.073 41.465 42.059 -1.111 0.000 0.914 504 L HN 0.020 nan 8.230 nan 0.000 0.439 505 F N 0.589 120.324 119.950 -0.358 0.000 2.371 505 F HA 0.304 4.828 4.527 -0.004 0.000 0.343 505 F C -1.995 173.657 175.800 -0.247 0.000 1.150 505 F CA -1.927 55.827 58.000 -0.409 0.000 1.220 505 F CB 0.447 38.937 39.000 -0.850 0.000 1.475 505 F HN -0.158 nan 8.300 nan 0.000 0.521 506 P HA 0.089 nan 4.420 nan 0.000 0.237 506 P C -0.552 176.762 177.300 0.024 0.000 1.723 506 P CA 0.312 63.414 63.100 0.003 0.000 0.882 506 P CB 0.284 31.968 31.700 -0.027 0.000 1.810 507 L N 1.027 122.279 121.223 0.049 0.000 2.409 507 L HA 0.498 4.836 4.340 -0.002 0.000 0.272 507 L C -1.862 175.048 176.870 0.066 0.000 0.980 507 L CA -2.490 52.374 54.840 0.039 0.000 0.826 507 L CB 2.460 44.529 42.059 0.016 0.000 1.268 507 L HN -0.244 nan 8.230 nan 0.000 0.407 508 P HA -0.115 nan 4.420 nan 0.000 0.215 508 P C 1.571 178.859 177.300 -0.020 0.000 1.153 508 P CA 1.082 64.195 63.100 0.022 0.000 0.853 508 P CB 0.350 32.049 31.700 -0.002 0.000 0.788 509 S N -0.666 115.026 115.700 -0.013 0.000 2.372 509 S HA -0.253 4.216 4.470 -0.002 0.000 0.227 509 S C 1.999 176.607 174.600 0.013 0.000 1.044 509 S CA 1.668 59.857 58.200 -0.019 0.000 1.050 509 S CB -1.036 62.167 63.200 0.004 0.000 0.901 509 S HN 0.164 nan 8.310 nan 0.000 0.447 510 A N 1.263 124.123 122.820 0.067 0.000 1.873 510 A HA -0.022 4.297 4.320 -0.002 0.000 0.218 510 A C 2.374 180.181 177.584 0.371 0.000 1.193 510 A CA 2.113 54.240 52.037 0.149 0.000 0.629 510 A CB -1.323 17.738 19.000 0.102 0.000 0.826 510 A HN 0.651 nan 8.150 nan 0.000 0.447 511 A N -0.462 122.628 122.820 0.449 0.000 2.024 511 A HA -0.158 4.161 4.320 -0.002 0.000 0.220 511 A C 1.801 179.528 177.584 0.238 0.000 1.164 511 A CA 1.681 54.011 52.037 0.489 0.000 0.643 511 A CB -0.496 18.731 19.000 0.380 0.000 0.806 511 A HN 0.686 nan 8.150 nan 0.000 0.451 512 E N -1.208 118.955 120.200 -0.062 0.000 2.371 512 E HA -0.057 4.292 4.350 -0.002 0.000 0.194 512 E C 1.509 178.126 176.600 0.028 0.000 1.012 512 E CA 0.582 56.870 56.400 -0.186 0.000 0.860 512 E CB -0.248 29.227 29.700 -0.375 0.000 0.811 512 E HN 0.683 nan 8.360 nan 0.000 0.502 513 C N 0.737 120.072 119.300 0.058 0.000 2.456 513 C HA 0.043 4.502 4.460 -0.002 0.000 0.279 513 C C 1.068 176.056 174.990 -0.004 0.000 1.427 513 C CA -0.285 58.772 59.018 0.065 0.000 1.778 513 C CB -0.425 27.401 27.740 0.143 0.000 1.842 513 C HN 0.052 nan 8.230 nan 0.000 0.531 514 V N 4.242 124.123 119.914 -0.056 0.000 2.408 514 V HA 0.205 4.324 4.120 -0.002 0.000 0.267 514 V C -1.894 174.139 176.094 -0.101 0.000 1.047 514 V CA -1.242 60.899 62.300 -0.265 0.000 0.937 514 V CB 0.528 31.866 31.823 -0.808 0.000 0.999 514 V HN 0.255 nan 8.190 nan 0.000 0.472 515 P HA 0.090 nan 4.420 nan 0.000 0.263 515 P C 0.619 177.919 177.300 -0.000 0.000 1.195 515 P CA 0.342 63.423 63.100 -0.031 0.000 0.762 515 P CB 0.608 32.278 31.700 -0.051 0.000 0.799 516 G N 0.000 108.811 108.800 0.018 0.000 5.446 516 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 516 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 516 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 516 G HN 0.000 nan 8.290 nan 0.000 0.925