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 1t2d_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKAKIVLVG SGMIGGVMAT LIVQKNLGDV VLFDIVKNMP HGKALDTSHT DATA SEQUENCE NVMAYSNCKV SGSNTYDDLA GADVVIVTAG FTKAPGKSDK EWNRDDLLPL DATA SEQUENCE NNKIMIEIGG HIKKNCPNAF IIVVTNPVDV MVQLLHQHSG VPKNKIIGLG DATA SEQUENCE GVLDTSRLKY YISQKLNVCP RDVNAHIVGA HGNKMVLLKR YITVGGIPLQ DATA SEQUENCE EFINNKLISD AELEAIFDRT VNTALEIVNL HASPYVAPAA AIIEMAESYL DATA SEQUENCE KDLKKVLICS TLLEGQYGHS DIFGGTPVVL GANGVEQVIE LQLNSEEKAK DATA SEQUENCE FDEAIAETKR MKALA 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 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 P HA 0.528 nan 4.420 nan 0.000 0.279 2 P C -0.227 177.081 177.300 0.013 0.000 1.252 2 P CA -0.388 62.718 63.100 0.011 0.000 0.811 2 P CB 0.605 32.313 31.700 0.014 0.000 1.035 3 K N 0.543 120.953 120.400 0.016 0.000 2.527 3 K HA 0.309 4.629 4.320 0.001 0.000 0.278 3 K C 0.322 176.938 176.600 0.026 0.000 0.981 3 K CA -0.177 56.121 56.287 0.019 0.000 1.009 3 K CB 0.193 32.706 32.500 0.021 0.000 0.895 3 K HN 0.656 nan 8.250 nan 0.000 0.493 4 A N 3.197 126.036 122.820 0.031 0.000 2.483 4 A HA 0.004 4.324 4.320 0.001 0.000 0.238 4 A C 0.015 177.628 177.584 0.049 0.000 1.070 4 A CA 0.192 52.258 52.037 0.048 0.000 0.770 4 A CB 0.186 19.223 19.000 0.061 0.000 1.008 4 A HN 0.727 nan 8.150 nan 0.000 0.497 5 K N 2.185 122.619 120.400 0.055 0.000 2.265 5 K HA 0.589 4.910 4.320 0.001 0.000 0.267 5 K C -1.443 175.192 176.600 0.057 0.000 0.994 5 K CA -0.275 56.041 56.287 0.048 0.000 0.860 5 K CB 0.547 33.071 32.500 0.041 0.000 1.099 5 K HN 0.614 nan 8.250 nan 0.000 0.448 6 I N 4.970 125.571 120.570 0.051 0.000 2.382 6 I HA 0.217 4.387 4.170 0.001 0.000 0.285 6 I C -0.759 175.380 176.117 0.038 0.000 1.007 6 I CA -1.154 60.178 61.300 0.054 0.000 1.142 6 I CB 1.883 39.918 38.000 0.058 0.000 1.289 6 I HN 0.254 nan 8.210 nan 0.000 0.453 7 V N 7.470 127.402 119.914 0.029 0.000 2.370 7 V HA 0.326 4.447 4.120 0.001 0.000 0.279 7 V C 0.197 176.305 176.094 0.023 0.000 1.029 7 V CA -0.531 61.779 62.300 0.018 0.000 0.870 7 V CB 1.444 33.260 31.823 -0.012 0.000 0.984 7 V HN 0.486 nan 8.190 nan 0.000 0.451 8 L N 5.841 127.086 121.223 0.038 0.000 2.282 8 L HA 0.375 4.715 4.340 0.001 0.000 0.287 8 L C -0.181 176.740 176.870 0.084 0.000 1.075 8 L CA -0.466 54.399 54.840 0.041 0.000 0.839 8 L CB 1.067 43.141 42.059 0.026 0.000 1.219 8 L HN 0.374 nan 8.230 nan 0.000 0.434 9 V N 3.427 123.391 119.914 0.083 0.000 2.352 9 V HA 0.553 4.673 4.120 0.001 0.000 0.253 9 V C 0.791 176.966 176.094 0.134 0.000 1.083 9 V CA -0.091 62.312 62.300 0.172 0.000 0.993 9 V CB 0.115 31.991 31.823 0.089 0.000 1.111 9 V HN 0.999 nan 8.190 nan 0.000 0.490 10 G N 3.636 112.504 108.800 0.114 0.000 3.438 10 G HA2 -0.052 3.909 3.960 0.001 0.000 0.684 10 G HA3 -0.052 3.909 3.960 0.001 0.000 0.684 10 G C -0.207 174.667 174.900 -0.042 0.000 1.192 10 G CA -0.358 44.738 45.100 -0.007 0.000 1.013 10 G HN 0.563 nan 8.290 nan 0.000 0.530 11 S N 1.255 116.894 115.700 -0.102 0.000 2.661 11 S HA 0.543 5.014 4.470 0.001 0.000 0.245 11 S C 1.382 175.909 174.600 -0.122 0.000 1.117 11 S CA 0.314 58.449 58.200 -0.107 0.000 1.091 11 S CB 0.675 63.789 63.200 -0.143 0.000 0.887 11 S HN 1.328 nan 8.310 nan 0.000 0.491 12 G N 1.611 110.338 108.800 -0.121 0.000 2.735 12 G HA2 0.257 4.218 3.960 0.001 0.000 0.192 12 G HA3 0.257 4.218 3.960 0.001 0.000 0.192 12 G C 1.106 175.912 174.900 -0.157 0.000 1.547 12 G CA -0.203 44.810 45.100 -0.144 0.000 1.080 12 G HN 0.187 nan 8.290 nan 0.000 0.569 13 M N -0.376 119.094 119.600 -0.218 0.000 2.086 13 M HA 0.059 4.539 4.480 0.001 0.000 0.261 13 M C 2.612 178.834 176.300 -0.131 0.000 1.067 13 M CA 1.155 56.242 55.300 -0.355 0.000 1.116 13 M CB -1.296 30.872 32.600 -0.722 0.000 1.348 13 M HN 0.376 nan 8.290 nan 0.000 0.407 14 I N -0.316 120.238 120.570 -0.025 0.000 2.252 14 I HA -0.155 4.015 4.170 0.001 0.000 0.245 14 I C 2.595 178.724 176.117 0.019 0.000 1.102 14 I CA 1.204 62.536 61.300 0.054 0.000 1.385 14 I CB -1.032 37.001 38.000 0.056 0.000 1.064 14 I HN 0.327 nan 8.210 nan 0.000 0.414 15 G N 0.824 109.615 108.800 -0.016 0.000 2.476 15 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 15 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 15 G C 1.715 176.604 174.900 -0.019 0.000 1.164 15 G CA 0.974 46.063 45.100 -0.020 0.000 0.768 15 G HN 0.498 nan 8.290 nan 0.000 0.560 16 G N 0.239 109.018 108.800 -0.035 0.000 2.421 16 G HA2 -0.133 3.827 3.960 0.001 0.000 0.216 16 G HA3 -0.133 3.827 3.960 0.001 0.000 0.216 16 G C 1.785 176.689 174.900 0.007 0.000 1.171 16 G CA 1.293 46.377 45.100 -0.028 0.000 0.775 16 G HN 0.347 nan 8.290 nan 0.000 0.543 17 V N 1.026 120.964 119.914 0.040 0.000 2.427 17 V HA -0.168 3.953 4.120 0.001 0.000 0.248 17 V C 2.884 179.001 176.094 0.038 0.000 1.051 17 V CA 1.875 64.212 62.300 0.062 0.000 1.048 17 V CB -0.426 31.467 31.823 0.116 0.000 0.666 17 V HN 0.355 nan 8.190 nan 0.000 0.456 18 M N 0.040 119.660 119.600 0.032 0.000 2.080 18 M HA -0.183 4.297 4.480 0.001 0.000 0.260 18 M C 2.434 178.746 176.300 0.019 0.000 1.068 18 M CA 2.225 57.540 55.300 0.026 0.000 1.109 18 M CB -0.619 31.995 32.600 0.024 0.000 1.342 18 M HN 0.415 nan 8.290 nan 0.000 0.405 19 A N -0.073 122.754 122.820 0.011 0.000 1.902 19 A HA -0.159 4.162 4.320 0.001 0.000 0.217 19 A C 2.177 179.764 177.584 0.005 0.000 1.181 19 A CA 2.285 54.325 52.037 0.004 0.000 0.623 19 A CB -1.181 17.813 19.000 -0.010 0.000 0.818 19 A HN 0.470 nan 8.150 nan 0.000 0.443 20 T N 0.573 115.131 114.554 0.007 0.000 2.684 20 T HA -0.127 4.223 4.350 0.001 0.000 0.267 20 T C 1.803 176.512 174.700 0.015 0.000 1.036 20 T CA 1.618 63.723 62.100 0.009 0.000 1.148 20 T CB -0.408 68.469 68.868 0.015 0.000 0.863 20 T HN 0.381 nan 8.240 nan 0.000 0.436 21 L N 0.027 121.261 121.223 0.019 0.000 2.093 21 L HA 0.011 4.351 4.340 0.001 0.000 0.208 21 L C 2.447 179.331 176.870 0.023 0.000 1.085 21 L CA 0.967 55.819 54.840 0.021 0.000 0.755 21 L CB -0.565 41.507 42.059 0.020 0.000 0.904 21 L HN 0.264 nan 8.230 nan 0.000 0.435 22 I N -0.784 119.800 120.570 0.024 0.000 2.226 22 I HA -0.269 3.902 4.170 0.001 0.000 0.245 22 I C 2.415 178.547 176.117 0.025 0.000 1.100 22 I CA 1.102 62.418 61.300 0.027 0.000 1.374 22 I CB -0.219 37.797 38.000 0.028 0.000 1.057 22 I HN 0.006 nan 8.210 nan 0.000 0.413 23 V N 0.138 120.064 119.914 0.020 0.000 2.358 23 V HA -0.252 3.868 4.120 0.001 0.000 0.246 23 V C 2.481 178.592 176.094 0.028 0.000 1.047 23 V CA 1.507 63.819 62.300 0.020 0.000 1.035 23 V CB -0.699 31.129 31.823 0.009 0.000 0.658 23 V HN 0.434 nan 8.190 nan 0.000 0.452 24 Q N 0.433 120.249 119.800 0.027 0.000 2.112 24 Q HA -0.223 4.118 4.340 0.001 0.000 0.206 24 Q C 2.059 178.085 176.000 0.044 0.000 0.987 24 Q CA 1.602 57.427 55.803 0.036 0.000 0.858 24 Q CB -0.291 28.465 28.738 0.030 0.000 0.905 24 Q HN 0.611 nan 8.270 nan 0.000 0.420 25 K N 0.276 120.698 120.400 0.036 0.000 2.374 25 K HA 0.026 4.347 4.320 0.001 0.000 0.196 25 K C 0.174 176.794 176.600 0.034 0.000 1.023 25 K CA -0.058 56.249 56.287 0.033 0.000 1.103 25 K CB 0.201 32.718 32.500 0.028 0.000 0.848 25 K HN 0.083 nan 8.250 nan 0.000 0.528 26 N N 1.212 119.934 118.700 0.037 0.000 2.727 26 N HA -0.193 4.548 4.740 0.001 0.000 0.249 26 N C 0.105 175.633 175.510 0.029 0.000 1.048 26 N CA 0.282 53.353 53.050 0.035 0.000 0.714 26 N CB -1.254 37.257 38.487 0.041 0.000 0.959 26 N HN 0.242 nan 8.380 nan 0.000 0.544 27 L N -1.904 119.338 121.223 0.030 0.000 2.270 27 L HA 0.284 4.624 4.340 0.001 0.000 0.210 27 L C 1.540 178.430 176.870 0.034 0.000 1.104 27 L CA 0.835 55.693 54.840 0.031 0.000 0.804 27 L CB -0.187 41.895 42.059 0.038 0.000 0.937 27 L HN 0.501 nan 8.230 nan 0.000 0.450 28 G N -1.464 107.356 108.800 0.033 0.000 2.321 28 G HA2 0.056 4.017 3.960 0.001 0.000 0.298 28 G HA3 0.056 4.017 3.960 0.001 0.000 0.298 28 G C -1.880 173.039 174.900 0.031 0.000 1.385 28 G CA -0.897 44.224 45.100 0.034 0.000 0.856 28 G HN -0.202 nan 8.290 nan 0.000 0.584 29 D N -0.568 119.850 120.400 0.030 0.000 2.399 29 D HA 0.419 5.060 4.640 0.001 0.000 0.241 29 D C 0.141 176.458 176.300 0.028 0.000 1.133 29 D CA 0.391 54.407 54.000 0.026 0.000 0.890 29 D CB 1.865 42.681 40.800 0.026 0.000 1.201 29 D HN 0.260 nan 8.370 nan 0.000 0.432 30 V N 1.870 121.796 119.914 0.022 0.000 2.588 30 V HA 0.293 4.413 4.120 0.001 0.000 0.304 30 V C -0.027 176.078 176.094 0.018 0.000 1.042 30 V CA -0.840 61.472 62.300 0.020 0.000 0.877 30 V CB 2.219 34.049 31.823 0.012 0.000 0.996 30 V HN 0.231 nan 8.190 nan 0.000 0.425 31 V N 6.022 125.950 119.914 0.023 0.000 2.384 31 V HA 0.431 4.552 4.120 0.001 0.000 0.287 31 V C -0.173 175.937 176.094 0.027 0.000 1.020 31 V CA -0.480 61.836 62.300 0.026 0.000 0.850 31 V CB 1.644 33.490 31.823 0.038 0.000 0.987 31 V HN 0.659 nan 8.190 nan 0.000 0.436 32 L N 6.021 127.243 121.223 -0.003 0.000 2.302 32 L HA 0.408 4.748 4.340 0.001 0.000 0.285 32 L C -0.419 176.425 176.870 -0.044 0.000 1.090 32 L CA -0.007 54.816 54.840 -0.028 0.000 0.866 32 L CB 0.172 42.187 42.059 -0.073 0.000 1.244 32 L HN 0.591 nan 8.230 nan 0.000 0.435 33 F N 3.914 123.779 119.950 -0.142 0.000 2.404 33 F HA 0.509 5.037 4.527 0.001 0.000 0.339 33 F C -0.039 175.641 175.800 -0.200 0.000 1.105 33 F CA -0.051 57.836 58.000 -0.188 0.000 1.087 33 F CB 0.853 39.749 39.000 -0.174 0.000 1.143 33 F HN 0.382 nan 8.300 nan 0.000 0.491 34 D N 4.284 124.004 120.400 -1.134 0.000 2.622 34 D HA 0.206 4.847 4.640 0.001 0.000 0.255 34 D C 0.187 175.871 176.300 -1.026 0.000 1.246 34 D CA -0.384 53.098 54.000 -0.863 0.000 0.795 34 D CB 2.142 42.670 40.800 -0.453 0.000 1.369 34 D HN 0.419 nan 8.370 nan 0.000 0.425 35 I N 0.943 121.135 120.570 -0.631 0.000 2.876 35 I HA 0.013 4.184 4.170 0.001 0.000 0.264 35 I C 0.888 176.821 176.117 -0.307 0.000 1.204 35 I CA 0.638 61.677 61.300 -0.436 0.000 1.485 35 I CB -0.203 37.656 38.000 -0.235 0.000 1.103 35 I HN 0.177 nan 8.210 nan 0.000 0.446 36 V N 2.553 122.294 119.914 -0.288 0.000 2.572 36 V HA 0.003 4.124 4.120 0.001 0.000 0.291 36 V C 0.844 176.817 176.094 -0.201 0.000 1.039 36 V CA -0.602 61.575 62.300 -0.205 0.000 1.055 36 V CB 0.079 31.793 31.823 -0.182 0.000 0.969 36 V HN 0.211 nan 8.190 nan 0.000 0.482 37 K N 4.762 125.081 120.400 -0.135 0.000 2.326 37 K HA 0.196 4.516 4.320 0.001 0.000 0.275 37 K C 0.801 177.364 176.600 -0.062 0.000 1.018 37 K CA -0.107 56.126 56.287 -0.091 0.000 0.962 37 K CB 0.209 32.678 32.500 -0.052 0.000 0.953 37 K HN 0.791 nan 8.250 nan 0.000 0.475 38 N N 0.301 119.002 118.700 0.002 0.000 1.904 38 N HA -0.316 4.424 4.740 0.001 0.000 0.217 38 N C 1.126 176.637 175.510 0.001 0.000 1.020 38 N CA 2.024 55.107 53.050 0.055 0.000 3.606 38 N CB -0.998 37.500 38.487 0.018 0.000 0.733 38 N HN 0.641 nan 8.380 nan 0.000 0.351 39 M N 1.854 121.413 119.600 -0.068 0.000 2.073 39 M HA -0.088 4.392 4.480 0.001 0.000 0.258 39 M C -1.028 175.203 176.300 -0.115 0.000 1.070 39 M CA 2.693 57.940 55.300 -0.088 0.000 1.103 39 M CB -1.781 30.752 32.600 -0.112 