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 2qc8_1_H DATA FIRST_RESID 10 DATA SEQUENCE NKGIKQVYMS LPQGEKVQAM YIWIDGTGEG LRCKTRTLDS EPKCVEELPE DATA SEQUENCE WNFDGSSTLQ SEGSNSDMYL VPAAMFRDPF RKDPNKLVLC EVFKYNRRPA DATA SEQUENCE ETNLRHTCKR IMDMVSNQHP WFGMEQEYTL MGTDGHPFGW PSNGFPGPQG DATA SEQUENCE PYYCGVGADR AYGRDIVEAH YRACLYAGVK IAGTNAEVMP AQWEFQIGPC DATA SEQUENCE EGISMGDHLW VARFILHRVC EDFGVIATFD PKPIPGNWNG AGCHTNFSTK DATA SEQUENCE AMREENGLKY IEEAIEKLSK RHQYHIRAYD PKGGLDNARR LTGFHETSNI DATA SEQUENCE NDFSAGVANR SASIRIPRTV GQEKKGYFED RRPSANCDPF SVTEALIRTC DATA SEQUENCE LLNETG 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.499 175.510 -0.018 0.000 1.280 10 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 10 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 11 K N 0.404 120.782 120.400 -0.036 0.000 2.365 11 K HA 0.070 4.390 4.320 -0.000 0.000 0.197 11 K C 1.603 178.191 176.600 -0.020 0.000 1.042 11 K CA 0.761 57.020 56.287 -0.046 0.000 0.987 11 K CB -0.258 32.186 32.500 -0.093 0.000 0.779 11 K HN 0.670 nan 8.250 nan 0.000 0.484 12 G N 1.692 110.486 108.800 -0.010 0.000 2.402 12 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 12 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 12 G C 1.651 176.566 174.900 0.025 0.000 1.162 12 G CA 0.312 45.413 45.100 0.001 0.000 0.777 12 G HN 0.153 nan 8.290 nan 0.000 0.539 13 I N 0.570 121.169 120.570 0.048 0.000 2.163 13 I HA -0.178 3.992 4.170 -0.000 0.000 0.243 13 I C 2.664 178.904 176.117 0.206 0.000 1.085 13 I CA 1.539 62.908 61.300 0.116 0.000 1.347 13 I CB -0.144 37.932 38.000 0.127 0.000 1.044 13 I HN 0.085 nan 8.210 nan 0.000 0.408 14 K N 0.450 120.928 120.400 0.130 0.000 2.057 14 K HA -0.273 4.047 4.320 -0.000 0.000 0.207 14 K C 2.277 178.960 176.600 0.138 0.000 1.049 14 K CA 1.644 58.011 56.287 0.134 0.000 0.931 14 K CB -0.068 32.449 32.500 0.028 0.000 0.714 14 K HN 0.116 nan 8.250 nan 0.000 0.440 15 Q N 0.714 120.554 119.800 0.066 0.000 2.170 15 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 15 Q C 1.802 177.823 176.000 0.035 0.000 0.976 15 Q CA 1.312 57.137 55.803 0.036 0.000 0.858 15 Q CB -0.136 28.604 28.738 0.002 0.000 0.907 15 Q HN 0.171 nan 8.270 nan 0.000 0.433 16 V N -0.129 119.799 119.914 0.022 0.000 2.261 16 V HA -0.293 3.826 4.120 -0.000 0.000 0.246 16 V C 1.770 177.818 176.094 -0.075 0.000 1.047 16 V CA 2.096 64.359 62.300 -0.061 0.000 1.015 16 V CB -0.835 30.898 31.823 -0.150 0.000 0.642 16 V HN 0.382 nan 8.190 nan 0.000 0.446 17 Y N -0.935 119.360 120.300 -0.008 0.000 2.165 17 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 17 Y C 2.571 178.471 175.900 -0.000 0.000 1.155 17 Y CA 1.522 59.620 58.100 -0.003 0.000 1.164 17 Y CB -0.428 38.030 38.460 -0.003 0.000 0.978 17 Y HN 0.150 nan 8.280 nan 0.000 0.513 18 M N -0.847 118.846 119.600 0.155 0.000 2.557 18 M HA -0.106 4.374 4.480 -0.000 0.000 0.259 18 M C 1.658 177.987 176.300 0.048 0.000 1.086 18 M CA 1.036 56.389 55.300 0.088 0.000 1.096 18 M CB -0.965 31.673 32.600 0.063 0.000 1.424 18 M HN 0.131 nan 8.290 nan 0.000 0.488 19 S N 0.318 116.035 115.700 0.028 0.000 2.562 19 S HA 0.188 4.658 4.470 -0.000 0.000 0.221 19 S C 0.899 175.503 174.600 0.007 0.000 0.975 19 S CA -0.044 58.161 58.200 0.007 0.000 0.918 19 S CB -0.105 63.087 63.200 -0.013 0.000 0.772 19 S HN 0.393 nan 8.310 nan 0.000 0.531 20 L N 3.918 125.152 121.223 0.018 0.000 2.462 20 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 20 L C -2.067 174.819 176.870 0.026 0.000 1.166 20 L CA -1.655 53.195 54.840 0.017 0.000 0.880 20 L CB -0.118 41.960 42.059 0.033 0.000 1.142 20 L HN 0.017 nan 8.230 nan 0.000 0.473 21 P HA -0.010 nan 4.420 nan 0.000 0.268 21 P C -0.304 177.013 177.300 0.027 0.000 1.204 21 P CA -0.290 62.823 63.100 0.022 0.000 0.768 21 P CB 0.683 32.392 31.700 0.015 0.000 0.842 22 Q N 2.173 121.992 119.800 0.032 0.000 2.402 22 Q HA 0.245 4.584 4.340 -0.000 0.000 0.206 22 Q C 0.863 176.880 176.000 0.028 0.000 0.919 22 Q CA 0.345 56.169 55.803 0.035 0.000 0.923 22 Q CB -0.111 28.652 28.738 0.042 0.000 1.048 22 Q HN 0.587 nan 8.270 nan 0.000 0.515 23 G N 0.645 109.459 108.800 0.024 0.000 2.615 23 