0.000 1.321 39 M HN 0.145 nan 8.290 nan 0.000 0.405 40 P HA -0.158 nan 4.420 nan 0.000 0.218 40 P C 1.259 178.448 177.300 -0.185 0.000 1.149 40 P CA 1.584 64.544 63.100 -0.232 0.000 0.817 40 P CB -0.667 30.820 31.700 -0.355 0.000 0.785 41 H N -0.264 118.756 119.070 -0.082 0.000 2.387 41 H HA -0.013 4.544 4.556 0.001 0.000 0.299 41 H C 2.312 177.603 175.328 -0.061 0.000 1.090 41 H CA 1.818 57.827 56.048 -0.065 0.000 1.332 41 H CB -1.074 28.654 29.762 -0.057 0.000 1.386 41 H HN 0.189 nan 8.280 nan 0.000 0.516 42 G N 1.045 109.880 108.800 0.059 0.000 2.404 42 G HA2 -0.212 3.749 3.960 0.001 0.000 0.215 42 G HA3 -0.212 3.749 3.960 0.001 0.000 0.215 42 G C 1.792 176.679 174.900 -0.021 0.000 1.174 42 G CA 0.399 45.507 45.100 0.013 0.000 0.780 42 G HN 0.317 nan 8.290 nan 0.000 0.537 43 K N 0.599 120.975 120.400 -0.042 0.000 2.057 43 K HA 0.013 4.333 4.320 0.001 0.000 0.207 43 K C 2.939 179.500 176.600 -0.065 0.000 1.049 43 K CA 1.008 57.262 56.287 -0.056 0.000 0.931 43 K CB -0.223 32.236 32.500 -0.068 0.000 0.714 43 K HN 0.268 nan 8.250 nan 0.000 0.440 44 A N 1.469 124.254 122.820 -0.058 0.000 1.902 44 A HA -0.163 4.158 4.320 0.001 0.000 0.217 44 A C 2.104 179.623 177.584 -0.109 0.000 1.181 44 A CA 1.158 53.158 52.037 -0.061 0.000 0.623 44 A CB -0.517 18.468 19.000 -0.024 0.000 0.818 44 A HN 0.217 nan 8.150 nan 0.000 0.443 45 L N 0.342 121.502 121.223 -0.105 0.000 1.994 45 L HA -0.163 4.177 4.340 0.001 0.000 0.208 45 L C 2.045 178.632 176.870 -0.470 0.000 1.071 45 L CA 2.779 57.496 54.840 -0.205 0.000 0.745 45 L CB -0.769 41.248 42.059 -0.070 0.000 0.892 45 L HN 0.476 nan 8.230 nan 0.000 0.431 46 D N -1.337 118.918 120.400 -0.241 0.000 2.106 46 D HA -0.211 4.430 4.640 0.001 0.000 0.191 46 D C 1.903 178.074 176.300 -0.215 0.000 0.997 46 D CA 2.028 55.927 54.000 -0.167 0.000 0.834 46 D CB -0.137 40.639 40.800 -0.040 0.000 0.956 46 D HN 0.412 nan 8.370 nan 0.000 0.448 47 T N -0.741 113.715 114.554 -0.165 0.000 2.821 47 T HA -0.140 4.210 4.350 0.001 0.000 0.267 47 T C 2.043 176.663 174.700 -0.132 0.000 1.046 47 T CA 1.737 63.773 62.100 -0.106 0.000 1.139 47 T CB -0.496 68.331 68.868 -0.068 0.000 0.871 47 T HN 0.319 nan 8.240 nan 0.000 0.454 48 S N 1.647 117.215 115.700 -0.221 0.000 2.400 48 S HA -0.229 4.242 4.470 0.001 0.000 0.232 48 S C 1.670 176.213 174.600 -0.095 0.000 1.025 48 S CA 1.355 59.458 58.200 -0.163 0.000 0.993 48 S CB -0.859 62.239 63.200 -0.171 0.000 0.808 48 S HN 0.738 nan 8.310 nan 0.000 0.478 49 H N 1.644 120.707 119.070 -0.011 0.000 2.489 49 H HA -0.005 4.552 4.556 0.001 0.000 0.293 49 H C 2.568 177.878 175.328 -0.029 0.000 1.066 49 H CA 1.304 57.340 56.048 -0.019 0.000 1.305 49 H CB -0.369 29.382 29.762 -0.019 0.000 1.386 49 H HN 0.734 nan 8.280 nan 0.000 0.551 50 T N -1.348 113.241 114.554 0.059 0.000 3.051 50 T HA -0.110 4.240 4.350 0.001 0.000 0.269 50 T C 1.726 176.421 174.700 -0.008 0.000 1.127 50 T CA 0.639 62.748 62.100 0.015 0.000 1.107 50 T CB -0.120 68.751 68.868 0.004 0.000 0.898 50 T HN 0.350 nan 8.240 nan 0.000 0.517 51 N N 1.239 119.940 118.700 0.002 0.000 2.137 51 N HA -0.095 4.645 4.740 0.001 0.000 0.190 51 N C 1.820 177.307 175.510 -0.039 0.000 1.017 51 N CA 1.348 54.396 53.050 -0.003 0.000 0.859 51 N CB -0.339 38.156 38.487 0.013 0.000 1.002 51 N HN 0.356 nan 8.380 nan 0.000 0.428 52 V N 1.342 121.228 119.914 -0.047 0.000 2.270 52 V HA -0.205 3.916 4.120 0.001 0.000 0.245 52 V C 2.301 178.249 176.094 -0.243 0.000 1.043 52 V CA 1.421 63.659 62.300 -0.105 0.000 1.014 52 V CB -0.370 31.415 31.823 -0.064 0.000 0.645 52 V HN 0.154 nan 8.190 nan 0.000 0.447 53 M N 0.411 119.895 119.600 -0.193 0.000 2.213 53 M HA -0.059 4.422 4.480 0.001 0.000 0.263 53 M C 1.951 178.029 176.300 -0.371 0.000 1.062 53 M CA 2.026 57.172 55.300 -0.255 0.000 1.105 53 M CB -0.776 31.755 32.600 -0.116 0.000 1.385 53 M HN 0.333 nan 8.290 nan 0.000 0.417 54 A N -1.964 120.727 122.820 -0.213 0.000 2.238 54 A HA 0.117 4.438 4.320 0.001 0.000 0.210 54 A C -0.083 177.568 177.584 0.112 0.000 1.179 54 A CA -0.267 51.743 52.037 -0.045 0.000 0.827 54 A CB -0.784 18.229 19.000 0.021 0.000 0.856 54 A HN 0.589 nan 8.150 nan 0.000 0.488 55 Y N -0.460 119.849 120.300 0.014 0.000 3.305 55 Y HA -0.211 4.339 4.550 0.001 0.000 0.212 55 Y C 0.567 176.474 175.900 0.012 0.000 1.248 55 Y CA 0.235 58.342 58.100 0.012 0.000 1.359 55 Y CB -2.883 35.583 38.460 0.010 0.000 1.407 55 Y HN 0.179 nan 8.280 nan 0.000 0.572 56 S N -0.111 115.652 115.700 0.106 0.000 2.747 56 S HA 0.653 5.123 4.470 0.001 0.000 0.300 56 S C 0.277 174.908 174.600 0.052 0.000 1.121 56 S CA -0.939 57.307 58.200 0.076 0.000 0.995 56 S CB 1.620 64.853 63.200 0.055 0.000 1.113 56 S HN 0.393 nan 8.310 nan 0.000 0.547 57 N N 0.910 119.636 118.700 0.042 0.000 2.711 57 N HA 0.307 5.048 4.740 0.001 0.000 0.263 57 N C -1.920 173.606 175.510 0.027 0.000 1.667 57 N CA -0.172 52.897 53.050 0.033 0.000 0.785 57 N CB 0.138 38.645 38.487 0.033 0.000 1.231 57 N HN 0.458 nan 8.380 nan 0.000 0.503 58 C N 1.774 121.088 119.300 0.023 0.000 2.319 58 C HA 0.457 4.917 4.460 0.001 0.000 0.323 58 C C 0.492 175.490 174.990 0.014 0.000 1.277 58 C CA -1.051 57.979 59.018 0.020 0.000 1.517 58 C CB 0.542 28.293 27.740 0.020 0.000 2.206 58 C HN 0.350 nan 8.230 nan 0.000 0.486 59 K N 1.707 122.116 120.400 0.015 0.000 2.355 59 K HA 0.447 4.768 4.320 0.001 0.000 0.270 59 K C -0.698 175.905 176.600 0.005 0.000 1.003 59 K CA 0.046 56.339 56.287 0.011 0.000 0.957 59 K CB 0.536 33.045 32.500 0.016 0.000 0.939 59 K HN 0.479 nan 8.250 nan 0.000 0.482 60 V N 2.173 122.084 119.914 -0.004 0.000 2.488 60 V HA 0.210 4.331 4.120 0.001 0.000 0.293 60 V C -0.636 175.456 176.094 -0.004 0.000 1.027 60 V CA -0.827 61.467 62.300 -0.011 0.000 0.862 60 V CB 1.366 33.170 31.823 -0.032 0.000 1.008 60 V HN 0.929 nan 8.190 nan 0.000 0.428 61 S N 2.835 118.542 115.700 0.012 0.000 2.568 61 S HA 0.924 5.394 4.470 0.001 0.000 0.293 61 S C 0.020 174.631 174.600 0.019 0.000 1.089 61 S CA -0.418 57.806 58.200 0.040 0.000 0.945 61 S CB 2.140 65.374 63.200 0.056 0.000 1.077 61 S HN 1.039 nan 8.310 nan 0.000 0.485 62 G N -0.088 108.737 108.800 0.042 0.000 2.437 62 G HA2 0.609 4.569 3.960 0.001 0.000 0.319 62 G HA3 0.609 4.569 3.960 0.001 0.000 0.319 62 G C -0.780 173.954 174.900 -0.277 0.000 1.158 62 G CA -0.682 44.285 45.100 -0.223 0.000 0.899 62 G HN 1.039 nan 8.290 nan 0.000 0.502 63 S N -0.978 114.498 115.700 -0.373 0.000 2.535 63 S HA 0.326 4.796 4.470 0.001 0.000 0.272 63 S C -0.213 174.195 174.600 -0.321 0.000 1.149 63 S CA -0.851 57.249 58.200 -0.166 0.000 0.888 63 S CB 1.147 64.407 63.200 0.099 0.000 1.110 63 S HN 0.599 nan 8.310 nan 0.000 0.463 64 N N 1.274 119.841 118.700 -0.221 0.000 2.204 64 N HA 0.187 4.928 4.740 0.001 0.000 0.219 64 N C -0.925 174.550 175.510 -0.059 0.000 1.151 64 N CA -0.144 52.698 53.050 -0.347 0.000 0.867 64 N CB 1.061 39.408 38.487 -0.234 0.000 1.043 64 N HN 0.385 nan 8.380 nan 0.000 0.516 65 T N -0.132 114.522 114.554 0.167 0.000 2.772 65 T HA 0.177 4.527 4.350 0.001 0.000 0.288 65 T C 0.473 175.240 174.700 0.113 0.000 0.994 65 T CA -0.436 61.751 62.100 0.145 0.000 0.951 65 T CB 0.806 69.727 68.868 0.088 0.000 0.933 65 T HN 0.134 nan 8.240 nan 0.000 0.447 66 Y N 1.526 121.802 120.300 -0.040 0.000 2.315 66 Y HA -0.165 4.385 4.550 0.001 0.000 0.288 66 Y C 1.914 177.631 175.900 -0.305 0.000 1.154 66 Y CA 0.946 58.763 58.100 -0.471 0.000 1.229 66 Y CB -0.001 37.947 38.460 -0.853 0.000 0.980 66 Y HN 0.606 nan 8.280 nan 0.000 0.540 67 D N -0.368 120.046 120.400 0.023 0.000 2.309 67 D HA -0.153 4.487 4.640 0.001 0.000 0.212 67 D C 1.244 177.544 176.300 0.001 0.000 0.968 67 D CA 1.095 55.111 54.000 0.026 0.000 0.882 67 D CB -0.312 40.517 40.800 0.047 0.000 0.918 67 D HN 0.319 nan 8.370 nan 0.000 0.503 68 D N -0.116 120.273 120.400 -0.018 0.000 2.378 68 D HA -0.052 4.589 4.640 0.001 0.000 0.222 68 D C 1.896 178.171 176.300 -0.042 0.000 0.980 68 D CA 0.176 54.168 54.000 -0.013 0.000 0.907 68 D CB -0.016 40.794 40.800 0.017 0.000 0.899 68 D HN 0.306 nan 8.370 nan 0.000 0.527 69 L N 0.601 121.775 121.223 -0.082 0.000 2.265 69 L HA -0.054 4.286 4.340 0.001 0.000 0.215 69 L C 1.211 178.071 176.870 -0.017 0.000 1.117 69 L CA 0.076 54.878 54.840 -0.064 0.000 0.782 69 L CB -0.338 41.677 42.059 -0.074 0.000 0.914 69 L HN -0.088 nan 8.230 nan 0.000 0.441 70 A N 0.015 122.834 122.820 -0.003 0.000 2.546 70 A HA 0.348 4.669 4.320 0.001 0.000 0.243 70 A C 1.420 179.013 177.584 0.015 0.000 1.063 70 A CA 0.649 52.692 52.037 0.012 0.000 0.757 70 A CB -0.304 18.706 19.000 0.017 0.000 0.991 70 A HN 0.578 nan 8.150 nan 0.000 0.503 71 G N 0.815 109.628 108.800 0.022 0.000 2.176 71 G HA2 0.137 4.098 3.960 0.001 0.000 0.253 71 G HA3 0.137 4.098 3.960 0.001 0.000 0.253 71 G C 0.599 175.519 174.900 0.034 0.000 0.979 71 G CA 0.419 45.535 45.100 0.028 0.000 0.641 71 G HN 2.244 nan 8.290 nan 0.000 0.530 72 A N 0.288 123.126 122.820 0.030 0.000 2.488 72 A HA 0.537 4.857 4.320 0.001 0.000 0.249 72 A C 1.137 178.759 177.584 0.063 0.000 1.083 72 A CA 0.859 52.919 52.037 0.039 0.000 0.768 72 A CB 0.293 19.306 19.000 0.021 0.000 1.017 72 A HN 0.257 nan 8.150 nan 0.000 0.496 73 D N 0.864 121.316 120.400 0.087 0.000 2.262 73 D HA 0.101 4.742 4.640 0.001 0.000 0.212 73 D C -0.038 176.364 176.300 0.170 0.000 0.964 73 D CA 1.240 55.324 54.000 0.139 0.000 0.875 73 D CB 0.406 41.297 40.800 0.152 0.000 0.996 73 D HN 0.276 nan 8.370 nan 0.000 0.497 74 V N 1.446 121.438 119.914 0.130 0.000 2.709 74 V HA 0.324 4.444 4.120 0.001 0.000 0.308 74 V C -0.356 175.770 176.094 0.053 0.000 1.062 74 V CA -0.781 61.587 62.300 0.115 0.000 0.901 74 V CB 2.892 34.812 31.823 0.163 0.000 1.003 74 V HN -0.245 nan 8.190 nan 0.000 0.425 75 V N 5.840 125.757 119.914 0.006 0.000 2.487 75 V HA 0.558 4.679 4.120 0.001 0.000 0.298 75 V C -0.476 175.598 176.094 -0.034 0.000 1.028 75 V CA -0.384 61.907 62.300 -0.016 0.000 0.860 75 V CB 1.850 33.652 31.823 -0.035 0.000 0.991 75 V HN 0.706 nan 8.190 nan 0.000 0.427 76 I N 5.006 125.570 120.570 -0.011 0.000 2.382 76 I HA 0.425 4.595 4.170 0.001 0.000 0.286 76 I C -0.551 175.563 176.117 -0.004 0.000 1.002 76 I CA -0.772 60.520 61.300 -0.013 0.000 1.135 76 I CB 2.012 40.017 38.000 0.009 0.000 1.288 76 I HN 0.276 nan 8.210 nan 0.000 0.448 77 V N 5.269 125.174 119.914 -0.016 0.000 2.304 77 V HA 0.168 4.289 4.120 0.001 0.000 0.269 77 V C 1.012 177.108 176.094 0.004 0.000 1.036 77 V CA -0.208 62.094 62.300 0.002 0.000 0.840 77 V CB 0.860 32.679 31.823 -0.006 0.000 1.036 77 V HN 0.919 nan 8.190 nan 0.000 0.466 78 T N 0.893 115.455 114.554 0.013 0.000 3.044 78 T HA 0.352 4.703 4.350 0.001 0.000 0.260 78 T C 0.819 175.519 174.700 0.000 0.000 1.019 78 T CA 0.405 62.509 62.100 0.007 0.000 0.921 78 T CB 0.388 69.257 68.868 0.002 0.000 1.053 78 T HN 0.702 nan 8.240 nan 0.000 0.533 79 A N 0.803 123.630 122.820 0.012 0.000 2.546 79 A HA 0.602 4.922 4.320 0.001 0.000 0.243 79 A C 1.097 178.671 177.584 -0.018 0.000 1.063 79 A CA 0.541 52.575 52.037 -0.005 0.000 0.757 79 A CB -0.929 18.105 19.000 0.057 0.000 0.991 79 A HN 1.547 nan 8.150 nan 0.000 0.503 80 G N 0.725 109.464 108.800 -0.101 0.000 2.347 80 G HA2 0.331 4.292 3.960 0.001 0.000 0.341 80 G HA3 0.331 4.292 3.960 0.001 0.000 0.341 80 G C -0.769 174.022 174.900 -0.181 0.000 1.287 80 G CA -0.894 44.152 45.100 -0.089 0.000 0.984 80 G HN 0.726 nan 8.290 nan 0.000 0.526 81 F N 0.390 120.355 119.950 0.026 0.000 2.377 81 F HA 0.554 5.082 4.527 0.002 0.000 0.328 81 F C 1.955 177.796 175.800 0.069 0.000 1.094 81 F CA 0.484 58.505 58.000 0.035 0.000 1.093 81 F CB 2.101 41.118 39.000 0.028 0.000 1.214 81 F HN 0.629 nan 8.300 nan 0.000 0.518 82 T N -2.333 112.382 114.554 0.268 0.000 3.014 82 T HA 0.205 4.556 4.350 0.001 0.000 0.250 82 T C 0.018 174.956 174.700 0.397 0.000 1.060 82 T CA -0.100 62.170 62.100 0.284 0.000 1.040 82 T CB -0.224 68.752 68.868 0.180 0.000 0.971 82 T HN 0.591 nan 8.240 nan 0.000 0.497 83 K N 0.171 120.762 120.400 0.318 0.000 2.536 83 K HA 0.795 5.115 4.320 0.001 0.000 0.269 83 K C -1.556 175.126 176.600 0.137 0.000 0.965 83 K CA -1.259 55.196 56.287 0.279 0.000 0.860 83 K CB 1.980 34.643 32.500 0.271 0.000 1.423 83 K HN 0.001 nan 8.250 nan 0.000 0.438 84 A N 2.037 124.890 122.820 0.056 0.000 2.301 84 A HA 0.548 4.869 4.320 0.001 0.000 0.312 84 A C -2.380 175.189 177.584 -0.025 0.000 1.182 84 A CA -1.719 50.293 52.037 -0.041 0.000 0.826 84 A CB -0.055 18.903 19.000 -0.070 0.000 1.134 84 A HN 0.562 nan 8.150 nan 0.000 0.501 85 P HA 0.266 nan 4.420 nan 0.000 0.265 85 P C 1.060 178.346 177.300 -0.024 0.000 1.193 85 P CA 1.639 64.716 63.100 -0.038 0.000 0.765 85 P CB 0.701 32.361 31.700 -0.068 0.000 0.823 86 G N 1.599 110.396 108.800 -0.004 0.000 2.241 86 G HA2 -0.205 3.755 3.960 0.001 0.000 0.244 86 G HA3 -0.205 3.755 3.960 0.001 0.000 0.244 86 G C 0.126 175.031 174.900 0.009 0.000 0.998 86 G CA -0.199 44.900 45.100 -0.002 0.000 0.621 86 G HN 0.540 nan 8.290 nan 0.000 0.519 87 K N 1.944 122.354 120.400 0.017 0.000 2.249 87 K HA 0.508 4.829 4.320 0.001 0.000 0.280 87 K C 0.988 177.622 176.600 0.058 0.000 1.033 87 K CA 0.409 56.716 56.287 0.033 0.000 0.946 87 K CB 1.500 34.020 32.500 0.034 0.000 1.005 87 K HN 0.642 nan 8.250 nan 0.000 0.469 88 S N 1.112 116.846 115.700 0.057 0.000 2.624 88 S HA 0.091 4.561 4.470 0.001 0.000 0.263 88 S C 0.623 175.284 174.600 0.103 0.000 1.287 88 S CA -0.405 57.834 58.200 0.064 0.000 0.990 88 S CB 0.741 63.970 63.200 0.048 0.000 0.950 88 S HN 0.434 nan 8.310 nan 0.000 0.561 89 D N 0.973 121.425 120.400 0.087 0.000 2.178 89 D HA -0.038 4.603 4.640 0.001 0.000 0.201 89 D C 1.599 177.976 176.300 0.128 0.000 0.980 89 D CA 1.200 55.259 54.000 0.099 0.000 0.842 89 D CB -0.251 40.569 40.800 0.033 0.000 0.948 89 D HN 0.498 nan 8.370 nan 0.000 0.472 90 K N 0.830 121.285 120.400 0.092 0.000 2.148 90 K HA -0.094 4.226 4.320 0.001 0.000 0.204 90 K C 1.538 178.204 176.600 0.110 0.000 1.050 90 K CA 0.758 57.097 56.287 0.087 0.000 0.942 90 K CB -0.106 32.427 32.500 0.055 0.000 0.724 90 K HN 0.404 nan 8.250 nan 0.000 0.446 91 E N -0.839 119.427 120.200 0.109 0.000 2.437 91 E HA -0.031 4.319 4.350 0.001 0.000 0.195 91 E C -0.565 176.102 176.600 0.111 0.000 1.029 91 E CA -0.617 55.834 56.400 0.085 0.000 0.948 91 E CB -0.327 29.397 29.700 0.041 0.000 1.082 91 E HN 0.214 nan 8.360 nan 0.000 0.456 92 W N 2.888 124.186 121.300 -0.003 0.000 2.295 92 W HA 0.097 4.758 4.660 0.001 0.000 0.335 92 W C -0.320 176.194 176.519 -0.008 0.000 1.351 92 W CA 0.538 57.881 57.345 -0.002 0.000 1.273 92 W CB 0.492 29.954 29.460 0.004 0.000 1.214 92 W HN 0.001 nan 8.180 nan 0.000 0.563 93 N N 5.001 123.204 118.700 -0.828 0.000 2.455 93 N HA 0.169 4.909 4.740 0.001 0.000 0.285 93 N C 0.565 175.504 175.510 -0.951 0.000 1.080 93 N CA -0.560 52.003 53.050 -0.811 0.000 0.932 93 N CB 1.235 39.508 38.487 -0.357 0.000 1.610 93 N HN 0.650 nan 8.380 nan 0.000 0.493 94 R N 1.075 120.999 120.500 -0.960 0.000 2.159 94 R HA -0.106 4.234 4.340 0.001 0.000 0.237 94 R C 0.393 176.502 176.300 -0.317 0.000 1.131 94 R CA 1.383 57.139 56.100 -0.574 0.000 0.982 94 R CB 0.099 30.183 30.300 -0.360 0.000 0.868 94 R HN 0.540 nan 8.270 nan 0.000 0.453 95 D N 0.766 120.995 120.400 -0.284 0.000 2.149 95 D HA -0.151 4.489 4.640 0.001 0.000 0.198 95 D C 1.125 177.329 176.300 -0.159 0.000 0.990 95 D CA 1.182 55.073 54.000 -0.182 0.000 0.839 95 D CB -0.280 40.426 40.800 -0.157 0.000 0.948 95 D HN 0.173 nan 8.370 nan 0.000 0.460 96 D N -0.170 120.112 120.400 -0.197 0.000 2.371 96 D HA -0.025 4.615 4.640 0.001 0.000 0.221 96 D C 1.919 178.145 176.300 -0.123 0.000 0.986 96 D CA 0.146 54.055 54.000 -0.152 0.000 0.899 96 D CB 0.051 40.754 40.800 -0.160 0.000 0.902 96 D HN 0.303 nan 8.370 nan 0.000 0.530 97 L N 0.086 121.240 121.223 -0.116 0.000 2.492 97 L HA -0.004 4.336 4.340 0.001 0.000 0.223 97 L C 2.147 178.996 176.870 -0.033 0.000 1.132 97 L CA -0.099 54.713 54.840 -0.048 0.000 0.850 97 L CB -0.146 41.914 42.059 0.002 0.000 0.966 97 L HN 0.022 nan 8.230 nan 0.000 0.454 98 L N 1.999 123.189 121.223 -0.054 0.000 1.971 98 L HA -0.135 4.205 4.340 0.001 0.000 0.215 98 L C -0.418 176.432 176.870 -0.035 0.000 1.072 98 L CA 2.313 57.129 54.840 -0.040 0.000 0.758 98 L CB -1.397 40.632 42.059 -0.050 0.000 0.889 98 L HN 0.124 nan 8.230 nan 0.000 0.433 99 P HA -0.099 nan 4.420 nan 0.000 0.226 99 P C 1.658 178.921 177.300 -0.062 0.000 1.153 99 P CA 1.127 64.194 63.100 -0.055 0.000 0.777 99 P CB 0.063 31.722 31.700 -0.068 0.000 0.794 100 L N -0.450 120.727 121.223 -0.076 0.000 2.202 100 L HA 0.081 4.422 4.340 0.001 0.000 0.205 100 L C 1.947 178.872 176.870 0.092 0.000 1.083 100 L CA 1.527 56.305 54.840 -0.102 0.000 0.790 100 L CB -1.264 40.628 42.059 -0.279 0.000 0.942 100 L HN -0.077 nan 8.230 nan 0.000 0.452 101 N N -0.615 118.141 118.700 0.093 0.000 2.322 101 N HA -0.023 4.717 4.740 0.001 0.000 0.181 101 N C 1.456 177.001 175.510 0.058 0.000 1.088 101 N CA 0.650 53.773 53.050 0.122 0.000 0.885 101 N CB -0.228 38.328 38.487 0.114 0.000 1.013 101 N HN 0.519 nan 8.380 nan 0.000 0.472 102 N N 2.089 120.804 118.700 0.025 0.000 2.069 102 N HA -0.249 4.492 4.740 0.001 0.000 0.191 102 N C 1.517 177.018 175.510 -0.014 0.000 1.031 102 N CA 1.601 54.651 53.050 0.000 0.000 0.852 102 N CB -0.220 38.261 38.487 -0.010 0.000 1.018 102 N HN 0.222 nan 8.380 nan 0.000 0.423 103 K N 0.423 120.819 120.400 -0.006 0.000 2.148 103 K HA -0.014 4.307 4.320 0.001 0.000 0.204 103 K C 1.908 178.502 176.600 -0.010 0.000 1.050 103 K CA 1.308 57.580 56.287 -0.025 0.000 0.942 103 K CB -0.347 32.150 32.500 -0.005 0.000 0.724 103 K HN 0.310 nan 8.250 nan 0.000 0.446 104 I N 0.835 121.428 120.570 0.037 0.000 2.226 104 I HA -0.218 3.952 4.170 0.001 0.000 0.245 104 I C 2.337 178.474 176.117 0.034 0.000 1.100 104 I CA 0.972 62.311 61.300 0.064 0.000 1.374 104 I CB -0.292 37.767 38.000 0.097 0.000 1.057 104 I HN 0.194 nan 8.210 nan 0.000 0.413 105 M N 0.176 119.780 119.600 0.007 0.000 2.117 105 M HA -0.156 4.325 4.480 0.001 0.000 0.262 105 M C 2.443 178.706 176.300 -0.061 0.000 1.065 105 M CA 1.852 57.145 55.300 -0.012 0.000 1.114 105 M CB -0.929 31.664 32.600 -0.012 0.000 1.361 105 M HN 0.223 nan 8.290 nan 0.000 0.408 106 I N -0.179 120.301 120.570 -0.150 0.000 2.179 106 I HA -0.302 3.868 4.170 0.001 0.000 0.242 106 I C 2.508 178.479 176.117 -0.244 0.000 1.088 106 I CA 1.460 62.542 61.300 -0.364 0.000 1.357 106 I CB -0.510 37.178 38.000 -0.519 0.000 1.051 106 I HN 0.387 nan 8.210 nan 0.000 0.409 107 E N 1.599 121.710 120.200 -0.148 0.000 2.058 107 E HA -0.232 4.118 4.350 0.001 0.000 0.194 107 E C 2.290 178.821 176.600 -0.115 0.000 0.997 107 E CA 1.498 57.822 56.400 -0.128 0.000 0.801 107 E CB -0.059 29.633 29.700 -0.013 0.000 0.746 107 E HN 0.434 nan 8.360 nan 0.000 0.450 108 I N 0.627 121.189 120.570 -0.012 0.000 2.286 108 I HA -0.169 4.002 4.170 0.001 0.000 0.248 108 I C 2.509 178.610 176.117 -0.026 0.000 1.115 108 I CA 1.051 62.369 61.300 0.030 0.000 1.392 108 I CB -0.525 37.529 38.000 0.091 0.000 1.065 108 I HN 0.277 nan 8.210 nan 0.000 0.418 109 G N 0.630 109.406 108.800 -0.040 0.000 2.440 109 G HA2 -0.232 3.729 3.960 0.001 0.000 0.218 109 G HA3 -0.232 3.729 3.960 0.001 0.000 0.218 109 G C 1.735 176.597 174.900 -0.063 0.000 1.154 109 G CA 0.914 46.002 45.100 -0.020 0.000 0.767 109 G HN 0.500 nan 8.290 nan 0.000 0.552 110 G N -0.181 108.528 108.800 -0.151 0.000 2.422 110 G HA2 -0.173 3.787 3.960 0.001 0.000 0.218 110 G HA3 -0.173 3.787 3.960 0.001 0.000 0.218 110 G C 1.546 176.276 174.900 -0.284 0.000 1.146 110 G CA 1.179 46.138 45.100 -0.234 0.000 0.769 110 G HN 0.603 nan 8.290 nan 0.000 0.547 111 H N -0.223 118.718 119.070 -0.214 0.000 2.428 111 H HA 0.148 4.704 4.556 0.001 0.000 0.296 111 H C 2.543 177.796 175.328 -0.125 0.000 1.062 111 H CA 0.842 56.756 56.048 -0.223 0.000 1.350 111 H CB 0.081 29.593 29.762 -0.417 0.000 1.403 111 H HN 0.310 nan 8.280 nan 0.000 0.533 112 I N 0.570 121.142 120.570 0.004 0.000 2.252 112 I HA -0.254 3.917 4.170 0.001 0.000 0.245 112 I C 2.458 178.568 176.117 -0.012 0.000 1.102 112 I CA 1.226 62.523 61.300 -0.006 0.000 1.385 112 I CB -0.146 37.846 38.000 -0.013 0.000 1.064 112 I HN 0.178 nan 8.210 nan 0.000 0.414 113 K N 1.353 121.736 120.400 -0.028 0.000 2.063 113 K HA -0.272 4.048 4.320 0.001 0.000 0.208 113 K C 2.206 178.792 176.600 -0.023 0.000 1.048 113 K CA 1.756 58.027 56.287 -0.027 0.000 0.928 113 K CB -0.016 32.459 32.500 -0.040 0.000 0.713 113 K HN 0.097 nan 8.250 nan 0.000 0.442 114 K N -0.060 120.321 120.400 -0.031 0.000 2.031 114 K HA -0.068 4.252 4.320 0.001 0.000 0.205 114 K C 1.604 178.206 176.600 0.004 0.000 1.049 114 K CA 1.557 57.834 56.287 -0.017 0.000 0.939 114 K CB 0.124 32.611 32.500 -0.023 0.000 0.717 114 K HN 0.171 nan 8.250 nan 0.000 0.438 115 N N -0.636 118.072 118.700 0.013 0.000 2.432 115 N HA 0.021 4.761 4.740 0.001 0.000 0.174 115 N C 0.192 175.711 175.510 0.015 0.000 1.037 115 N CA 0.979 54.041 53.050 0.019 0.000 0.892 115 N CB 0.862 39.364 38.487 0.024 0.000 1.049 115 N HN 0.363 nan 8.380 nan 0.000 0.442 116 C N 0.010 119.317 119.300 0.012 0.000 3.421 116 C HA 0.409 4.870 4.460 0.001 0.000 0.194 116 C C -1.862 173.140 174.990 0.020 0.000 1.418 116 C CA -1.383 57.646 59.018 0.018 0.000 1.226 116 C CB 0.587 28.337 27.740 0.016 0.000 1.875 116 C HN 0.046 nan 8.230 nan 0.000 0.561 117 P HA -0.103 nan 4.420 nan 0.000 0.225 117 P C 0.650 177.972 177.300 0.037 0.000 1.148 117 P CA 1.454 64.567 63.100 0.021 0.000 0.779 117 P CB 0.034 31.744 31.700 0.016 0.000 0.780 118 N N -0.588 118.141 118.700 0.048 0.000 2.270 118 N HA 0.215 4.955 4.740 0.001 0.000 0.198 118 N C 0.563 176.130 175.510 0.095 0.000 1.117 118 N CA -0.394 52.699 53.050 0.071 0.000 0.845 118 N CB 0.135 38.663 38.487 0.069 0.000 0.980 118 N HN 0.097 nan 8.380 nan 0.000 0.486 119 A N 0.721 123.584 122.820 0.073 0.000 2.366 119 A HA 0.267 4.587 4.320 0.001 0.000 0.249 119 A C -0.557 177.071 177.584 0.073 0.000 1.084 119 A CA -0.257 51.830 52.037 0.083 0.000 0.794 119 A CB 0.102 19.128 19.000 0.043 0.000 1.034 119 A HN 0.257 nan 