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.218 23 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.218 23 G C 0.087 174.998 174.900 0.018 0.000 1.339 23 G CA -0.013 45.098 45.100 0.019 0.000 0.884 23 G HN 0.122 nan 8.290 nan 0.000 0.559 24 E N 0.812 121.021 120.200 0.014 0.000 2.274 24 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 24 E C 1.265 177.871 176.600 0.011 0.000 0.996 24 E CA 1.526 57.932 56.400 0.011 0.000 0.840 24 E CB -0.062 29.642 29.700 0.007 0.000 0.772 24 E HN 0.530 nan 8.360 nan 0.000 0.491 25 K N 0.454 120.861 120.400 0.013 0.000 2.154 25 K HA 0.458 4.778 4.320 -0.000 0.000 0.264 25 K C -0.093 176.519 176.600 0.020 0.000 1.008 25 K CA -0.291 56.003 56.287 0.012 0.000 0.937 25 K CB 1.682 34.188 32.500 0.010 0.000 1.002 25 K HN -0.007 nan 8.250 nan 0.000 0.469 26 V N 2.130 122.056 119.914 0.019 0.000 2.709 26 V HA 0.202 4.322 4.120 -0.000 0.000 0.308 26 V C -0.492 175.626 176.094 0.040 0.000 1.062 26 V CA -0.963 61.357 62.300 0.033 0.000 0.901 26 V CB 1.982 33.823 31.823 0.030 0.000 1.003 26 V HN 0.619 nan 8.190 nan 0.000 0.425 27 Q N 2.634 122.472 119.800 0.064 0.000 2.256 27 Q HA 0.738 5.078 4.340 -0.000 0.000 0.254 27 Q C -0.275 175.795 176.000 0.116 0.000 0.916 27 Q CA -0.360 55.493 55.803 0.085 0.000 0.932 27 Q CB 1.954 30.753 28.738 0.101 0.000 1.207 27 Q HN 0.889 nan 8.270 nan 0.000 0.426 28 A N 3.497 126.403 122.820 0.143 0.000 2.311 28 A HA 0.490 4.810 4.320 -0.000 0.000 0.306 28 A C -0.797 176.997 177.584 0.351 0.000 1.189 28 A CA -0.647 51.527 52.037 0.227 0.000 0.791 28 A CB 0.662 19.825 19.000 0.272 0.000 1.172 28 A HN 0.851 nan 8.150 nan 0.000 0.481 29 M N 3.778 123.566 119.600 0.312 0.000 2.094 29 M HA 0.447 4.927 4.480 -0.000 0.000 0.348 29 M C -1.578 174.950 176.300 0.380 0.000 1.267 29 M CA -0.347 55.158 55.300 0.341 0.000 1.125 29 M CB 0.027 32.770 32.600 0.238 0.000 1.527 29 M HN 0.625 nan 8.290 nan 0.000 0.447 30 Y N 5.423 125.890 120.300 0.278 0.000 2.377 30 Y HA 0.409 4.959 4.550 -0.000 0.000 0.330 30 Y C -0.146 175.890 175.900 0.226 0.000 1.108 30 Y CA -0.289 57.984 58.100 0.290 0.000 1.308 30 Y CB 0.439 39.173 38.460 0.456 0.000 1.216 30 Y HN 0.555 nan 8.280 nan 0.000 0.518 31 I N 3.811 124.501 120.570 0.199 0.000 2.509 31 I HA 0.453 4.623 4.170 -0.000 0.000 0.293 31 I C -0.984 175.241 176.117 0.180 0.000 1.020 31 I CA -0.686 60.579 61.300 -0.059 0.000 1.088 31 I CB 1.501 39.219 38.000 -0.470 0.000 1.267 31 I HN 0.733 nan 8.210 nan 0.000 0.430 32 W N 5.058 126.220 121.300 -0.230 0.000 3.075 32 W HA 0.779 5.439 4.660 -0.000 0.000 0.334 32 W C -2.166 174.182 176.519 -0.285 0.000 1.243 32 W CA -1.035 56.157 57.345 -0.255 0.000 1.170 32 W CB 0.348 29.631 29.460 -0.294 0.000 1.452 32 W HN 0.122 nan 8.180 nan 0.000 0.572 33 I N 3.608 124.091 120.570 -0.144 0.000 2.395 33 I HA 0.157 4.326 4.170 -0.000 0.000 0.289 33 I C 0.555 176.631 176.117 -0.069 0.000 1.023 33 I CA -0.135 61.007 61.300 -0.265 0.000 1.350 33 I CB 0.484 38.249 38.000 -0.391 0.000 1.409 33 I HN 0.513 nan 8.210 nan 0.000 0.507 34 D N 4.307 124.642 120.400 -0.109 0.000 2.469 34 D HA 0.159 4.799 4.640 -0.000 0.000 0.278 34 D C 1.400 177.736 176.300 0.060 0.000 1.231 34 D CA -0.409 53.593 54.000 0.004 0.000 1.075 34 D CB 0.068 40.826 40.800 -0.070 0.000 1.121 34 D HN 0.517 nan 8.370 nan 0.000 0.571 35 G N -1.923 106.927 108.800 0.084 0.000 2.509 35 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.218 35 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.218 35 G C 1.340 176.272 174.900 0.054 0.000 1.124 35 G CA 1.277 46.423 45.100 0.076 0.000 0.776 35 G HN 0.687 nan 8.290 nan 0.000 0.547 36 T N -2.943 111.636 114.554 0.041 0.000 3.088 36 T HA 0.319 4.668 4.350 -0.000 0.000 0.259 36 T C 2.119 176.860 174.700 0.068 0.000 1.122 36 T CA 0.993 63.120 62.100 0.046 0.000 1.095 36 T CB -0.072 68.816 68.868 0.033 0.000 0.930 36 T HN 1.199 nan 8.240 nan 0.000 0.508 37 G N 1.083 109.925 108.800 0.070 0.000 2.189 37 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.267 37 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.267 37 G C 0.682 175.701 174.900 0.198 0.000 0.975 37 G CA 0.688 45.854 45.100 0.109 0.000 0.644 37 G HN 0.610 nan 