8.150 nan 0.000 0.491 120 F N 2.359 122.225 119.950 -0.141 0.000 2.420 120 F HA 0.508 5.036 4.527 0.001 0.000 0.352 120 F C -0.386 175.287 175.800 -0.212 0.000 1.108 120 F CA -1.013 56.794 58.000 -0.320 0.000 1.162 120 F CB 0.620 39.044 39.000 -0.959 0.000 1.118 120 F HN 0.283 nan 8.300 nan 0.000 0.510 121 I N 8.000 128.120 120.570 -0.750 0.000 2.378 121 I HA 0.354 4.524 4.170 0.001 0.000 0.291 121 I C -0.349 175.421 176.117 -0.578 0.000 0.992 121 I CA -0.790 60.231 61.300 -0.465 0.000 1.154 121 I CB 1.359 39.198 38.000 -0.268 0.000 1.315 121 I HN 0.494 nan 8.210 nan 0.000 0.448 122 I N 6.164 126.542 120.570 -0.319 0.000 2.389 122 I HA 0.382 4.552 4.170 0.001 0.000 0.288 122 I C -0.299 175.744 176.117 -0.124 0.000 0.999 122 I CA -0.800 60.375 61.300 -0.209 0.000 1.129 122 I CB 2.072 40.015 38.000 -0.094 0.000 1.288 122 I HN 0.158 nan 8.210 nan 0.000 0.444 123 V N 7.268 127.114 119.914 -0.114 0.000 2.427 123 V HA 0.282 4.402 4.120 0.001 0.000 0.286 123 V C 0.576 176.636 176.094 -0.057 0.000 1.034 123 V CA -0.266 61.985 62.300 -0.081 0.000 0.893 123 V CB 1.870 33.632 31.823 -0.102 0.000 0.982 123 V HN 0.628 nan 8.190 nan 0.000 0.452 124 V N 1.756 121.650 119.914 -0.034 0.000 3.137 124 V HA 0.041 4.161 4.120 0.001 0.000 0.236 124 V C 1.049 177.148 176.094 0.008 0.000 1.260 124 V CA 0.426 62.715 62.300 -0.020 0.000 1.244 124 V CB 0.322 32.140 31.823 -0.009 0.000 1.016 124 V HN 0.913 nan 8.190 nan 0.000 0.477 125 T N 3.120 117.683 114.554 0.014 0.000 2.867 125 T HA -0.034 4.317 4.350 0.001 0.000 0.290 125 T C 0.181 174.909 174.700 0.046 0.000 1.025 125 T CA 0.660 62.782 62.100 0.037 0.000 1.146 125 T CB -0.172 68.713 68.868 0.029 0.000 1.024 125 T HN 0.243 nan 8.240 nan 0.000 0.519 126 N N 3.779 122.526 118.700 0.077 0.000 2.493 126 N HA 0.302 5.042 4.740 0.001 0.000 0.275 126 N C -2.471 173.059 175.510 0.034 0.000 1.186 126 N CA -1.896 51.198 53.050 0.073 0.000 0.978 126 N CB 0.946 39.499 38.487 0.110 0.000 1.184 126 N HN 0.328 nan 8.380 nan 0.000 0.487 127 P HA 0.014 nan 4.420 nan 0.000 0.276 127 P C 0.974 178.280 177.300 0.011 0.000 1.264 127 P CA -0.078 63.020 63.100 -0.003 0.000 0.769 127 P CB 0.935 32.607 31.700 -0.047 0.000 0.840 128 V N 3.923 123.869 119.914 0.052 0.000 2.407 128 V HA -0.203 3.918 4.120 0.001 0.000 0.248 128 V C 1.572 177.657 176.094 -0.015 0.000 1.055 128 V CA 2.055 64.369 62.300 0.023 0.000 1.049 128 V CB -0.676 31.172 31.823 0.040 0.000 0.662 128 V HN 0.439 nan 8.190 nan 0.000 0.455 129 D N -0.464 119.938 120.400 0.004 0.000 2.224 129 D HA -0.094 4.546 4.640 0.001 0.000 0.205 129 D C 2.099 178.373 176.300 -0.044 0.000 0.965 129 D CA 1.454 55.453 54.000 -0.002 0.000 0.852 129 D CB 0.148 40.956 40.800 0.013 0.000 0.947 129 D HN 0.485 nan 8.370 nan 0.000 0.494 130 V N 1.293 121.179 119.914 -0.046 0.000 2.346 130 V HA -0.172 3.949 4.120 0.001 0.000 0.244 130 V C 2.492 178.533 176.094 -0.089 0.000 1.037 130 V CA 0.964 63.231 62.300 -0.055 0.000 1.029 130 V CB -0.262 31.539 31.823 -0.037 0.000 0.663 130 V HN 0.134 nan 8.190 nan 0.000 0.454 131 M N -0.295 119.258 119.600 -0.077 0.000 2.175 131 M HA -0.090 4.391 4.480 0.001 0.000 0.264 131 M C 2.373 178.585 176.300 -0.147 0.000 1.063 131 M CA 1.429 56.682 55.300 -0.078 0.000 1.119 131 M CB -1.224 31.352 32.600 -0.040 0.000 1.377 131 M HN 0.338 nan 8.290 nan 0.000 0.415 132 V N 0.255 120.032 119.914 -0.228 0.000 2.343 132 V HA -0.285 3.836 4.120 0.001 0.000 0.247 132 V C 2.340 178.037 176.094 -0.662 0.000 1.051 132 V CA 2.192 64.260 62.300 -0.387 0.000 1.036 132 V CB -0.384 31.209 31.823 -0.384 0.000 0.654 132 V HN 0.580 nan 8.190 nan 0.000 0.451 133 Q N -1.034 118.316 119.800 -0.749 0.000 2.119 133 Q HA -0.193 4.147 4.340 0.001 0.000 0.201 133 Q C 2.177 178.058 176.000 -0.198 0.000 0.972 133 Q CA 1.986 57.405 55.803 -0.640 0.000 0.847 133 Q CB -0.172 28.400 28.738 -0.277 0.000 0.903 133 Q HN 0.606 nan 8.270 nan 0.000 0.433 134 L N 0.596 121.746 121.223 -0.122 0.000 2.042 134 L HA -0.168 4.173 4.340 0.001 0.000 0.210 134 L C 2.097 179.002 176.870 0.059 0.000 1.076 134 L CA 1.589 56.435 54.840 0.011 0.000 0.749 134 L CB -0.582 41.494 42.059 0.028 0.000 0.893 134 L HN 0.372 nan 8.230 nan 0.000 0.432 135 L N -1.412 119.798 121.223 -0.021 0.000 2.093 135 L HA -0.239 4.101 4.340 0.001 0.000 0.208 135 L C 2.645 179.523 176.870 0.014 0.000 1.085 135 L CA 1.518 56.358 54.840 0.001 0.000 0.755 135 L CB -0.559 41.473 42.059 -0.044 0.000 0.904 135 L HN 0.496 nan 8.230 nan 0.000 0.435 136 H N -0.641 118.344 119.070 -0.142 0.000 2.319 136 H HA -0.280 4.277 4.556 0.001 0.000 0.299 136 H C 2.171 177.465 175.328 -0.055 0.000 1.092 136 H CA 2.164 58.167 56.048 -0.075 0.000 1.302 136 H CB 0.139 29.877 29.762 -0.041 0.000 1.373 136 H HN 0.507 nan 8.280 nan 0.000 0.497 137 Q N -0.494 119.179 119.800 -0.212 0.000 2.084 137 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 137 Q C 1.801 177.561 176.000 -0.400 0.000 0.978 137 Q CA 1.561 57.144 55.803 -0.367 0.000 0.844 137 Q CB -0.010 28.513 28.738 -0.358 0.000 0.898 137 Q HN 0.656 nan 8.270 nan 0.000 0.426 138 H N -0.870 118.134 119.070 -0.109 0.000 2.525 138 H HA 0.068 4.625 4.556 0.001 0.000 0.275 138 H C 2.288 177.559 175.328 -0.094 0.000 0.984 138 H CA 1.206 57.197 56.048 -0.096 0.000 1.264 138 H CB 0.474 30.185 29.762 -0.085 0.000 1.432 138 H HN 0.404 nan 8.280 nan 0.000 0.549 139 S N -0.692 115.008 115.700 0.001 0.000 2.478 139 S HA 0.094 4.565 4.470 0.001 0.000 0.222 139 S C 1.917 176.495 174.600 -0.036 0.000 1.008 139 S CA 0.690 58.882 58.200 -0.014 0.000 0.928 139 S CB 0.148 63.348 63.200 -0.000 0.000 0.781 139 S HN 0.489 nan 8.310 nan 0.000 0.518 140 G N 1.283 110.032 108.800 -0.085 0.000 2.168 140 G HA2 -0.284 3.676 3.960 0.001 0.000 0.263 140 G HA3 -0.284 3.676 3.960 0.001 0.000 0.263 140 G C 0.285 175.171 174.900 -0.024 0.000 0.977 140 G CA 0.439 45.483 45.100 -0.092 0.000 0.659 140 G HN 1.611 nan 8.290 nan 0.000 0.533 141 V N -2.004 117.935 119.914 0.041 0.000 3.051 141 V HA 0.676 4.796 4.120 0.001 0.000 0.306 141 V C -1.151 175.054 176.094 0.185 0.000 1.083 141 V CA -1.863 60.495 62.300 0.098 0.000 1.104 141 V CB 0.679 32.553 31.823 0.085 0.000 1.027 141 V HN 0.095 nan 8.190 nan 0.000 0.483 142 P HA 0.169 nan 4.420 nan 0.000 0.269 142 P C 0.603 178.003 177.300 0.167 0.000 1.215 142 P CA -0.348 62.851 63.100 0.165 0.000 0.780 142 P CB 0.355 32.122 31.700 0.110 0.000 0.898 143 K N 2.490 122.971 120.400 0.135 0.000 2.211 143 K HA -0.191 4.129 4.320 0.001 0.000 0.204 143 K C 0.911 177.488 176.600 -0.039 0.000 1.047 143 K CA 1.681 57.933 56.287 -0.057 0.000 0.935 143 K CB -0.625 31.829 32.500 -0.076 0.000 0.728 143 K HN 0.403 nan 8.250 nan 0.000 0.452 144 N N 0.793 119.519 118.700 0.043 0.000 2.461 144 N HA -0.059 4.682 4.740 0.001 0.000 0.188 144 N C 0.391 176.015 175.510 0.191 0.000 1.134 144 N CA 0.336 53.443 53.050 0.095 0.000 0.878 144 N CB 0.326 38.873 38.487 0.100 0.000 0.972 144 N HN 0.137 nan 8.380 nan 0.000 0.456 145 K N 0.498 120.974 120.400 0.128 0.000 2.438 145 K HA 0.336 4.656 4.320 0.001 0.000 0.205 145 K C -0.317 176.133 176.600 -0.250 0.000 1.033 145 K CA -0.203 56.159 56.287 0.125 0.000 1.089 145 K CB 1.145 33.725 32.500 0.133 0.000 0.857 145 K HN 0.269 nan 8.250 nan 0.000 0.522 146 I N 1.151 121.593 120.570 -0.214 0.000 2.644 146 I HA 0.408 4.579 4.170 0.001 0.000 0.291 146 I C -1.501 174.540 176.117 -0.126 0.000 1.180 146 I CA -1.091 60.040 61.300 -0.282 0.000 1.040 146 I CB 1.456 39.398 38.000 -0.096 0.000 1.255 146 I HN -0.006 nan 8.210 nan 0.000 0.422 147 I N 3.716 124.168 120.570 -0.197 0.000 3.074 147 I HA 0.899 5.070 4.170 0.001 0.000 0.310 147 I C -0.568 175.527 176.117 -0.036 0.000 1.153 147 I CA -0.881 60.411 61.300 -0.015 0.000 0.993 147 I CB 2.150 40.161 38.000 0.018 0.000 1.237 147 I HN 0.564 nan 8.210 nan 0.000 0.443 148 G N 2.879 111.697 108.800 0.030 0.000 2.416 148 G HA2 0.571 4.531 3.960 0.001 0.000 0.329 148 G HA3 0.571 4.531 3.960 0.001 0.000 0.329 148 G C -1.194 173.692 174.900 -0.022 0.000 1.173 148 G CA -0.772 44.319 45.100 -0.014 0.000 0.929 148 G HN 0.665 nan 8.290 nan 0.000 0.475 149 L N 2.439 123.627 121.223 -0.059 0.000 2.455 149 L HA 0.600 4.941 4.340 0.001 0.000 0.272 149 L C 0.931 177.686 176.870 -0.192 0.000 1.174 149 L CA 1.716 56.495 54.840 -0.101 0.000 0.869 149 L CB 1.020 43.012 42.059 -0.111 0.000 1.130 149 L HN 0.753 nan 8.230 nan 0.000 0.474 150 G N 2.475 111.158 108.800 -0.194 0.000 4.170 150 G HA2 0.060 4.020 3.960 0.001 0.000 0.143 150 G HA3 0.060 4.020 3.960 0.001 0.000 0.143 150 G C 0.834 175.662 174.900 -0.120 0.000 1.261 150 G CA 0.249 45.178 45.100 -0.285 0.000 1.043 150 G HN 0.884 nan 8.290 nan 0.000 0.382 151 G N 0.972 109.746 108.800 -0.043 0.000 2.432 151 G HA2 0.008 3.969 3.960 0.001 0.000 0.219 151 G HA3 0.008 3.969 3.960 0.001 0.000 0.219 151 G C 1.738 176.612 174.900 -0.044 0.000 1.135 151 G CA 1.928 47.013 45.100 -0.024 0.000 0.767 151 G HN 0.529 nan 8.290 nan 0.000 0.550 152 V N 0.632 120.516 119.914 -0.049 0.000 2.343 152 V HA -0.147 3.974 4.120 0.001 0.000 0.247 152 V C 2.650 178.713 176.094 -0.053 0.000 1.051 152 V CA 1.704 63.974 62.300 -0.049 0.000 1.036 152 V CB -0.430 31.373 31.823 -0.034 0.000 0.654 152 V HN 0.376 nan 8.190 nan 0.000 0.451 153 L N 0.263 121.450 121.223 -0.061 0.000 2.023 153 L HA -0.108 4.233 4.340 0.001 0.000 0.205 153 L C 2.156 179.015 176.870 -0.018 0.000 1.073 153 L CA 2.039 56.848 54.840 -0.051 0.000 0.745 153 L CB -0.951 41.063 42.059 -0.075 0.000 0.900 153 L HN 0.279 nan 8.230 nan 0.000 0.435 154 D N -0.685 119.726 120.400 0.019 0.000 2.123 154 D HA -0.188 4.453 4.640 0.001 0.000 0.196 154 D C 2.121 178.418 176.300 -0.004 0.000 0.992 154 D CA 2.136 56.167 54.000 0.053 0.000 0.833 154 D CB -0.367 40.492 40.800 0.098 0.000 0.954 154 D HN 0.580 nan 8.370 nan 0.000 0.455 155 T N -0.919 113.617 114.554 -0.030 0.000 2.951 155 T HA -0.117 4.234 4.350 0.001 0.000 0.268 155 T C 2.076 176.742 174.700 -0.056 0.000 1.073 155 T CA 1.557 63.628 62.100 -0.047 0.000 1.134 155 T CB -0.310 68.511 68.868 -0.079 0.000 0.884 155 T HN 0.114 nan 8.240 nan 0.000 0.479 156 S N 2.041 117.703 115.700 -0.064 0.000 2.383 156 S HA -0.163 4.308 4.470 0.001 0.000 0.229 156 S C 2.214 176.739 174.600 -0.125 0.000 1.030 156 S CA 0.776 58.930 58.200 -0.076 0.000 1.002 156 S CB -0.496 62.654 63.200 -0.083 0.000 0.829 156 S HN 0.611 nan 8.310 nan 0.000 0.467 157 R N 0.357 120.752 120.500 -0.175 0.000 2.062 157 R HA 0.138 4.479 4.340 0.001 0.000 0.231 157 R C 2.450 178.463 176.300 -0.479 0.000 1.136 157 R CA 1.270 57.127 56.100 -0.406 0.000 0.948 157 R CB -0.748 29.418 30.300 -0.224 0.000 0.845 157 R HN 0.390 nan 8.270 nan 0.000 0.430 158 L N 1.752 122.901 121.223 -0.123 0.000 2.012 158 L HA -0.180 4.161 4.340 0.001 0.000 0.210 158 L C 1.659 178.546 176.870 0.029 0.000 1.073 158 L CA 1.892 56.760 54.840 0.046 0.000 0.748 158 L CB -0.342 41.764 42.059 0.077 0.000 0.891 158 L HN -0.008 nan 8.230 nan 0.000 0.431 159 K N -1.723 118.671 120.400 -0.010 0.000 2.032 159 K HA -0.254 