8.290 nan 0.000 0.537 38 E N -0.723 119.586 120.200 0.182 0.000 2.444 38 E HA 0.263 4.613 4.350 -0.000 0.000 0.209 38 E C 1.528 178.268 176.600 0.234 0.000 0.806 38 E CA 0.090 56.669 56.400 0.299 0.000 1.240 38 E CB 0.497 30.326 29.700 0.214 0.000 1.238 38 E HN 0.449 nan 8.360 nan 0.000 0.591 39 G N 1.992 110.833 108.800 0.068 0.000 2.378 39 G HA2 0.377 4.337 3.960 -0.000 0.000 0.255 39 G HA3 0.377 4.337 3.960 -0.000 0.000 0.255 39 G C -0.400 174.435 174.900 -0.108 0.000 1.270 39 G CA -0.181 44.897 45.100 -0.036 0.000 0.876 39 G HN -0.051 nan 8.290 nan 0.000 0.521 40 L N 2.728 123.889 121.223 -0.104 0.000 2.325 40 L HA 0.601 4.941 4.340 -0.000 0.000 0.279 40 L C 0.372 177.046 176.870 -0.328 0.000 1.054 40 L CA -0.916 53.829 54.840 -0.159 0.000 0.804 40 L CB 1.405 43.553 42.059 0.149 0.000 1.200 40 L HN 0.398 nan 8.230 nan 0.000 0.436 41 R N 1.679 121.761 120.500 -0.697 0.000 2.888 41 R HA 0.799 5.139 4.340 -0.000 0.000 0.266 41 R C -1.021 174.606 176.300 -1.122 0.000 1.020 41 R CA -0.559 54.936 56.100 -1.009 0.000 0.963 41 R CB 2.042 31.294 30.300 -1.746 0.000 1.197 41 R HN 0.891 nan 8.270 nan 0.000 0.481 42 C N -1.172 117.640 119.300 -0.815 0.000 3.306 42 C HA 0.826 5.286 4.460 -0.000 0.000 0.335 42 C C -1.523 173.444 174.990 -0.038 0.000 1.382 42 C CA -0.961 57.828 59.018 -0.382 0.000 1.254 42 C CB 2.026 29.680 27.740 -0.143 0.000 1.555 42 C HN 0.991 nan 8.230 nan 0.000 0.463 43 K N 0.224 120.761 120.400 0.228 0.000 2.642 43 K HA 0.774 5.094 4.320 -0.000 0.000 0.290 43 K C -1.362 175.476 176.600 0.396 0.000 1.006 43 K CA -0.301 56.131 56.287 0.242 0.000 0.869 43 K CB 1.379 33.976 32.500 0.161 0.000 1.499 43 K HN 0.797 nan 8.250 nan 0.000 0.403 44 T N 1.043 115.827 114.554 0.383 0.000 2.887 44 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 44 T C -1.098 173.782 174.700 0.300 0.000 1.021 44 T CA -0.990 61.318 62.100 0.346 0.000 1.000 44 T CB 1.171 70.167 68.868 0.214 0.000 1.034 44 T HN 0.697 nan 8.240 nan 0.000 0.467 45 R N 0.142 120.672 120.500 0.050 0.000 2.837 45 R HA 0.733 5.072 4.340 -0.000 0.000 0.271 45 R C -1.237 175.004 176.300 -0.099 0.000 0.993 45 R CA -0.831 55.160 56.100 -0.183 0.000 0.931 45 R CB 1.004 30.831 30.300 -0.789 0.000 1.206 45 R HN 0.457 nan 8.270 nan 0.000 0.474 46 T N 2.958 117.455 114.554 -0.094 0.000 2.845 46 T HA 0.397 4.747 4.350 -0.000 0.000 0.288 46 T C 0.034 174.686 174.700 -0.079 0.000 0.980 46 T CA -0.507 61.563 62.100 -0.050 0.000 1.071 46 T CB 0.603 69.454 68.868 -0.028 0.000 0.941 46 T HN 0.280 nan 8.240 nan 0.000 0.487 47 L N 2.097 123.294 121.223 -0.043 0.000 2.333 47 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 47 L C 0.877 177.733 176.870 -0.023 0.000 1.010 47 L CA -1.001 53.813 54.840 -0.042 0.000 0.818 47 L CB 1.463 43.510 42.059 -0.021 0.000 1.306 47 L HN 0.559 nan 8.230 nan 0.000 0.430 48 D N 0.331 120.717 120.400 -0.025 0.000 2.269 48 D HA -0.031 4.609 4.640 -0.000 0.000 0.208 48 D C 0.440 176.736 176.300 -0.007 0.000 0.963 48 D CA 0.868 54.858 54.000 -0.015 0.000 0.864 48 D CB 0.456 41.245 40.800 -0.018 0.000 0.936 48 D HN 0.601 nan 8.370 nan 0.000 0.505 49 S N -1.091 114.606 115.700 -0.005 0.000 2.588 49 S HA 0.204 4.674 4.470 -0.000 0.000 0.269 49 S C -0.794 173.808 174.600 0.003 0.000 1.157 49 S CA -1.087 57.112 58.200 -0.000 0.000 0.824 49 S CB 2.531 65.729 63.200 -0.003 0.000 1.126 49 S HN -0.010 nan 8.310 nan 0.000 0.464 50 E N 2.332 122.535 120.200 0.006 0.000 2.351 50 E HA 0.254 4.604 4.350 -0.000 0.000 0.266 50 E C -2.099 174.501 176.600 0.000 0.000 1.031 50 E CA -1.586 54.819 56.400 0.008 0.000 0.911 50 E CB 0.342 30.046 29.700 0.008 0.000 0.986 50 E HN 0.396 nan 8.360 nan 0.000 0.446 51 P HA 0.120 nan 4.420 nan 0.000 0.279 51 P C -0.603 176.687 177.300 -0.018 0.000 1.239 51 P CA -0.266 62.829 63.100 -0.008 0.000 0.789 51 P CB 1.349 33.045 31.700 -0.007 0.000 0.933 52 K N 0.649 121.036 120.400 -0.022 0.000 2.348 52 K HA 0.150 4.470 4.320 -0.000 0.000 0.194 52 K C 0.315 176.890 176.600 -0.041 0.000 1.052 52 K CA 0.704 56.973 56.287 -0.030 0.000 1.004 52 K CB -0.049 32.436 32.500 -0.025 0.000 0.873 52 K HN 0.636 nan 8.250 nan 0.000 0.523 53 C N -2.184 117.093 119.300 -0.039 0.000 2.634 53 C HA 0.430 4.889 4.460 -0.000 0.000 0.313 53 C C 1.739 176.699 174.990 -0.050 0.000 1.198 53 C CA -1.412 57.578 59.018 -0.047 0.000 1.605 53 C CB 1.022 28.741 27.740 -0.034 0.000 2.196 53 C HN 0.042 nan 8.230 nan 0.000 0.486 54 V N 1.248 121.122 119.914 -0.066 0.000 2.469 54 V HA -0.180 3.940 4.120 -0.000 0.000 0.251 54 V C 2.219 178.289 176.094 -0.040 0.000 1.064 54 V CA 2.511 64.772 62.300 -0.066 0.000 1.066 54 V CB -0.565 31.212 31.823 -0.077 0.000 0.667 54 V HN 1.014 nan 8.190 nan 0.000 0.461 55 E N 0.127 120.310 120.200 -0.028 0.000 2.265 55 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 55 E C 2.078 178.672 176.600 -0.010 0.000 0.996 55 E CA 1.320 57.711 56.400 -0.015 0.000 0.832 55 E CB -0.202 29.491 29.700 -0.013 0.000 0.756 55 E HN 0.734 nan 8.360 nan 0.000 0.491 56 E N -0.140 120.052 120.200 -0.014 0.000 2.338 56 E HA -0.052 4.298 4.350 -0.000 0.000 0.197 56 E C -0.074 176.528 176.600 0.003 0.000 1.007 56 E CA 0.101 56.496 56.400 -0.007 0.000 0.849 56 E CB 0.073 29.767 29.700 -0.011 0.000 0.774 56 E HN 0.232 nan 8.360 nan 0.000 0.506 57 L N 2.967 124.192 121.223 0.004 0.000 2.331 57 L HA 0.202 4.542 4.340 -0.000 0.000 0.278 57 L C -1.905 175.012 176.870 0.079 0.000 1.106 57 L CA -2.029 52.831 54.840 0.034 0.000 0.824 57 L CB 0.261 42.308 42.059 -0.020 0.000 1.142 57 L HN -0.086 nan 8.230 nan 0.000 0.443 58 P HA 0.086 nan 4.420 nan 0.000 0.272 58 P C -0.524 176.914 177.300 0.230 0.000 1.230 58 P CA -0.446 62.718 63.100 0.107 0.000 0.788 58 P CB 0.653 32.366 31.700 0.020 0.000 0.949 59 E N 0.044 120.360 120.200 0.192 0.000 2.422 59 E HA 0.046 4.396 4.350 -0.000 0.000 0.260 59 E C -0.571 176.241 176.600 0.354 0.000 1.108 59 E CA 0.473 57.039 56.400 0.276 0.000 0.943 59 E CB 0.323 30.147 29.700 0.206 0.000 0.961 59 E HN 0.457 nan 8.360 nan 0.000 0.443 60 W N 1.101 122.483 121.300 0.136 0.000 3.488 60 W HA 0.300 4.960 4.660 -0.000 0.000 0.397 60 W C -1.294 175.211 176.519 -0.024 0.000 1.072 60 W CA -0.254 57.082 57.345 -0.015 0.000 1.145 60 W CB 0.390 29.721 29.460 -0.215 0.000 1.518 60 W HN 0.718 nan 8.180 nan 0.000 0.620 61 N N 0.341 118.920 118.700 -0.201 0.000 3.227 61 N HA 0.499 5.238 4.740 -0.000 0.000 0.241 61 N C -1.602 173.586 175.510 -0.536 0.000 1.480 61 N CA -0.440 52.407 53.050 -0.337 0.000 0.886 61 N CB 2.385 40.674 38.487 -0.331 0.000 1.406 61 N HN 0.412 nan 8.380 nan 0.000 0.514 62 F N -2.116 117.485 119.950 -0.582 0.000 2.745 62 F HA 0.472 4.998 4.527 -0.000 0.000 0.316 62 F C -1.239 174.395 175.800 -0.278 0.000 1.155 62 F CA -1.056 56.641 58.000 -0.506 0.000 0.937 62 F CB 0.861 39.480 39.000 -0.634 0.000 1.361 62 F HN 0.293 nan 8.300 nan 0.000 0.472 63 D N 1.166 121.526 120.400 -0.067 0.000 2.383 63 D HA 0.243 4.882 4.640 -0.000 0.000 0.245 63 D C 1.324 177.615 176.300 -0.015 0.000 1.263 63 D CA 0.548 54.495 54.000 -0.089 0.000 0.936 63 D CB 1.024 41.832 40.800 0.014 0.000 1.053 63 D HN 0.852 nan 8.370 nan 0.000 0.507 64 G N 2.173 110.765 108.800 -0.347 0.000 2.498 64 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 64 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 64 G C 1.442 176.361 174.900 0.031 0.000 1.119 64 G CA 0.947 45.960 45.100 -0.146 0.000 0.766 64 G HN 0.530 nan 8.290 nan 0.000 0.552 65 S N -0.442 115.252 115.700 -0.010 0.000 2.527 65 S HA 0.105 4.575 4.470 -0.000 0.000 0.222 65 S C 1.880 176.505 174.600 0.041 0.000 0.985 65 S CA 1.080 59.285 58.200 0.008 0.000 0.921 65 S CB 0.074 63.260 63.200 -0.024 0.000 0.772 65 S HN 0.087 nan 8.310 nan 0.000 0.529 66 S N 1.271 117.018 115.700 0.078 0.000 2.557 66 S HA 0.174 4.644 4.470 -0.000 0.000 0.223 66 S C 1.091 175.757 174.600 0.111 0.000 0.969 66 S CA 0.406 58.654 58.200 0.080 0.000 0.927 66 S CB 0.495 63.741 63.200 0.078 0.000 0.806 66 S HN 0.875 nan 8.310 nan 0.000 0.489 67 T N -1.189 113.463 114.554 0.163 0.000 3.209 67 T HA 0.392 4.741 4.350 -0.000 0.000 0.295 67 T C 0.496 175.279 174.700 0.138 0.000 0.977 67 T CA -0.315 61.889 62.100 0.172 0.000 0.922 67 T CB -0.368 68.701 68.868 0.335 0.000 1.152 67 T HN 0.159 nan 8.240 nan 0.000 0.527 68 L N 0.349 121.633 121.223 0.102 0.000 3.730 68 L HA -0.232 4.108 4.340 -0.000 0.000 0.410 68 L C 0.719 177.644 176.870 0.091 0.000 1.234 68 L CA 0.787 55.673 54.840 0.075 0.000 0.911 68 L CB -1.435 40.657 42.059 0.056 0.000 1.942 68 L HN 0.524 nan 8.230 nan 0.000 0.860 69 Q N -1.443 118.422 119.800 0.109 0.000 2.157 69 Q HA 0.216 4.556 4.340 -0.000 0.000 0.235 69 Q C 0.436 176.470 176.000 0.056 0.000 0.803 69 Q CA 0.658 56.523 55.803 0.104 0.000 0.967 69 Q CB 1.402 30.253 28.738 0.188 0.000 1.150 69 Q HN 0.640 nan 8.270 nan 0.000 0.482 70 S N -0.976 114.739 115.700 0.026 0.000 2.661 70 S HA 0.380 4.850 4.470 -0.000 0.000 0.268 70 S C -1.396 173.190 174.600 -0.024 0.000 1.162 70 S CA -1.113 57.084 58.200 -0.004 0.000 0.817 70 S CB 1.580 64.756 63.200 -0.040 0.000 1.141 70 S HN -0.062 nan 8.310 nan 0.000 0.477 71 E N 0.298 120.468 120.200 -0.049 0.000 2.313 71 E HA 0.363 4.713 4.350 -0.000 0.000 0.272 71 E C 1.405 177.965 176.600 -0.068 0.000 1.038 71 E CA -0.068 56.299 56.400 -0.055 0.000 0.863 71 E CB 0.926 30.583 29.700 -0.072 0.000 1.060 71 E HN 0.887 nan 8.360 nan 0.000 0.402 72 G N 1.851 110.619 108.800 -0.053 0.000 2.505 72 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.220 72 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.220 72 G C 1.395 176.253 174.900 -0.070 0.000 1.145 72 G CA 1.458 46.525 45.100 -0.054 0.000 0.761 72 G HN 0.518 nan 8.290 nan 0.000 0.571 73 S N -0.880 114.775 115.700 -0.075 0.000 2.527 73 S HA 0.096 4.566 4.470 -0.000 0.000 0.222 73 S C 1.069 175.604 174.600 -0.109 0.000 0.985 73 S CA 0.654 58.804 58.200 -0.082 0.000 0.921 73 S CB 0.140 63.296 63.200 -0.074 0.000 0.772 73 S HN 0.278 nan 8.310 nan 0.000 0.529 74 N N 1.093 119.712 118.700 -0.134 0.000 2.703 74 N HA 0.272 5.011 4.740 -0.000 0.000 0.283 74 N C 0.329 175.744 175.510 -0.159 0.000 1.851 74 N CA 0.246 53.194 53.050 -0.170 0.000 0.826 74 N CB 0.845 39.173 38.487 -0.265 0.000 1.239 74 N HN 0.255 nan 8.380 nan 0.000 0.495 75 S N -1.533 114.078 115.700 -0.148 0.000 2.483 75 S HA 0.129 4.599 4.470 -0.000 0.000 0.221 75 S C 0.199 174.647 174.600 -0.252 0.000 1.030 75 S CA -0.129 57.973 58.200 -0.164 0.000 0.925 75 S CB -0.015 63.106 63.200 -0.133 0.000 0.795 75 S HN 0.230 nan 8.310 nan 0.000 0.511 76 D N 2.437 122.680 120.400 -0.261 0.000 2.533 76 D HA 0.294 4.934 4.640 -0.000 0.000 0.236 76 D C -0.266 175.754 176.300 -0.467 0.000 1.137 76 D CA 1.087 54.861 54.000 -0.377 0.000 0.867 76 D CB 0.156 40.757 40.800 -0.331 0.000 1.170 76 D HN 0.347 nan 8.370 nan 0.000 0.474 77 M N 1.496 120.665 119.600 -0.719 0.000 2.530 77 M HA 0.336 4.816 4.480 -0.000 0.000 0.307 77 M C -0.791 175.211 176.300 -0.496 0.000 1.161 77 M CA -0.995 53.927 55.300 -0.630 0.000 0.903 77 M CB 1.649 33.764 32.600 -0.809 0.000 1.711 77 M HN 0.233 nan 8.290 nan 0.000 0.451 78 Y N 1.698 121.928 120.300 -0.116 0.000 2.336 78 Y HA 0.423 4.973 4.550 -0.000 0.000 0.331 78 Y C -0.233 175.734 175.900 0.112 0.000 1.211 78 Y CA -0.194 57.913 58.100 0.011 0.000 1.346 78 Y CB 0.572 39.069 38.460 0.061 0.000 1.271 78 Y HN 0.444 nan 8.280 nan 0.000 0.538 79 L N 3.589 124.982 121.223 0.283 0.000 2.319 79 L HA 0.499 4.838 4.340 -0.000 0.000 0.281 79 L C -1.141 175.930 176.870 0.336 0.000 1.005 79 L CA -0.801 54.200 54.840 0.269 0.000 0.828 79 L CB 1.316 43.496 42.059 0.202 0.000 1.227 79 L HN 0.337 nan 8.230 nan 0.000 0.415 80 V N 4.961 125.058 119.914 0.306 0.000 2.334 80 V HA 0.306 4.426 4.120 -0.000 0.000 0.281 80 V C -2.097 174.095 176.094 0.164 0.000 1.016 80 V CA -1.907 60.526 62.300 0.222 0.000 0.832 80 V CB 1.519 33.455 31.823 0.188 0.000 0.999 80 V HN 0.556 nan 8.190 nan 0.000 0.439 81 P HA 0.026 nan 4.420 nan 0.000 0.260 81 P C 0.292 177.606 177.300 0.023 0.000 1.172 81 P CA 0.649 63.739 63.100 -0.018 0.000 0.760 81 P CB 0.931 32.588 31.700 -0.071 0.000 0.773 82 A N 3.535 126.372 122.820 0.028 0.000 1.995 82 A HA 0.614 4.934 4.320 -0.000 0.000 0.200 82 A C 0.614 178.223 177.584 0.041 0.000 1.566 82 A CA 0.924 52.994 52.037 0.056 0.000 0.895 82 A CB -0.036 19.017 19.000 0.087 0.000 1.046 82 A HN 0.538 nan 8.150 nan 0.000 0.523 83 A N -0.227 122.620 122.820 0.046 0.000 2.398 83 A HA 0.704 5.024 4.320 -0.000 0.000 0.301 83 A C -0.708 176.833 177.584 -0.072 