4.067 4.320 0.001 0.000 0.209 159 K C 2.159 178.755 176.600 -0.006 0.000 1.048 159 K CA 2.041 58.328 56.287 -0.001 0.000 0.927 159 K CB -0.599 31.899 32.500 -0.003 0.000 0.712 159 K HN 0.341 nan 8.250 nan 0.000 0.441 160 Y N 0.606 120.809 120.300 -0.162 0.000 2.145 160 Y HA -0.271 4.279 4.550 0.000 0.000 0.286 160 Y C 1.870 177.749 175.900 -0.035 0.000 1.145 160 Y CA 1.460 59.472 58.100 -0.147 0.000 1.148 160 Y CB -0.452 37.862 38.460 -0.244 0.000 0.981 160 Y HN 0.097 nan 8.280 nan 0.000 0.507 161 Y N -0.689 119.617 120.300 0.010 0.000 2.181 161 Y HA -0.271 4.279 4.550 0.001 0.000 0.288 161 Y C 2.499 178.334 175.900 -0.108 0.000 1.146 161 Y CA 1.068 59.135 58.100 -0.055 0.000 1.164 161 Y CB -0.351 38.141 38.460 0.054 0.000 0.982 161 Y HN 0.093 nan 8.280 nan 0.000 0.515 162 I N -0.116 120.499 120.570 0.076 0.000 2.252 162 I HA -0.312 3.858 4.170 0.001 0.000 0.245 162 I C 2.636 178.698 176.117 -0.092 0.000 1.102 162 I CA 1.562 62.860 61.300 -0.003 0.000 1.385 162 I CB -0.498 37.503 38.000 0.002 0.000 1.064 162 I HN 0.251 nan 8.210 nan 0.000 0.414 163 S N 0.480 116.095 115.700 -0.142 0.000 2.399 163 S HA -0.251 4.220 4.470 0.001 0.000 0.231 163 S C 1.901 176.380 174.600 -0.202 0.000 1.022 163 S CA 1.094 59.188 58.200 -0.176 0.000 0.983 163 S CB -0.471 62.622 63.200 -0.178 0.000 0.803 163 S HN 0.509 nan 8.310 nan 0.000 0.480 164 Q N 0.751 120.385 119.800 -0.276 0.000 2.079 164 Q HA -0.068 4.273 4.340 0.001 0.000 0.200 164 Q C 2.223 178.160 176.000 -0.106 0.000 0.974 164 Q CA 1.575 57.245 55.803 -0.222 0.000 0.840 164 Q CB -0.214 28.385 28.738 -0.232 0.000 0.898 164 Q HN 0.565 nan 8.270 nan 0.000 0.430 165 K N 1.191 121.544 120.400 -0.079 0.000 2.057 165 K HA -0.074 4.247 4.320 0.001 0.000 0.206 165 K C 1.547 178.127 176.600 -0.035 0.000 1.050 165 K CA 1.188 57.449 56.287 -0.044 0.000 0.935 165 K CB -0.082 32.400 32.500 -0.032 0.000 0.715 165 K HN 0.136 nan 8.250 nan 0.000 0.439 166 L N 0.551 121.740 121.223 -0.057 0.000 2.558 166 L HA 0.130 4.471 4.340 0.001 0.000 0.225 166 L C 0.330 177.189 176.870 -0.020 0.000 1.128 166 L CA 0.154 54.972 54.840 -0.038 0.000 0.868 166 L CB -0.515 41.468 42.059 -0.127 0.000 1.006 166 L HN 0.444 nan 8.230 nan 0.000 0.454 167 N N 1.065 119.742 118.700 -0.039 0.000 2.738 167 N HA -0.162 4.578 4.740 0.001 0.000 0.249 167 N C -0.504 174.997 175.510 -0.016 0.000 1.047 167 N CA 0.312 53.347 53.050 -0.025 0.000 0.707 167 N CB -0.351 38.135 38.487 -0.001 0.000 0.937 167 N HN 0.240 nan 8.380 nan 0.000 0.545 168 V N -2.752 117.138 119.914 -0.040 0.000 3.074 168 V HA 0.544 4.664 4.120 0.001 0.000 0.314 168 V C 1.008 177.085 176.094 -0.029 0.000 1.117 168 V CA -1.154 61.130 62.300 -0.027 0.000 1.014 168 V CB 1.689 33.487 31.823 -0.042 0.000 1.057 168 V HN 0.242 nan 8.190 nan 0.000 0.438 169 C N 4.141 123.436 119.300 -0.007 0.000 2.590 169 C HA 0.264 4.724 4.460 0.001 0.000 0.411 169 C C -0.372 174.620 174.990 0.003 0.000 1.420 169 C CA -0.032 58.990 59.018 0.007 0.000 1.643 169 C CB 0.170 27.919 27.740 0.016 0.000 2.528 169 C HN 0.917 nan 8.230 nan 0.000 0.606 170 P HA -0.168 nan 4.420 nan 0.000 0.216 170 P C 1.610 178.930 177.300 0.032 0.000 1.154 170 P CA 1.547 64.676 63.100 0.049 0.000 0.865 170 P CB -0.076 31.739 31.700 0.192 0.000 0.789 171 R N -0.638 119.881 120.500 0.031 0.000 2.307 171 R HA -0.063 4.277 4.340 0.001 0.000 0.199 171 R C 0.881 177.187 176.300 0.009 0.000 1.000 171 R CA 0.670 56.780 56.100 0.018 0.000 1.023 171 R CB -0.353 29.957 30.300 0.017 0.000 0.908 171 R HN 0.103 nan 8.270 nan 0.000 0.473 172 D N -0.063 120.339 120.400 0.003 0.000 2.371 172 D HA -0.028 4.613 4.640 0.001 0.000 0.221 172 D C 0.010 176.299 176.300 -0.018 0.000 0.986 172 D CA 0.511 54.510 54.000 -0.002 0.000 0.899 172 D CB 0.309 41.109 40.800 -0.001 0.000 0.902 172 D HN -0.039 nan 8.370 nan 0.000 0.530 173 V N 1.223 121.121 119.914 -0.028 0.000 2.465 173 V HA 0.189 4.310 4.120 0.001 0.000 0.279 173 V C 0.269 176.361 176.094 -0.003 0.000 1.045 173 V CA -0.622 61.658 62.300 -0.034 0.000 0.938 173 V CB 1.307 33.101 31.823 -0.048 0.000 0.986 173 V HN -0.045 nan 8.190 nan 0.000 0.467 174 N N 2.121 120.832 118.700 0.018 0.000 2.314 174 N HA 0.828 5.569 4.740 0.001 0.000 0.304 174 N C -0.845 174.708 175.510 0.072 0.000 1.073 174 N CA -0.283 52.788 53.050 0.034 0.000 0.822 174 N CB 1.866 40.391 38.487 0.064 0.000 1.280 174 N HN 0.905 nan 8.380 nan 0.000 0.489 175 A N 1.754 124.591 122.820 0.028 0.000 2.608 175 A HA 0.402 4.722 4.320 0.001 0.000 0.292 175 A C -1.971 175.561 177.584 -0.087 0.000 1.066 175 A CA -0.591 51.496 52.037 0.083 0.000 0.676 175 A CB 1.224 20.264 19.000 0.066 0.000 1.277 175 A HN 0.739 nan 8.150 nan 0.000 0.413 176 H N 0.559 119.657 119.070 0.046 0.000 2.547 176 H HA 0.592 5.148 4.556 0.001 0.000 0.342 176 H C -1.262 174.037 175.328 -0.048 0.000 1.048 176 H CA -0.208 55.831 56.048 -0.016 0.000 1.204 176 H CB 1.657 31.366 29.762 -0.089 0.000 1.493 176 H HN 0.504 nan 8.280 nan 0.000 0.511 177 I N 4.032 124.608 120.570 0.010 0.000 2.466 177 I HA 0.272 4.442 4.170 0.001 0.000 0.289 177 I C 0.007 176.117 176.117 -0.012 0.000 1.026 177 I CA -0.922 60.364 61.300 -0.024 0.000 1.078 177 I CB 1.920 39.895 38.000 -0.042 0.000 1.249 177 I HN 0.276 nan 8.210 nan 0.000 0.429 178 V N 2.015 121.908 119.914 -0.034 0.000 3.158 178 V HA 1.024 5.145 4.120 0.001 0.000 0.311 178 V C 0.435 176.405 176.094 -0.208 0.000 1.181 178 V CA 0.320 62.595 62.300 -0.042 0.000 1.054 178 V CB 1.161 33.012 31.823 0.047 0.000 1.085 178 V HN 0.982 nan 8.190 nan 0.000 0.446 179 G N 0.314 108.866 108.800 -0.412 0.000 5.005 179 G HA2 0.259 4.219 3.960 0.001 0.000 0.251 179 G HA3 0.259 4.219 3.960 0.001 0.000 0.251 179 G C 0.359 174.961 174.900 -0.498 0.000 1.536 179 G CA 0.442 44.977 45.100 -0.941 0.000 1.060 179 G HN 2.601 nan 8.290 nan 0.000 0.683 180 A N -0.954 121.689 122.820 -0.295 0.000 2.572 180 A HA 0.674 4.995 4.320 0.001 0.000 0.295 180 A C -0.908 176.645 177.584 -0.052 0.000 1.072 180 A CA 0.520 52.465 52.037 -0.153 0.000 0.691 180 A CB 1.337 20.233 19.000 -0.173 0.000 1.291 180 A HN 1.762 nan 8.150 nan 0.000 0.404 181 H N 0.406 119.426 119.070 -0.082 0.000 2.908 181 H HA 0.567 5.124 4.556 0.002 0.000 0.269 181 H C 0.428 175.732 175.328 -0.041 0.000 1.303 181 H CA 1.087 57.108 56.048 -0.046 0.000 1.341 181 H CB 0.017 29.767 29.762 -0.019 0.000 1.519 181 H HN 1.210 nan 8.280 nan 0.000 0.505 182 G N 2.782 111.393 108.800 -0.315 0.000 2.341 182 G HA2 -0.096 3.865 3.960 0.001 0.000 0.299 182 G HA3 -0.096 3.865 3.960 0.001 0.000 0.299 182 G C -0.077 174.716 174.900 -0.179 0.000 1.274 182 G CA -0.780 44.156 45.100 -0.272 0.000 0.853 182 G HN 0.385 nan 8.290 nan 0.000 0.493 183 N N -0.173 118.445 118.700 -0.136 0.000 2.443 183 N HA -0.034 4.707 4.740 0.001 0.000 0.184 183 N C 1.285 176.751 175.510 -0.074 0.000 1.037 183 N CA 0.717 53.716 53.050 -0.084 0.000 0.896 183 N CB 0.158 38.604 38.487 -0.068 0.000 0.959 183 N HN 0.252 nan 8.380 nan 0.000 0.442 184 K N 0.975 121.318 120.400 -0.095 0.000 2.437 184 K HA 0.157 4.477 4.320 0.001 0.000 0.205 184 K C 0.472 177.004 176.600 -0.114 0.000 1.026 184 K CA -0.226 56.006 56.287 -0.092 0.000 1.153 184 K CB -0.232 32.210 32.500 -0.096 0.000 0.863 184 K HN 0.411 nan 8.250 nan 0.000 0.502 185 M N -0.401 119.131 119.600 -0.112 0.000 2.248 185 M HA 0.025 4.505 4.480 0.001 0.000 0.343 185 M C -0.087 176.148 176.300 -0.109 0.000 1.243 185 M CA 0.449 55.682 55.300 -0.112 0.000 1.025 185 M CB 0.111 32.664 32.600 -0.078 0.000 1.759 185 M HN -0.341 nan 8.290 nan 0.000 0.452 186 V N 5.383 125.226 119.914 -0.118 0.000 2.348 186 V HA 0.274 4.395 4.120 0.001 0.000 0.270 186 V C -0.180 175.846 176.094 -0.114 0.000 1.037 186 V CA -0.594 61.648 62.300 -0.096 0.000 0.872 186 V CB 0.723 32.508 31.823 -0.063 0.000 1.002 186 V HN 0.688 nan 8.190 nan 0.000 0.464 187 L N 6.601 127.705 121.223 -0.199 0.000 2.268 187 L HA 0.393 4.733 4.340 0.001 0.000 0.289 187 L C 0.032 176.741 176.870 -0.269 0.000 1.064 187 L CA 0.317 54.936 54.840 -0.368 0.000 0.824 187 L CB 0.901 42.456 42.059 -0.839 0.000 1.202 187 L HN 0.491 nan 8.230 nan 0.000 0.433 188 L N 4.640 125.820 121.223 -0.071 0.000 2.328 188 L HA 0.202 4.543 4.340 0.001 0.000 0.280 188 L C 1.643 178.643 176.870 0.217 0.000 1.111 188 L CA -0.222 54.689 54.840 0.119 0.000 0.909 188 L CB 0.307 42.481 42.059 0.191 0.000 1.277 188 L HN 0.660 nan 8.230 nan 0.000 0.433 189 K N 2.518 123.072 120.400 0.256 0.000 2.113 189 K HA -0.232 4.089 4.320 0.001 0.000 0.208 189 K C 2.053 178.801 176.600 0.246 0.000 1.047 189 K CA 1.602 58.118 56.287 0.381 0.000 0.928 189 K CB 0.076 32.825 32.500 0.414 0.000 0.716 189 K HN 0.466 nan 8.250 nan 0.000 0.446 190 R N -0.695 119.917 120.500 0.187 0.000 2.193 190 R HA -0.131 4.209 4.340 0.001 0.000 0.229 190 R C 0.686 176.941 176.300 -0.075 0.000 1.110 190 R CA 1.326 57.442 56.100 0.026 0.000 0.988 190 R CB -0.015 30.248 30.300 -0.062 0.000 0.871 190 R HN 0.282 nan 8.270 nan 0.000 0.458 191 Y N -0.077 120.280 120.300 0.096 0.000 2.625 191 Y HA 0.298 4.848 4.550 0.001 0.000 0.285 191 Y C -0.212 175.786 175.900 0.163 0.000 1.168 191 Y CA -0.353 57.806 58.100 0.099 0.000 1.250 191 Y CB 0.419 38.909 38.460 0.049 0.000 1.130 191 Y HN -0.070 nan 8.280 nan 0.000 0.526 192 I N 1.126 121.835 120.570 0.231 0.000 2.353 192 I HA 0.320 4.491 4.170 0.001 0.000 0.293 192 I C 0.146 176.337 176.117 0.124 0.000 0.992 192 I CA -0.463 60.949 61.300 0.185 0.000 1.268 192 I CB 1.357 39.468 38.000 0.185 0.000 1.387 192 I HN 0.055 nan 8.210 nan 0.000 0.478 193 T N 2.463 117.077 114.554 0.100 0.000 2.906 193 T HA 0.748 5.099 4.350 0.001 0.000 0.295 193 T C -0.720 173.979 174.700 -0.001 0.000 1.075 193 T CA -0.799 61.342 62.100 0.069 0.000 1.005 193 T CB 2.169 71.091 68.868 0.089 0.000 1.136 193 T HN 0.188 nan 8.240 nan 0.000 0.498 194 V N 1.217 121.110 119.914 -0.035 0.000 2.482 194 V HA 0.659 4.780 4.120 0.001 0.000 0.295 194 V C 1.111 177.209 176.094 0.006 0.000 1.026 194 V CA -0.129 62.082 62.300 -0.149 0.000 0.856 194 V CB 0.727 32.175 31.823 -0.625 0.000 1.001 194 V HN 1.558 nan 8.190 nan 0.000 0.424 195 G N 3.514 112.324 108.800 0.017 0.000 2.321 195 G HA2 0.024 3.984 3.960 0.001 0.000 0.287 195 G HA3 0.024 3.984 3.960 0.001 0.000 0.287 195 G C 1.228 176.176 174.900 0.079 0.000 1.018 195 G CA 0.926 46.062 45.100 0.062 0.000 0.855 195 G HN 2.392 nan 8.290 nan 0.000 0.507 196 G N -1.844 106.999 108.800 0.072 0.000 2.184 196 G HA2 -0.270 3.690 3.960 0.001 0.000 0.264 196 G HA3 -0.270 3.690 3.960 0.001 0.000 0.264 196 G C 0.378 175.334 174.900 0.093 0.000 0.975 196 G CA 0.558 45.704 45.100 0.077 0.000 0.642 196 G HN 1.333 nan 8.290 nan 0.000 0.536 197 I N 1.586 122.236 120.570 0.134 0.000 2.392 197 I HA 0.355 4.525 4.170 0.001 0.000 0.295 197 I C -2.024 174.200 176.117 0.180 0.000 0.985 197 I CA -2.696 58.707 61.300 0.170 0.000 1.221 197 I CB 1.679 39.849 38.000 0.283 0.000 1.366 197 I HN -0.191 nan 8.210 nan 0.000 0.467 198 P HA -0.062 nan 4.420 nan 0.000 0.262 198 P C 0.549 177.971 177.300 0.204 