0.000 1.041 83 A CA -0.220 51.813 52.037 -0.006 0.000 0.711 83 A CB 0.823 19.905 19.000 0.136 0.000 1.240 83 A HN 0.478 nan 8.150 nan 0.000 0.420 84 M N 2.430 121.870 119.600 -0.267 0.000 2.404 84 M HA 0.837 5.317 4.480 -0.000 0.000 0.338 84 M C -1.900 174.092 176.300 -0.513 0.000 1.150 84 M CA -0.343 54.820 55.300 -0.228 0.000 1.016 84 M CB 0.879 33.379 32.600 -0.166 0.000 1.672 84 M HN 0.651 nan 8.290 nan 0.000 0.448 85 F N 1.235 121.159 119.950 -0.043 0.000 2.643 85 F HA 0.553 5.079 4.527 -0.000 0.000 0.314 85 F C -0.324 175.465 175.800 -0.018 0.000 1.096 85 F CA -0.953 57.018 58.000 -0.047 0.000 0.953 85 F CB 1.649 40.614 39.000 -0.060 0.000 1.345 85 F HN 0.458 nan 8.300 nan 0.000 0.468 86 R N 0.577 121.185 120.500 0.180 0.000 2.594 86 R HA 0.172 4.512 4.340 -0.000 0.000 0.272 86 R C -0.927 175.491 176.300 0.198 0.000 1.074 86 R CA -0.453 55.717 56.100 0.117 0.000 1.105 86 R CB 0.313 30.578 30.300 -0.057 0.000 1.008 86 R HN 0.407 nan 8.270 nan 0.000 0.472 87 D N 3.442 123.972 120.400 0.217 0.000 2.347 87 D HA 0.105 4.745 4.640 -0.000 0.000 0.235 87 D C -1.641 174.719 176.300 0.101 0.000 1.149 87 D CA -2.290 51.822 54.000 0.186 0.000 0.850 87 D CB 1.437 42.366 40.800 0.215 0.000 1.061 87 D HN 0.255 nan 8.370 nan 0.000 0.487 88 P HA -0.002 nan 4.420 nan 0.000 0.236 88 P C 1.040 177.991 177.300 -0.581 0.000 1.177 88 P CA 0.326 63.137 63.100 -0.482 0.000 0.773 88 P CB 0.058 31.415 31.700 -0.572 0.000 0.878 89 F N 0.465 120.406 119.950 -0.015 0.000 2.270 89 F HA 0.176 4.703 4.527 -0.000 0.000 0.295 89 F C 2.448 178.239 175.800 -0.016 0.000 1.087 89 F CA 0.861 58.846 58.000 -0.024 0.000 1.365 89 F CB -0.633 38.376 39.000 0.014 0.000 1.056 89 F HN -0.194 nan 8.300 nan 0.000 0.506 90 R N -0.336 120.259 120.500 0.160 0.000 2.373 90 R HA 0.199 4.539 4.340 -0.000 0.000 0.221 90 R C -0.130 176.213 176.300 0.073 0.000 0.893 90 R CA -0.092 56.078 56.100 0.117 0.000 1.049 90 R CB 0.374 30.765 30.300 0.151 0.000 1.119 90 R HN 0.007 nan 8.270 nan 0.000 0.535 91 K N 0.573 121.006 120.400 0.054 0.000 1.814 91 K HA -0.136 4.184 4.320 -0.000 0.000 0.820 91 K C -1.249 175.470 176.600 0.197 0.000 2.437 91 K CA 0.546 56.900 56.287 0.112 0.000 1.524 91 K CB -0.336 32.181 32.500 0.028 0.000 2.773 91 K HN 0.037 nan 8.250 nan 0.000 0.164 92 D N 1.899 122.458 120.400 0.265 0.000 2.455 92 D HA 0.056 4.696 4.640 -0.000 0.000 0.241 92 D C -1.478 174.882 176.300 0.101 0.000 1.138 92 D CA -0.611 53.481 54.000 0.153 0.000 0.877 92 D CB 0.546 41.414 40.800 0.112 0.000 1.187 92 D HN 0.227 nan 8.370 nan 0.000 0.451 93 P HA 0.125 nan 4.420 nan 0.000 0.276 93 P C -0.429 176.912 177.300 0.068 0.000 1.585 93 P CA -0.355 62.779 63.100 0.058 0.000 1.162 93 P CB 0.576 32.300 31.700 0.040 0.000 1.556 94 N N 1.651 120.408 118.700 0.095 0.000 2.530 94 N HA 0.182 4.922 4.740 -0.000 0.000 0.277 94 N C 0.222 175.806 175.510 0.123 0.000 1.168 94 N CA 0.171 53.286 53.050 0.108 0.000 0.979 94 N CB 1.118 39.679 38.487 0.123 0.000 1.141 94 N HN 0.024 nan 8.380 nan 0.000 0.459 95 K N 1.487 121.961 120.400 0.124 0.000 2.328 95 K HA 0.509 4.829 4.320 -0.000 0.000 0.246 95 K C -0.365 176.328 176.600 0.155 0.000 0.955 95 K CA -0.594 55.767 56.287 0.123 0.000 0.817 95 K CB 1.853 34.397 32.500 0.074 0.000 1.208 95 K HN 0.373 nan 8.250 nan 0.000 0.432 96 L N 1.652 122.976 121.223 0.168 0.000 2.295 96 L HA 0.495 4.835 4.340 -0.000 0.000 0.285 96 L C -0.489 176.447 176.870 0.111 0.000 1.035 96 L CA -1.196 53.737 54.840 0.156 0.000 0.806 96 L CB 1.614 43.790 42.059 0.194 0.000 1.214 96 L HN 0.127 nan 8.230 nan 0.000 0.426 97 V N 4.257 124.179 119.914 0.013 0.000 2.444 97 V HA 0.340 4.460 4.120 -0.000 0.000 0.294 97 V C -0.281 175.784 176.094 -0.047 0.000 1.022 97 V CA -0.586 61.666 62.300 -0.080 0.000 0.850 97 V CB 2.085 33.681 31.823 -0.379 0.000 0.992 97 V HN 0.470 nan 8.190 nan 0.000 0.426 98 L N 5.588 126.836 121.223 0.041 0.000 2.292 98 L HA 0.674 5.014 4.340 -0.000 0.000 0.284 98 L C -0.205 176.704 176.870 0.064 0.000 1.065 98 L CA 0.652 55.536 54.840 0.073 0.000 0.806 98 L CB 0.827 42.989 42.059 0.172 0.000 1.175 98 L HN 0.813 nan 8.230 nan 0.000 0.431 99 C N 2.815 122.171 119.300 0.093 0.000 2.595 99 C HA 0.545 5.005 4.460 -0.000 0.000 0.338 99 C C -0.084 174.963 174.990 0.096 0.000 1.219 99 C CA -0.896 58.188 59.018 0.108 0.000 1.811 99 C CB 1.679 29.514 27.740 0.158 0.000 2.313 99 C HN 0.769 nan 8.230 nan 0.000 0.499 100 E N 0.483 120.747 120.200 0.106 0.000 2.231 100 E HA 0.471 4.821 4.350 -0.000 0.000 0.277 100 E C -1.104 175.511 176.600 0.025 0.000 0.999 100 E CA -0.278 56.128 56.400 0.010 0.000 0.827 100 E CB 1.495 31.216 29.700 0.036 0.000 1.101 100 E HN 0.393 nan 8.360 nan 0.000 0.393 101 V N 4.232 124.067 119.914 -0.131 0.000 2.439 101 V HA 0.337 4.457 4.120 -0.000 0.000 0.282 101 V C -0.529 175.391 176.094 -0.291 0.000 1.039 101 V CA -0.276 62.008 62.300 -0.028 0.000 0.913 101 V CB 0.217 32.090 31.823 0.084 0.000 0.983 101 V HN 0.497 nan 8.190 nan 0.000 0.460 102 F N 2.634 122.624 119.950 0.066 0.000 2.561 102 F HA 0.600 5.126 4.527 -0.000 0.000 0.321 102 F C 0.514 176.362 175.800 0.081 0.000 1.065 102 F CA -0.989 57.020 58.000 0.015 0.000 0.934 102 F CB 1.788 40.739 39.000 -0.081 0.000 1.215 102 F HN 0.315 nan 8.300 nan 0.000 0.471 103 K N 0.440 120.949 120.400 0.183 0.000 2.179 103 K HA 0.170 4.490 4.320 -0.000 0.000 0.238 103 K C 0.781 177.460 176.600 0.131 0.000 1.033 103 K CA -0.510 55.832 56.287 0.090 0.000 0.926 103 K CB 0.401 32.880 32.500 -0.035 0.000 1.151 103 K HN 0.740 nan 8.250 nan 0.000 0.492 104 Y N 0.599 120.943 120.300 0.072 0.000 2.181 104 Y HA -0.274 4.275 4.550 -0.000 0.000 0.284 104 Y C 1.140 177.130 175.900 0.151 0.000 1.179 104 Y CA 1.610 59.752 58.100 0.071 0.000 1.179 104 Y CB -0.712 37.741 38.460 -0.012 0.000 0.973 104 Y HN 0.585 nan 8.280 nan 0.000 0.519 105 N N 1.037 119.316 118.700 -0.701 0.000 2.375 105 N HA 0.017 4.757 4.740 -0.000 0.000 0.220 105 N C -0.021 175.358 175.510 -0.219 0.000 1.170 105 N CA 0.226 53.002 53.050 -0.457 0.000 0.833 105 N CB -0.513 37.560 38.487 -0.691 0.000 1.069 105 N HN 0.563 nan 8.380 nan 0.000 0.479 106 R N -1.273 119.159 120.500 -0.114 0.000 3.946 106 R HA -0.204 4.136 4.340 -0.000 0.000 0.329 106 R C -0.474 175.770 176.300 -0.092 0.000 1.209 106 R CA 0.838 56.806 56.100 -0.220 0.000 0.909 106 R CB -1.377 28.712 30.300 -0.352 0.000 1.355 106 R HN 0.485 nan 8.270 nan 0.000 0.539 107 R N 0.523 121.005 120.500 -0.029 0.000 2.573 107 R HA 0.315 4.655 4.340 -0.000 0.000 0.272 107 R C -2.332 174.008 176.300 0.066 0.000 1.009 107 R CA -2.033 54.079 56.100 0.020 0.000 1.059 107 R CB 0.631 30.888 30.300 -0.072 0.000 1.112 107 R HN -0.188 nan 8.270 nan 0.000 0.517 108 P HA -0.032 nan 4.420 nan 0.000 0.265 108 P C -0.745 176.414 177.300 -0.234 0.000 1.193 108 P CA 0.208 63.051 63.100 -0.427 0.000 0.765 108 P CB 0.572 32.029 31.700 -0.405 0.000 0.823 109 A N 3.422 126.095 122.820 -0.245 0.000 2.448 109 A HA -0.009 4.311 4.320 -0.000 0.000 0.239 109 A C 1.480 179.020 177.584 -0.073 0.000 1.080 109 A CA 0.137 52.118 52.037 -0.094 0.000 0.779 109 A CB -0.089 18.890 19.000 -0.034 0.000 1.026 109 A HN 0.527 nan 8.150 nan 0.000 0.499 110 E N 0.111 120.299 120.200 -0.019 0.000 2.130 110 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 110 E C 1.949 178.549 176.600 0.000 0.000 0.998 110 E CA 2.340 58.738 56.400 -0.004 0.000 0.806 110 E CB -0.270 29.441 29.700 0.019 0.000 0.738 110 E HN 0.871 nan 8.360 nan 0.000 0.459 111 T N -1.638 112.921 114.554 0.007 0.000 3.144 111 T HA 0.049 4.399 4.350 -0.000 0.000 0.249 111 T C 0.626 175.321 174.700 -0.009 0.000 1.089 111 T CA -0.299 61.814 62.100 0.020 0.000 0.989 111 T CB -0.202 68.690 68.868 0.039 0.000 0.992 111 T HN -0.100 nan 8.240 nan 0.000 0.540 112 N N 1.850 120.507 118.700 -0.072 0.000 2.508 112 N HA 0.156 4.896 4.740 -0.000 0.000 0.253 112 N C 0.449 175.900 175.510 -0.099 0.000 1.145 112 N CA -0.438 52.527 53.050 -0.142 0.000 0.973 112 N CB -0.062 38.235 38.487 -0.317 0.000 1.305 112 N HN 0.441 nan 8.380 nan 0.000 0.506 113 L N 2.287 123.499 121.223 -0.019 0.000 2.592 113 L HA 0.201 4.541 4.340 -0.000 0.000 0.227 113 L C 2.269 179.081 176.870 -0.097 0.000 1.127 113 L CA -0.044 54.812 54.840 0.027 0.000 0.884 113 L CB -0.057 42.102 42.059 0.167 0.000 1.065 113 L HN 0.453 nan 8.230 nan 0.000 0.457 114 R N -0.397 119.858 