0.000 1.182 198 P CA -0.119 63.054 63.100 0.122 0.000 0.761 198 P CB 0.572 32.316 31.700 0.073 0.000 0.795 199 L N 3.977 125.297 121.223 0.162 0.000 2.127 199 L HA -0.235 4.106 4.340 0.001 0.000 0.211 199 L C 2.162 179.164 176.870 0.219 0.000 1.089 199 L CA 1.966 56.913 54.840 0.179 0.000 0.757 199 L CB -1.008 41.107 42.059 0.093 0.000 0.899 199 L HN 0.299 nan 8.230 nan 0.000 0.434 200 Q N 0.121 120.006 119.800 0.142 0.000 2.181 200 Q HA -0.241 4.100 4.340 0.001 0.000 0.205 200 Q C 1.983 178.041 176.000 0.097 0.000 0.980 200 Q CA 2.006 57.869 55.803 0.100 0.000 0.862 200 Q CB -0.188 28.585 28.738 0.059 0.000 0.905 200 Q HN 0.671 nan 8.270 nan 0.000 0.429 201 E N -1.079 119.187 120.200 0.109 0.000 2.110 201 E HA -0.173 4.178 4.350 0.001 0.000 0.193 201 E C 1.670 178.231 176.600 -0.065 0.000 0.988 201 E CA 1.128 57.524 56.400 -0.006 0.000 0.804 201 E CB -0.231 29.423 29.700 -0.077 0.000 0.745 201 E HN 0.425 nan 8.360 nan 0.000 0.458 202 F N 0.779 120.732 119.950 0.006 0.000 2.234 202 F HA -0.083 4.444 4.527 0.001 0.000 0.299 202 F C 2.189 177.988 175.800 -0.002 0.000 1.087 202 F CA 0.737 58.739 58.000 0.003 0.000 1.340 202 F CB -0.247 38.757 39.000 0.007 0.000 1.031 202 F HN -0.036 nan 8.300 nan 0.000 0.500 203 I N -0.075 120.597 120.570 0.171 0.000 2.202 203 I HA -0.298 3.873 4.170 0.001 0.000 0.242 203 I C 2.011 178.152 176.117 0.041 0.000 1.091 203 I CA 1.050 62.400 61.300 0.083 0.000 1.368 203 I CB -0.538 37.498 38.000 0.060 0.000 1.058 203 I HN 0.091 nan 8.210 nan 0.000 0.410 204 N N 1.159 119.874 118.700 0.025 0.000 2.149 204 N HA -0.164 4.577 4.740 0.001 0.000 0.188 204 N C 1.324 176.824 175.510 -0.017 0.000 1.019 204 N CA 1.183 54.232 53.050 -0.002 0.000 0.857 204 N CB -0.555 37.923 38.487 -0.015 0.000 0.997 204 N HN 0.346 nan 8.380 nan 0.000 0.426 205 N N 1.133 119.814 118.700 -0.031 0.000 2.461 205 N HA 0.020 4.760 4.740 0.001 0.000 0.188 205 N C -0.248 175.256 175.510 -0.010 0.000 1.134 205 N CA 0.165 53.189 53.050 -0.044 0.000 0.878 205 N CB 0.162 38.585 38.487 -0.106 0.000 0.972 205 N HN 0.274 nan 8.380 nan 0.000 0.456 206 K N -0.324 120.083 120.400 0.011 0.000 3.129 206 K HA -0.174 4.147 4.320 0.001 0.000 0.273 206 K C 0.554 177.174 176.600 0.033 0.000 1.123 206 K CA 0.275 56.573 56.287 0.018 0.000 0.800 206 K CB -1.795 30.708 32.500 0.006 0.000 1.238 206 K HN 0.243 nan 8.250 nan 0.000 0.492 207 L N -0.229 121.034 121.223 0.066 0.000 2.375 207 L HA 0.261 4.602 4.340 0.001 0.000 0.215 207 L C 1.098 178.020 176.870 0.086 0.000 1.108 207 L CA 0.521 55.420 54.840 0.098 0.000 0.830 207 L CB 0.289 42.462 42.059 0.191 0.000 0.959 207 L HN 0.327 nan 8.230 nan 0.000 0.457 208 I N -0.670 119.948 120.570 0.080 0.000 2.722 208 I HA 0.218 4.389 4.170 0.001 0.000 0.292 208 I C -0.344 175.785 176.117 0.021 0.000 1.267 208 I CA -0.455 60.867 61.300 0.037 0.000 1.036 208 I CB 2.140 40.156 38.000 0.026 0.000 1.281 208 I HN -0.051 nan 8.210 nan 0.000 0.423 209 S N 4.093 119.788 115.700 -0.007 0.000 2.687 209 S HA 0.364 4.835 4.470 0.001 0.000 0.283 209 S C 0.540 175.112 174.600 -0.047 0.000 1.170 209 S CA -0.596 57.593 58.200 -0.018 0.000 1.008 209 S CB 1.615 64.803 63.200 -0.020 0.000 1.026 209 S HN 0.686 nan 8.310 nan 0.000 0.541 210 D N 1.216 121.589 120.400 -0.046 0.000 2.149 210 D HA -0.102 4.539 4.640 0.001 0.000 0.198 210 D C 2.124 178.361 176.300 -0.105 0.000 0.990 210 D CA 1.715 55.668 54.000 -0.077 0.000 0.839 210 D CB -0.499 40.272 40.800 -0.047 0.000 0.948 210 D HN 0.713 nan 8.370 nan 0.000 0.460 211 A N 1.227 124.005 122.820 -0.071 0.000 1.930 211 A HA -0.182 4.139 4.320 0.001 0.000 0.217 211 A C 2.082 179.616 177.584 -0.084 0.000 1.175 211 A CA 1.198 53.194 52.037 -0.068 0.000 0.627 211 A CB -0.428 18.548 19.000 -0.041 0.000 0.815 211 A HN 0.165 nan 8.150 nan 0.000 0.443 212 E N -0.783 119.370 120.200 -0.078 0.000 2.077 212 E HA -0.198 4.152 4.350 0.001 0.000 0.193 212 E C 1.910 178.436 176.600 -0.123 0.000 0.989 212 E CA 1.238 57.591 56.400 -0.078 0.000 0.800 212 E CB -0.231 29.436 29.700 -0.054 0.000 0.746 212 E HN 0.489 nan 8.360 nan 0.000 0.452 213 L N 1.486 122.595 121.223 -0.190 0.000 2.093 213 L HA -0.176 4.165 4.340 0.001 0.000 0.208 213 L C 2.232 178.763 176.870 -0.565 0.000 1.085 213 L CA 1.792 56.413 54.840 -0.365 0.000 0.755 213 L CB -0.283 41.515 42.059 -0.434 0.000 0.904 213 L HN 0.070 nan 8.230 nan 0.000 0.435 214 E N -0.686 119.276 120.200 -0.397 0.000 2.085 214 E HA -0.262 4.088 4.350 0.001 0.000 0.194 214 E C 2.084 178.635 176.600 -0.082 0.000 0.994 214 E CA 1.263 57.513 56.400 -0.251 0.000 0.801 214 E CB -0.159 29.472 29.700 -0.115 0.000 0.743 214 E HN 0.603 nan 8.360 nan 0.000 0.453 215 A N 0.733 123.508 122.820 -0.075 0.000 1.930 215 A HA -0.129 4.191 4.320 0.001 0.000 0.217 215 A C 2.145 179.728 177.584 -0.001 0.000 1.175 215 A CA 1.116 53.135 52.037 -0.029 0.000 0.627 215 A CB -0.511 18.462 19.000 -0.046 0.000 0.815 215 A HN 0.332 nan 8.150 nan 0.000 0.443 216 I N -1.312 119.257 120.570 -0.003 0.000 2.286 216 I HA -0.218 3.953 4.170 0.001 0.000 0.248 216 I C 2.173 178.472 176.117 0.304 0.000 1.115 216 I CA 0.960 62.319 61.300 0.098 0.000 1.392 216 I CB -0.295 37.778 38.000 0.122 0.000 1.065 216 I HN 0.245 nan 8.210 nan 0.000 0.418 217 F N 1.243 121.235 119.950 0.071 0.000 2.102 217 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 217 F C 2.389 178.229 175.800 0.068 0.000 1.105 217 F CA 1.220 59.267 58.000 0.079 0.000 1.239 217 F CB -1.228 37.809 39.000 0.061 0.000 0.991 217 F HN 0.136 nan 8.300 nan 0.000 0.474 218 D N -0.351 120.196 120.400 0.246 0.000 2.123 218 D HA -0.176 4.465 4.640 0.001 0.000 0.196 218 D C 2.406 178.772 176.300 0.109 0.000 0.992 218 D CA 1.050 55.133 54.000 0.138 0.000 0.833 218 D CB -0.431 40.420 40.800 0.086 0.000 0.954 218 D HN 0.167 nan 8.370 nan 0.000 0.455 219 R N 0.152 120.702 120.500 0.084 0.000 2.081 219 R HA -0.111 4.230 4.340 0.001 0.000 0.235 219 R C 2.014 178.416 176.300 0.170 0.000 1.131 219 R CA 1.613 57.732 56.100 0.031 0.000 0.960 219 R CB -0.203 29.989 30.300 -0.180 0.000 0.856 219 R HN 0.081 nan 8.270 nan 0.000 0.436 220 T N 0.250 114.973 114.554 0.283 0.000 2.708 220 T HA -0.113 4.238 4.350 0.001 0.000 0.266 220 T C 1.810 176.616 174.700 0.177 0.000 1.037 220 T CA 1.554 63.845 62.100 0.318 0.000 1.146 220 T CB -0.171 68.856 68.868 0.266 0.000 0.865 220 T HN 0.043 nan 8.240 nan 0.000 0.435 221 V N 2.008 121.997 119.914 0.125 0.000 2.343 221 V HA -0.157 3.964 4.120 0.001 0.000 0.247 221 V C 1.643 177.789 176.094 0.087 0.000 1.051 221 V CA 1.715 64.059 62.300 0.074 0.000 1.036 221 V CB -0.682 31.171 31.823 0.050 0.000 0.654 221 V HN 0.525 nan 8.190 nan 0.000 0.451 222 N N -1.029 117.732 118.700 0.101 0.000 2.314 222 N HA 0.002 4.743 4.740 0.001 0.000 0.200 222 N C 1.415 176.988 175.510 0.104 0.000 1.135 222 N CA 0.306 53.417 53.050 0.102 0.000 0.835 222 N CB 0.271 38.806 38.487 0.079 0.000 0.989 222 N HN 0.307 nan 8.380 nan 0.000 0.478 223 T N 0.215 114.846 114.554 0.129 0.000 2.708 223 T HA -0.156 4.194 4.350 0.001 0.000 0.266 223 T C 2.116 176.852 174.700 0.060 0.000 1.037 223 T CA 1.406 63.584 62.100 0.130 0.000 1.146 223 T CB -0.195 68.794 68.868 0.201 0.000 0.865 223 T HN 0.382 nan 8.240 nan 0.000 0.435 224 A N 1.185 124.042 122.820 0.062 0.000 1.902 224 A HA -0.028 4.292 4.320 0.001 0.000 0.217 224 A C 2.234 179.670 177.584 -0.247 0.000 1.181 224 A CA 1.371 53.372 52.037 -0.060 0.000 0.623 224 A CB -0.844 18.201 19.000 0.075 0.000 0.818 224 A HN 0.422 nan 8.150 nan 0.000 0.443 225 L N 0.147 121.349 121.223 -0.035 0.000 2.046 225 L HA -0.168 4.172 4.340 0.001 0.000 0.208 225 L C 2.283 179.115 176.870 -0.063 0.000 1.077 225 L CA 2.704 57.539 54.840 -0.008 0.000 0.747 225 L CB -0.615 41.573 42.059 0.215 0.000 0.896 225 L HN 0.621 nan 8.230 nan 0.000 0.432 226 E N -0.360 119.829 120.200 -0.019 0.000 2.058 226 E HA -0.249 4.102 4.350 0.001 0.000 0.194 226 E C 2.214 178.787 176.600 -0.044 0.000 0.997 226 E CA 1.933 58.325 56.400 -0.014 0.000 0.801 226 E CB -0.235 29.474 29.700 0.014 0.000 0.746 226 E HN 0.651 nan 8.360 nan 0.000 0.450 227 I N 0.348 120.874 120.570 -0.072 0.000 2.315 227 I HA -0.215 3.955 4.170 0.001 0.000 0.248 227 I C 2.376 178.414 176.117 -0.131 0.000 1.117 227 I CA 0.397 61.653 61.300 -0.074 0.000 1.404 227 I CB -0.077 37.877 38.000 -0.075 0.000 1.071 227 I HN 0.055 nan 8.210 nan 0.000 0.419 228 V N 1.238 120.985 119.914 -0.278 0.000 2.332 228 V HA -0.303 3.818 4.120 0.001 0.000 0.248 228 V C 2.098 178.085 176.094 -0.179 0.000 1.055 228 V CA 1.984 64.067 62.300 -0.361 0.000 1.038 228 V CB -0.738 30.649 31.823 -0.728 0.000 0.651 228 V HN 0.497 nan 8.190 nan 0.000 0.450 229 N N -0.396 118.238 118.700 -0.110 0.000 2.409 229 N HA 0.026 4.766 4.740 0.001 0.000 0.179 229 N C 1.713 177.217 175.510 -0.010 0.000 1.032 229 N CA 0.942 53.968 53.050 -0.040 0.000 0.898 229 N CB 0.107 38.587 38.487 -0.012 0.000 0.971 229 N HN 0.412 nan 8.380 nan 0.000 0.441 230 L N -1.036 120.187 121.223 -0.001 0.000 2.270 230 L HA -0.034 4.306 4.340 0.001 0.000 0.210 230 L C 1.790 178.721 176.870 0.101 0.000 1.104 230 L CA 0.923 55.785 54.840 0.035 0.000 0.804 230 L CB 0.030 42.107 42.059 0.030 0.000 0.937 230 L HN 0.237 nan 8.230 nan 0.000 0.450 231 H N -1.732 117.314 119.070 -0.041 0.000 2.859 231 H HA 0.539 5.095 4.556 0.001 0.000 0.125 231 H C -0.812 174.508 175.328 -0.014 0.000 1.201 231 H CA 0.309 56.346 56.048 -0.018 0.000 1.150 231 H CB 0.560 30.315 29.762 -0.011 0.000 0.781 231 H HN -0.001 nan 8.280 nan 0.000 0.238 232 A N -0.172 122.433 122.820 -0.359 0.000 2.586 232 A HA 0.507 4.827 4.320 0.001 0.000 0.291 232 A C -0.961 176.457 177.584 -0.277 0.000 1.062 232 A CA 0.002 51.786 52.037 -0.421 0.000 0.666 232 A CB 0.545 19.128 19.000 -0.695 0.000 1.281 232 A HN 0.451 nan 8.150 nan 0.000 0.421 233 S N 1.209 116.766 115.700 -0.238 0.000 2.575 233 S HA 0.372 4.843 4.470 0.001 0.000 0.295 233 S C -2.156 172.433 174.600 -0.018 0.000 1.267 233 S CA -0.408 57.669 58.200 -0.204 0.000 1.074 233 S CB -0.280 62.877 63.200 -0.070 0.000 0.829 233 S HN 0.401 nan 8.310 nan 0.000 0.497 234 P HA 0.134 nan 4.420 nan 0.000 0.267 234 P C -0.355 177.006 177.300 0.103 0.000 1.200 234 P CA 0.145 63.227 63.100 -0.028 0.000 0.772 234 P CB 0.131 31.802 31.700 -0.048 0.000 0.855 235 Y N -0.935 119.354 120.300 -0.018 0.000 2.498 235 Y HA 0.199 4.749 4.550 0.000 0.000 0.278 235 Y C 1.319 177.213 175.900 -0.010 0.000 1.148 235 Y CA -0.171 57.922 58.100 -0.013 0.000 1.126 235 Y CB -0.854 37.596 38.460 -0.016 0.000 1.320 235 Y HN -0.045 nan 8.280 nan 0.000 0.538 236 V N 1.715 121.479 119.914 -0.250 0.000 2.270 236 V HA -0.174 3.947 4.120 0.001 0.000 0.245 236 V C 2.760 178.807 176.094 -0.079 0.000 1.043 236 V CA 2.437 64.662 62.300 -0.126 0.000 1.014 236 V CB -1.131 30.565 31.823 -0.211 0.000 0.645 236 V HN 0.557 nan 8.190 nan 0.000 0.447 237 A N 0.363 123.116 122.820 -0.111 0.000 1.898 237 A HA -0.052 4.268 4.320 0.001 0.000 0.216 237 A C 0.525 178.080 177.584 -0.049 0.000 1.181 237 A CA 1.680 53.665 52.037 -0.086 0.000 0.620 237 A CB -1.814 17.121 19.000 -0.108 0.000 0.819 237 A HN 0.526 nan 8.150 nan 0.000 0.442 238 P HA -0.199 nan 4.420 nan 0.000 0.215 238 P C 1.810 179.110 177.300 0.000 0.000 1.157 238 P CA 2.184 65.279 63.100 -0.010 0.000 0.874 238 P CB -0.136 31.578 31.700 0.023 0.000 0.790 239 A N -0.137 122.696 122.820 0.021 0.000 1.883 239 A HA -0.167 4.154 4.320 0.001 0.000 0.217 239 A C 2.351 179.941 177.584 0.011 0.000 1.186 239 A CA 2.379 54.432 52.037 0.026 0.000 0.624 239 A CB -1.666 17.364 19.000 0.049 0.000 0.822 239 A HN 0.205 nan 8.150 nan 0.000 0.444 240 A N -0.291 122.526 122.820 -0.004 0.000 1.933 240 A HA 0.172 4.493 4.320 0.001 0.000 0.218 240 A C 2.501 180.079 177.584 -0.009 0.000 1.175 240 A CA 2.083 54.114 52.037 -0.010 0.000 0.628 240 A CB -0.984 17.999 19.000 -0.029 0.000 0.814 240 A HN 1.066 nan 8.150 nan 0.000 0.444 241 A N -0.009 122.800 122.820 -0.018 0.000 1.902 241 A HA -0.082 4.239 4.320 0.001 0.000 0.217 241 A C 2.101 179.685 177.584 -0.001 0.000 1.181 241 A CA 1.547 53.573 52.037 -0.018 0.000 0.623 241 A CB -0.617 18.361 19.000 -0.037 0.000 0.818 241 A HN 0.490 nan 8.150 nan 0.000 0.443 242 I N -0.019 120.553 120.570 0.003 0.000 2.226 242 I HA -0.227 3.943 4.170 0.001 0.000 0.245 242 I C 2.043 178.184 176.117 0.039 0.000 1.100 242 I CA 0.868 62.180 61.300 0.019 0.000 1.374 242 I CB -0.235 37.774 38.000 0.015 0.000 1.057 242 I HN 0.232 nan 8.210 nan 0.000 0.413 243 I N 0.561 121.150 120.570 0.032 0.000 2.394 243 I HA -0.241 3.929 4.170 0.001 0.000 0.251 243 I C 2.499 178.641 176.117 0.042 0.000 1.136 243 I CA 1.404 62.728 61.300 0.041 0.000 1.425 243 I CB -1.256 36.763 38.000 0.031 0.000 1.079 243 I HN 0.389 nan 8.210 nan 0.000 0.425 244 E N 0.867 121.085 120.200 0.030 0.000 2.077 244 E HA -0.236 4.114 4.350 0.001 0.000 0.193 244 E C 2.335 178.963 176.600 0.046 0.000 0.989 244 E CA 1.370 57.787 56.400 0.028 0.000 0.800 244 E CB 0.021 29.729 29.700 0.013 0.000 0.746 244 E HN 0.374 nan 8.360 nan 0.000 0.452 245 M N 0.224 119.860 119.600 0.060 0.000 2.086 245 M HA -0.127 4.354 4.480 0.001 0.000 0.261 245 M C 2.455 178.837 176.300 0.137 0.000 1.067 245 M CA 1.714 57.073 55.300 0.098 0.000 1.116 245 M CB -0.174 32.490 32.600 0.108 0.000 1.348 245 M HN 0.206 nan 8.290 nan 0.000 0.407 246 A N -0.160 122.743 122.820 0.139 0.000 1.933 246 A HA -0.218 4.102 4.320 0.001 0.000 0.218 246 A C 2.036 179.707 177.584 0.144 0.000 1.175 246 A CA 1.971 54.112 52.037 0.174 0.000 0.628 246 A CB -0.829 18.258 19.000 0.144 0.000 0.814 246 A HN 0.588 nan 8.150 nan 0.000 0.444 247 E N -0.461 119.792 120.200 0.088 0.000 2.110 247 E HA -0.162 4.188 4.350 0.001 0.000 0.193 247 E C 2.155 178.773 176.600 0.030 0.000 0.988 247 E CA 1.190 57.621 56.400 0.053 0.000 0.804 247 E CB -0.164 29.557 29.700 0.035 0.000 0.745 247 E HN 0.536 nan 8.360 nan 0.000 0.458 248 S N -0.769 114.954 115.700 0.038 0.000 2.382 248 S HA -0.203 4.267 4.470 0.001 0.000 0.228 248 S C 1.768 176.355 174.600 -0.022 0.000 1.027 248 S CA 1.266 59.472 58.200 0.011 0.000 0.991 248 S CB -0.449 62.767 63.200 0.026 0.000 0.823 248 S HN 0.536 nan 8.310 nan 0.000 0.469 249 Y N 1.796 122.003 120.300 -0.155 0.000 2.114 249 Y HA -0.023 4.528 4.550 0.001 0.000 0.284 249 Y C 1.927 177.715 175.900 -0.187 0.000 1.143 249 Y CA 1.762 59.686 58.100 -0.293 0.000 1.135 249 Y CB -0.566 37.552 38.460 -0.571 0.000 0.980 249 Y HN 0.225 nan 8.280 nan 0.000 0.499 250 L N 0.095 121.237 121.223 -0.136 0.000 2.083 250 L HA -0.199 4.141 4.340 0.001 0.000 0.209 250 L C 1.913 178.672 176.870 -0.184 0.000 1.083 250 L CA 1.685 56.422 54.840 -0.172 0.000 0.752 250 L CB -0.366 41.700 42.059 0.012 0.000 0.899 250 L HN 0.163 nan 8.230 nan 0.000 0.433 251 K N -0.877 119.447 120.400 -0.127 0.000 2.358 251 K HA 0.018 4.339 4.320 0.001 0.000 0.197 251 K C -0.120 176.414 176.600 -0.111 0.000 1.025 251 K CA -0.009 56.219 56.287 -0.097 0.000 1.104 251 K CB 0.321 32.791 32.500 -0.051 0.000 0.855 251 K HN -0.002 nan 8.250 nan 0.000 0.531 252 D N 1.109 121.411 120.400 -0.162 0.000 2.689 252 D HA -0.187 4.454 4.640 0.001 0.000 0.237 252 D C 0.301 176.553 176.300 -0.080 0.000 1.148 252 D CA 0.296 54.211 54.000 -0.141 0.000 0.656 252 D CB -1.174 39.544 40.800 -0.137 0.000 1.050 252 D HN 0.226 nan 8.370 nan 0.000 0.426 253 L N 0.479 121.666 121.223 -0.061 0.000 2.240 253 L HA 0.020 4.360 4.340 0.001 0.000 0.211 253 L C 1.625 178.482 176.870 -0.022 0.000 1.106 253 L CA 1.026 55.846 54.840 -0.032 0.000 0.793 253 L CB -0.217 41.831 42.059 -0.019 0.000 0.927 253 L HN 0.239 nan 8.230 nan 0.000 0.446 254 K N 0.186 120.572 120.400 -0.023 0.000 3.117 254 K HA -0.191 4.129 4.320 0.001 0.000 0.269 254 K C -0.197 176.407 176.600 0.007 0.000 1.098 254 K CA 0.536 56.818 56.287 -0.008 0.000 0.785 254 K CB -1.605 30.889 32.500 -0.010 0.000 1.242 254 K HN 0.325 nan 8.250 nan 0.000 0.491 255 K N 0.879 121.285 120.400 0.010 0.000 2.355 255 K HA 0.156 4.477 4.320 0.001 0.000 0.270 255 K C 0.411 177.029 176.600 0.030 0.000 1.003 255 K CA -0.225 56.073 56.287 0.019 0.000 0.957 255 K CB 0.888 33.399 32.500 0.018 0.000 0.939 255 K HN -0.068 nan 8.250 nan 0.000 0.482 256 V N 5.493 125.428 119.914 0.035 0.000 2.427 256 V HA 0.204 4.324 4.120 0.001 0.000 0.268 256 V C -0.034 176.079 176.094 0.032 0.000 1.046 256 V CA -0.204 62.124 62.300 0.047 0.000 0.970 256 V CB -0.144 31.719 31.823 0.067 0.000 1.001 256 V HN 0.514 nan 8.190 nan 0.000 0.476 257 L N 5.942 127.187 121.223 0.036 0.000 2.431 257 L HA 0.588 4.928 4.340 0.001 0.000 0.266 257 L C -0.539 176.348 176.870 0.027 0.000 0.978 257 L CA -0.584 54.268 54.840 0.019 0.000 0.822 257 L CB 2.575 44.653 42.059 0.031 0.000 1.310 257 L HN 0.433 nan 8.230 nan 0.000 0.409 258 I N 2.229 122.799 120.570 -0.001 0.000 2.379 258 I HA 0.283 4.454 4.170 0.001 0.000 0.290 258 I C -0.417 175.713 176.117 0.022 0.000 1.063 258 I CA 0.048 61.360 61.300 0.019 0.000 1.351 258 I CB 0.552 38.547 38.000 -0.009 0.000 1.410 258 I HN 0.551 nan 8.210 nan 0.000 0.505 259 C N 3.399 122.726 119.300 0.046 0.000 3.080 259 C HA 0.402 4.862 4.460 0.001 0.000 0.307 259 C C 0.354 175.384 174.990 0.065 0.000 1.311 259 C CA -0.801 58.245 59.018 0.046 0.000 1.533 259 C CB 1.956 29.735 27.740 0.064 0.000 1.970 259 C HN 0.701 nan 8.230 nan 0.000 0.467 260 S N 0.914 116.662 115.700 0.079 0.000 2.474 260 S HA 0.577 5.048 4.470 0.001 0.000 0.276 260 S C -0.256 174.474 174.600 0.216 0.000 1.227 260 S CA 0.303 58.588 58.200 0.143 0.000 1.050 260 S CB 0.175 63.467 63.200 0.153 0.000 0.939 260 S HN 0.855 nan 8.310 nan 0.000 0.490 261 T N 4.046 118.650 114.554 0.082 0.000 2.883 261 T HA 0.441 4.791 4.350 0.001 0.000 0.301 261 T C -1.159 173.048 174.700 -0.821 0.000 1.158 261 T CA -0.729 61.229 62.100 -0.237 0.000 1.007 261 T CB 0.894 69.697 68.868 -0.109 0.000 1.186 261 T HN 0.550 nan 8.240 nan 0.000 0.499 262 L N 4.142 124.509 121.223 -1.426 0.000 2.477 262 L HA 0.448 4.789 4.340 0.001 0.000 0.272 262 L C -0.759 175.851 176.870 -0.433 0.000 1.157 262 L CA 0.352 54.468 54.840 -1.206 0.000 0.889 262 L CB -0.290 41.215 42.059 -0.922 0.000 1.158 262 L HN 0.530 nan 8.230 nan 0.000 0.473 263 L N 6.004 127.097 121.223 -0.218 0.000 2.312 263 L HA 0.360 4.701 4.340 0.001 0.000 0.281 263 L C 0.466 177.329 176.870 -0.012 0.000 1.070 263 L CA -0.178 54.646 54.840 -0.027 0.000 0.805 263 L CB 0.759 42.897 42.059 0.131 0.000 1.174 263 L HN 0.662 nan 8.230 nan 0.000 0.434 264 E N 1.953 122.147 120.200 -0.010 0.000 3.157 264 E HA 0.286 4.636 4.350 0.001 0.000 0.203 264 E C 0.737 177.332 176.600 -0.007 0.000 0.982 264 E CA 0.153 56.549 56.400 -0.007 0.000 1.217 264 E CB 1.052 30.737 29.700 -0.024 0.000 1.123 264 E HN 1.013 nan 8.360 nan 0.000 0.457 265 G N 0.848 109.653 108.800 0.009 0.000 2.421 265 G HA2 -0.216 3.745 3.960 0.001 0.000 0.188 265 G HA3 -0.216 3.745 3.960 0.001 0.000 0.188 265 G C 0.179 175.048 174.900 -0.051 0.000 1.001 265 G CA -0.785 44.306 45.100 -0.016 0.000 0.693 265 G HN 0.184 nan 8.290 nan 0.000 0.479 266 Q N -0.355 119.400 119.800 -0.074 0.000 2.330 266 Q HA 0.491 4.831 4.340 0.001 0.000 0.279 266 Q C 0.617 176.528 176.000 -0.148 0.000 1.024 266 Q CA 0.426 56.075 55.803 -0.256 0.000 0.900 266 Q CB -0.067 28.482 28.738 -0.316 0.000 1.221 266 Q HN 0.633 nan 8.270 nan 0.000 0.396 267 Y N -0.065 120.130 120.300 -0.174 0.000 4.604 267 Y HA -0.292 4.259 4.550 0.002 0.000 0.230 267 Y C 1.218 177.065 175.900 -0.087 0.000 1.066 267 Y CA 1.030 58.983 58.100 -0.246 0.000 1.990 267 Y CB -2.026 36.008 38.460 -0.711 0.000 1.619 267 Y HN 0.985 nan 8.280 nan 0.000 0.649 268 G N -1.084 107.704 108.800 -0.020 0.000 2.143 268 G HA2 -0.301 3.660 3.960 0.001 0.000 0.248 268 G HA3 -0.301 3.660 3.960 0.001 0.000 0.248 268 G C -0.215 174.533 174.900 -0.253 0.000 0.991 268 G CA 0.283 45.309 45.100 -0.124 0.000 0.689 268 G HN 0.704 nan 8.290 nan 0.000 0.522 269 H N -0.038 119.093 119.070 0.101 0.000 2.538 269 H HA 0.697 5.253 4.556 0.000 0.000 0.353 269 H C -0.403 174.978 175.328 0.088 0.000 1.109 269 H CA 0.128 56.252 56.048 0.128 0.000 1.192 269 H CB 2.139 32.041 29.762 0.233 0.000 1.555 269 H HN 0.201 nan 8.280 nan 0.000 0.518 270 S N 0.896 116.703 115.700 0.177 0.000 2.667 270 S HA 0.173 4.644 4.470 0.001 0.000 0.292 270 S C -0.315 174.359 174.600 0.123 0.000 1.126 270 S CA -0.848 57.419 58.200 0.113 0.000 0.881 270 S CB 1.695 64.931 63.200 0.059 0.000 1.132 270 S HN 0.751 nan 8.310 nan 0.000 0.492 271 D N -0.109 120.349 120.400 0.097 0.000 2.945 271 D HA -0.172 4.468 4.640 0.001 0.000 0.225 271 D C -0.630 175.761 176.300 0.151 0.000 1.158 271 D CA 0.943 55.010 54.000 0.112 0.000 0.805 271 D CB -0.827 40.027 40.800 0.090 0.000 1.098 271 D HN 0.355 nan 8.370 nan 0.000 0.426 272 I N -0.834 119.834 120.570 0.163 0.000 2.918 272 I HA 0.448 4.619 4.170 0.001 0.000 0.301 272 I C -1.384 174.866 176.117 0.220 0.000 1.312 272 I CA -0.826 60.599 61.300 0.209 0.000 1.007 272 I CB 1.614 39.703 38.000 0.148 0.000 1.281 272 I HN -0.220 nan 8.210 nan 0.000 0.440 273 F N 3.648 123.611 119.950 0.022 0.000 2.399 273 F HA 0.818 5.346 4.527 0.000 0.000 0.334 273 F C 0.844 176.635 175.800 -0.014 0.000 1.097 273 F CA -0.295 57.709 58.000 0.007 0.000 1.076 273 F CB 1.729 40.720 39.000 -0.015 0.000 1.162 273 F HN 0.456 nan 8.300 nan 0.000 0.495 274 G N 0.468 109.342 108.800 0.125 0.000 2.692 274 G HA2 0.511 4.471 3.960 0.001 0.000 0.291 274 G HA3 0.511 4.471 3.960 0.001 0.000 0.291 274 G C -1.037 173.899 174.900 0.060 0.000 1.423 274 G CA -0.785 44.334 45.100 0.032 0.000 0.843 274 G HN 0.852 nan 8.290 nan 0.000 0.486 275 G N -0.631 108.162 108.800 -0.011 0.000 2.364 275 G HA2 0.533 4.494 3.960 0.001 0.000 0.267 275 G HA3 0.533 4.494 3.960 0.001 0.000 0.267 275 G C -0.223 174.734 174.900 0.096 0.000 1.233 275 G CA 0.474 45.592 45.100 0.030 0.000 0.885 275 G HN 0.828 nan 8.290 nan 0.000 0.490 276 T N 3.100 117.730 114.554 0.127 0.000 2.885 276 T HA 0.569 4.919 4.350 0.001 0.000 0.322 276 T C -2.946 171.840 174.700 0.143 0.000 1.387 276 T CA -1.041 61.168 62.100 0.182 0.000 1.041 276 T CB 2.250 71.301 68.868 0.305 0.000 1.287 276 T HN 0.287 nan 8.240 nan 0.000 0.491 277 P HA 0.288 nan 4.420 nan 0.000 0.264 277 P C -0.531 176.831 177.300 0.103 0.000 1.193 277 P CA -0.031 63.152 63.100 0.139 0.000 0.763 277 P CB 0.413 32.236 31.700 0.206 0.000 0.810 278 V N 1.329 121.293 119.914 0.083 0.000 3.102 278 V HA 0.599 4.720 4.120 0.001 0.000 0.312 278 V C -0.548 175.586 176.094 0.065 0.000 1.135 278 V CA -1.127 61.216 62.300 0.071 0.000 1.022 278 V CB 2.194 34.062 31.823 0.074 0.000 1.056 278 V HN 0.183 nan 8.190 nan 0.000 0.436 279 V N 3.301 123.249 119.914 0.056 0.000 2.370 279 V HA 0.468 4.589 4.120 0.001 0.000 0.279 279 V C -0.130 175.995 176.094 0.051 0.000 1.029 279 V CA -0.353 61.975 62.300 0.047 0.000 0.870 279 V CB 1.133 32.977 31.823 0.034 0.000 0.984 279 V HN 0.734 nan 8.190 nan 0.000 0.451 280 L N 5.242 126.494 121.223 0.048 0.000 2.287 280 L HA 0.842 5.182 4.340 0.001 0.000 0.287 280 L C 0.679 177.548 176.870 -0.002 0.000 1.022 280 L CA 0.068 54.933 54.840 0.043 0.000 0.814 280 L CB 1.337 43.435 42.059 0.066 0.000 1.217 280 L HN 0.809 nan 8.230 nan 0.000 0.420 281 G N 0.875 109.659 108.800 -0.027 0.000 2.911 281 G HA2 0.502 4.462 3.960 0.001 0.000 0.299 281 G HA3 0.502 4.462 3.960 0.001 0.000 0.299 281 G C 0.449 175.229 174.900 -0.200 0.000 1.283 281 G CA 0.195 45.238 45.100 -0.095 0.000 0.805 281 G HN 0.514 nan 8.290 nan 0.000 0.548 282 A N -0.386 122.280 122.820 -0.257 0.000 2.024 282 A HA -0.008 4.313 4.320 0.001 0.000 0.220 282 A C 1.562 179.020 177.584 -0.211 0.000 1.164 282 A CA 1.563 53.368 52.037 -0.388 0.000 0.643 282 A CB -0.328 18.520 19.000 -0.254 0.000 0.806 282 A HN 0.402 nan 8.150 nan 0.000 0.451 283 N N -0.247 118.420 118.700 -0.056 0.000 2.295 283 N HA 0.288 5.028 4.740 0.001 0.000 0.221 283 N C 1.081 176.673 175.510 0.136 0.000 1.129 283 N CA 0.935 54.016 53.050 0.051 0.000 0.836 283 N CB 0.309 38.815 38.487 0.031 0.000 1.040 283 N HN 0.600 nan 8.380 nan 0.000 0.494 284 G N 0.328 109.235 108.800 0.179 0.000 2.527 284 G HA2 -0.311 3.649 3.960 0.001 0.000 0.262 284 G HA3 -0.311 3.649 3.960 0.001 0.000 0.262 284 G C -0.366 174.620 174.900 0.144 0.000 1.153 284 G CA -0.161 45.024 45.100 0.141 0.000 0.954 284 G HN 0.096 nan 8.290 nan 0.000 0.552 285 V N 2.288 122.337 119.914 0.225 0.000 2.381 285 V HA 0.244 4.365 4.120 0.001 0.000 0.257 285 V C 1.419 177.565 176.094 0.087 0.000 1.057 285 V CA 1.360 63.748 62.300 0.146 0.000 1.013 285 V CB 0.657 32.556 31.823 0.126 0.000 1.069 285 V HN 0.694 nan 8.190 nan 0.000 0.484 286 E N 3.113 123.350 120.200 0.061 0.000 2.230 286 E HA 0.029 4.379 4.350 0.001 0.000 0.192 286 E C 0.178 176.794 176.600 0.028 0.000 0.987 286 E CA 0.527 56.950 56.400 0.038 0.000 0.841 286 E CB 0.368 30.081 29.700 0.023 0.000 0.783 286 E HN 0.741 nan 8.360 nan 0.000 0.481 287 Q N 0.279 120.097 119.800 0.030 0.000 2.309 287 Q HA 0.369 4.710 4.340 0.001 0.000 0.273 287 Q C -1.471 174.543 176.000 0.022 0.000 1.040 287 Q CA -0.471 55.343 55.803 0.019 0.000 0.834 287 Q CB 3.166 31.914 28.738 0.017 0.000 1.345 287 Q HN -0.115 nan 8.270 nan 0.000 0.414 288 V N 3.595 123.513 119.914 0.007 0.000 2.350 288 V HA 0.397 4.518 4.120 0.001 0.000 0.276 288 V C -0.216 175.876 176.094 -0.002 0.000 1.028 288 V CA -0.398 61.907 62.300 0.008 0.000 0.860 288 V CB 0.859 32.675 31.823 -0.012 0.000 0.990 288 V HN 0.633 nan 8.190 nan 0.000 0.453 289 I N 4.397 124.979 120.570 0.021 0.000 2.325 289 I HA 0.318 4.488 4.170 0.001 0.000 0.291 289 I C 0.489 176.598 176.117 -0.014 0.000 1.019 289 I CA -0.068 61.236 61.300 0.006 0.000 1.302 289 I CB 1.100 39.123 38.000 0.038 0.000 1.401 289 I HN 0.655 nan 8.210 nan 0.000 0.485 290 E N 7.714 127.845 120.200 -0.116 0.000 2.081 290 E HA 0.331 4.681 4.350 0.001 0.000 0.281 290 E C -0.796 175.687 176.600 -0.195 0.000 0.986 290 E CA -0.678 55.539 56.400 -0.304 0.000 0.796 290 E CB 0.828 30.234 29.700 -0.490 0.000 1.085 290 E HN 0.528 nan 8.360 nan 0.000 0.398 291 L N 4.169 125.357 121.223 -0.059 0.000 2.485 291 L HA 0.009 4.350 4.340 0.001 0.000 0.275 291 L C 0.675 177.540 176.870 -0.007 0.000 1.207 291 L CA 0.318 55.130 54.840 -0.046 0.000 0.855 291 L CB 0.441 42.382 42.059 -0.196 0.000 1.114 291 L HN 0.580 nan 8.230 nan 0.000 0.485 292 Q N 3.925 123.762 119.800 0.062 0.000 3.026 292 Q HA 0.279 4.620 4.340 0.001 0.000 0.258 292 Q C -0.627 175.453 176.000 0.133 0.000 1.388 292 Q CA -0.173 55.664 55.803 0.057 0.000 1.000 292 Q CB 0.119 28.884 28.738 0.045 0.000 1.634 292 Q HN 0.476 nan 8.270 nan 0.000 0.571 293 L N 2.039 123.339 121.223 0.127 0.000 2.456 293 L HA 0.030 4.370 4.340 0.001 0.000 0.272 293 L C 0.807 177.744 176.870 0.111 0.000 1.189 293 L CA -0.372 54.562 54.840 0.157 0.000 0.846 293 L CB 0.004 42.145 42.059 0.135 0.000 1.111 293 L HN 0.547 nan 8.230 nan 0.000 0.475 294 N N 0.203 118.973 118.700 0.116 0.000 2.327 294 N HA 0.003 4.744 4.740 0.001 0.000 0.257 294 N C 0.690 176.246 175.510 0.076 0.000 1.281 294 N CA -0.235 52.863 53.050 0.079 0.000 0.942 294 N CB 0.576 39.105 38.487 0.070 0.000 1.199 294 N HN 0.501 nan 8.380 nan 0.000 0.532 295 S N -0.836 114.900 115.700 0.060 0.000 2.382 295 S HA -0.147 4.324 4.470 0.001 0.000 0.228 295 S C 1.134 175.775 174.600 0.069 0.000 1.027 295 S CA 1.160 59.395 58.200 0.058 0.000 0.991 295 S CB -0.444 62.782 63.200 0.044 0.000 0.823 295 S HN 0.600 nan 8.310 nan 0.000 0.469 296 E N 1.091 121.333 120.200 0.070 0.000 2.072 296 E HA -0.028 4.322 4.350 0.001 0.000 0.190 296 E C 2.084 178.738 176.600 0.090 0.000 0.982 296 E CA 1.201 57.646 56.400 0.074 0.000 0.803 296 E CB -0.204 29.536 29.700 0.068 0.000 0.755 296 E HN 0.632 nan 8.360 nan 0.000 0.453 297 E N 0.660 120.922 120.200 0.103 0.000 2.077 297 E HA -0.192 4.158 4.350 0.001 0.000 0.193 297 E C 1.935 178.614 176.600 0.133 0.000 0.989 297 E CA 1.013 57.485 56.400 0.120 0.000 0.800 297 E CB -0.055 29.731 29.700 0.143 0.000 0.746 297 E HN 0.088 nan 8.360 nan 0.000 0.452 298 K N 0.839 121.314 120.400 0.125 0.000 2.097 298 K HA -0.133 4.188 4.320 0.001 0.000 0.206 298 K C 2.116 178.825 176.600 0.181 0.000 1.049 298 K CA 1.116 57.492 56.287 0.147 0.000 0.933 298 K CB -0.084 32.482 32.500 0.111 0.000 0.717 298 K HN 0.094 nan 8.250 nan 0.000 0.442 299 A N 1.609 124.508 122.820 0.131 0.000 1.933 299 A HA -0.151 4.169 4.320 0.001 0.000 0.218 299 A C 1.861 179.512 177.584 0.111 0.000 1.175 299 A CA 1.408 53.514 52.037 0.116 0.000 0.628 299 A CB -0.293 18.757 19.000 0.082 0.000 0.814 299 A HN 0.189 nan 8.150 nan 0.000 0.444 300 K N -1.028 119.434 120.400 0.103 0.000 2.057 300 K HA -0.074 4.247 4.320 0.001 0.000 0.206 300 K C 1.695 178.329 176.600 0.057 0.000 1.050 300 K CA 1.173 57.500 56.287 0.067 0.000 0.935 300 K CB -0.813 31.720 32.500 0.056 0.000 0.715 300 K HN 0.552 nan 8.250 nan 0.000 0.439 301 F N 2.950 122.871 119.950 -0.049 0.000 2.095 301 F HA -0.247 4.281 4.527 0.001 0.000 0.298 301 F C 1.642 177.390 175.800 -0.086 0.000 1.104 301 F CA 1.686 59.618 58.000 -0.114 0.000 1.232 301 F CB 0.005 38.906 39.000 -0.165 0.000 0.987 301 F HN 0.051 nan 8.300 nan 0.000 0.475 302 D N 0.229 120.787 120.400 0.263 0.000 2.144 302 D HA -0.180 4.460 4.640 0.001 0.000 0.199 302 D C 2.128 178.452 176.300 0.041 0.000 0.984 302 D CA 1.496 55.633 54.000 0.229 0.000 0.834 302 D CB -0.451 40.510 40.800 0.269 0.000 0.955 302 D HN 0.491 nan 8.370 nan 0.000 0.465 303 E N 0.493 120.699 120.200 0.011 0.000 2.110 303 E HA -0.127 4.224 4.350 0.001 0.000 0.193 303 E C 2.085 178.626 176.600 -0.098 0.000 0.988 303 E CA 0.946 57.329 56.400 -0.029 0.000 0.804 303 E CB -0.012 29.677 29.700 -0.018 0.000 0.745 303 E HN 0.202 nan 8.360 nan 0.000 0.458 304 A N 1.465 124.175 122.820 -0.183 0.000 1.873 304 A HA -0.166 4.155 4.320 0.001 0.000 0.215 304 A C 2.126 179.542 177.584 -0.281 0.000 1.186 304 A CA 1.012 52.893 52.037 -0.260 0.000 0.616 304 A CB -0.398 18.367 19.000 -0.391 0.000 0.823 304 A HN 0.114 nan 8.150 nan 0.000 0.442 305 I N 0.184 120.527 120.570 -0.378 0.000 2.361 305 I HA -0.237 3.933 4.170 0.001 0.000 0.251 305 I C 2.873 178.897 176.117 -0.155 0.000 1.133 305 I CA 1.383 62.480 61.300 -0.339 0.000 1.413 305 I CB -1.599 36.050 38.000 -0.586 0.000 1.073 305 I HN 0.371 nan 8.210 nan 0.000 0.424 306 A N 0.341 123.104 122.820 -0.093 0.000 1.972 306 A HA -0.179 4.142 4.320 0.001 0.000 0.219 306 A C 2.217 179.775 177.584 -0.043 0.000 1.169 306 A CA 1.306 53.326 52.037 -0.029 0.000 0.635 306 A CB -0.360 18.639 19.000 -0.002 0.000 0.810 306 A HN 0.341 nan 8.150 nan 0.000 0.446 307 E N -0.360 119.797 120.200 -0.072 0.000 2.047 307 E HA -0.116 4.234 4.350 0.001 0.000 0.191 307 E C 2.182 178.743 176.600 -0.065 0.000 0.987 307 E CA 1.700 58.058 56.400 -0.070 0.000 0.799 307 E CB -0.782 28.865 29.700 -0.088 0.000 0.752 307 E HN 0.599 nan 8.360 nan 0.000 0.449 308 T N 1.645 116.153 114.554 -0.076 0.000 2.684 308 T HA -0.153 4.198 4.350 0.001 0.000 0.267 308 T C 1.896 176.580 174.700 -0.027 0.000 1.036 308 T CA 1.485 63.553 62.100 -0.054 0.000 1.148 308 T CB -0.090 68.741 68.868 -0.060 0.000 0.863 308 T HN 0.141 nan 8.240 nan 0.000 0.436 309 K N 0.538 120.927 120.400 -0.019 0.000 2.057 309 K HA -0.048 4.272 4.320 0.001 0.000 0.207 309 K C 2.567 179.168 176.600 0.001 0.000 1.049 309 K CA 0.975 57.267 56.287 0.007 0.000 0.931 309 K CB -0.141 32.374 32.500 0.026 0.000 0.714 309 K HN 0.184 nan 8.250 nan 0.000 0.440 310 R N 0.903 121.396 120.500 -0.011 0.000 2.073 310 R HA -0.098 4.242 4.340 0.001 0.000 0.234 310 R C 2.195 178.484 176.300 -0.018 0.000 1.134 310 R CA 1.613 57.705 56.100 -0.014 0.000 0.952 310 R CB -0.082 30.205 30.300 -0.022 0.000 0.850 310 R HN 0.162 nan 8.270 nan 0.000 0.433 311 M N 0.220 119.804 119.600 -0.027 0.000 2.254 311 M HA -0.118 4.363 4.480 0.001 0.000 0.265 311 M C 2.357 178.646 176.300 -0.019 0.000 1.066 311 M CA 1.408 56.690 55.300 -0.030 0.000 1.123 311 M CB -0.139 32.436 32.600 -0.042 0.000 1.388 311 M HN 0.108 nan 8.290 nan 0.000 0.425 312 K N 0.848 121.242 120.400 -0.011 0.000 2.103 312 K HA -0.159 4.162 4.320 0.001 0.000 0.207 312 K C 1.865 178.467 176.600 0.004 0.000 1.048 312 K CA 1.555 57.842 56.287 0.000 0.000 0.930 312 K CB -0.053 32.454 32.500 0.013 0.000 0.716 312 K HN 0.282 nan 8.250 nan 0.000 0.444 313 A N 0.989 123.811 122.820 0.002 0.000 1.969 313 A HA -0.066 4.255 4.320 0.001 0.000 0.218 313 A C 2.007 179.589 177.584 -0.003 0.000 1.169 313 A CA 1.047 53.086 52.037 0.003 0.000 0.635 313 A CB -0.421 18.581 19.000 0.003 0.000 0.810 313 A HN 0.318 nan 8.150 nan 0.000 0.445 314 L N -0.761 120.456 121.223 -0.010 0.000 2.291 314 L HA 0.038 4.379 4.340 0.001 0.000 0.214 314 L C 1.838 178.700 176.870 -0.014 0.000 1.120 314 L CA 0.194 55.025 54.840 -0.015 0.000 0.799 314 L CB -0.720 41.325 42.059 -0.024 0.000 0.925 314 L HN 0.427 nan 8.230 nan 0.000 0.446 315 A N 0.000 122.814 122.820 -0.009 0.000 2.254 315 A HA 0.000 4.321 4.320 0.001 0.000 0.244 315 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 315 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 315 A HN 0.000 nan 8.150 nan 0.000 0.486