120.500 -0.408 0.000 2.075 114 R HA -0.200 4.140 4.340 -0.000 0.000 0.232 114 R C 2.251 178.345 176.300 -0.342 0.000 1.126 114 R CA 1.381 56.969 56.100 -0.854 0.000 0.963 114 R CB -0.099 29.534 30.300 -1.111 0.000 0.858 114 R HN 0.298 nan 8.270 nan 0.000 0.435 115 H N -0.130 118.782 119.070 -0.264 0.000 2.265 115 H HA -0.100 4.456 4.556 -0.000 0.000 0.295 115 H C 1.748 177.033 175.328 -0.071 0.000 1.084 115 H CA 2.833 58.803 56.048 -0.130 0.000 1.261 115 H CB -0.363 29.334 29.762 -0.108 0.000 1.360 115 H HN 0.129 nan 8.280 nan 0.000 0.487 116 T N -0.727 113.829 114.554 0.003 0.000 2.720 116 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 116 T C 2.385 177.068 174.700 -0.029 0.000 1.037 116 T CA 1.325 63.418 62.100 -0.012 0.000 1.144 116 T CB -1.029 67.860 68.868 0.035 0.000 0.864 116 T HN 0.574 nan 8.240 nan 0.000 0.444 117 C N 1.654 120.938 119.300 -0.026 0.000 2.413 117 C HA -0.061 4.399 4.460 -0.000 0.000 0.276 117 C C 2.714 177.706 174.990 0.004 0.000 1.248 117 C CA 0.973 60.001 59.018 0.017 0.000 1.742 117 C CB -0.981 26.802 27.740 0.071 0.000 2.017 117 C HN 0.502 nan 8.230 nan 0.000 0.481 118 K N -0.020 120.341 120.400 -0.066 0.000 2.103 118 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 118 K C 2.329 178.907 176.600 -0.037 0.000 1.048 118 K CA 1.559 57.817 56.287 -0.048 0.000 0.930 118 K CB -0.233 32.204 32.500 -0.106 0.000 0.716 118 K HN 0.579 nan 8.250 nan 0.000 0.444 119 R N 0.173 120.631 120.500 -0.071 0.000 2.092 119 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 119 R C 2.303 178.605 176.300 0.003 0.000 1.119 119 R CA 1.001 57.074 56.100 -0.046 0.000 0.970 119 R CB -0.192 30.073 30.300 -0.059 0.000 0.864 119 R HN 0.177 nan 8.270 nan 0.000 0.440 120 I N 0.668 121.252 120.570 0.023 0.000 2.226 120 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 120 I C 2.268 178.432 176.117 0.079 0.000 1.100 120 I CA 1.410 62.744 61.300 0.056 0.000 1.374 120 I CB -0.737 37.307 38.000 0.073 0.000 1.057 120 I HN 0.179 nan 8.210 nan 0.000 0.413 121 M N 0.325 119.980 119.600 0.091 0.000 2.117 121 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 121 M C 1.748 178.101 176.300 0.088 0.000 1.065 121 M CA 1.552 56.929 55.300 0.127 0.000 1.114 121 M CB -1.382 31.308 32.600 0.150 0.000 1.361 121 M HN 0.163 nan 8.290 nan 0.000 0.408 122 D N -0.230 120.201 120.400 0.053 0.000 2.264 122 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 122 D C 2.036 178.348 176.300 0.021 0.000 0.966 122 D CA 0.894 54.912 54.000 0.031 0.000 0.864 122 D CB -0.202 40.605 40.800 0.013 0.000 0.933 122 D HN 0.359 nan 8.370 nan 0.000 0.499 123 M N -0.094 119.522 119.600 0.028 0.000 2.254 123 M HA -0.075 4.404 4.480 -0.000 0.000 0.265 123 M C 1.549 177.860 176.300 0.018 0.000 1.066 123 M CA 0.836 56.149 55.300 0.022 0.000 1.123 123 M CB 0.358 32.976 32.600 0.030 0.000 1.388 123 M HN -0.042 nan 8.290 nan 0.000 0.425 124 V N -2.660 117.273 119.914 0.031 0.000 3.121 124 V HA 0.212 4.332 4.120 -0.000 0.000 0.344 124 V C 1.580 177.655 176.094 -0.032 0.000 1.390 124 V CA 0.285 62.596 62.300 0.018 0.000 1.177 124 V CB -0.863 31.002 31.823 0.071 0.000 1.163 124 V HN 0.391 nan 8.190 nan 0.000 0.484 125 S N 0.748 116.417 115.700 -0.052 0.000 2.400 125 S HA -0.229 4.241 4.470 -0.000 0.000 0.232 125 S C 1.672 176.030 174.600 -0.403 0.000 1.025 125 S CA 1.885 60.008 58.200 -0.127 0.000 0.993 125 S CB -0.789 62.376 63.200 -0.058 0.000 0.808 125 S HN 0.609 nan 8.310 nan 0.000 0.478 126 N N 1.724 120.248 118.700 -0.293 0.000 2.381 126 N HA 0.013 4.753 4.740 -0.000 0.000 0.182 126 N C 1.589 176.903 175.510 -0.326 0.000 1.025 126 N CA 0.963 53.812 53.050 -0.335 0.000 0.888 126 N CB -0.348 38.062 38.487 -0.129 0.000 0.965 126 N HN 0.680 nan 8.380 nan 0.000 0.438 127 Q N -0.204 119.463 119.800 -0.220 0.000 2.403 127 Q HA 0.057 4.397 4.340 -0.000 0.000 0.203 127 Q C -0.636 175.317 176.000 -0.078 0.000 0.932 127 Q CA -0.094 55.636 55.803 -0.121 0.000 0.945 127 Q CB 0.136 28.834 28.738 -0.066 0.000 1.045 127 Q HN 0.355 nan 8.270 nan 0.000 0.511 128 H N 0.284 119.350 119.070 -0.007 0.000 2.496 128 H HA -0.108 4.448 4.556 -0.000 0.000 0.323 128 H C -2.371 172.937 175.328 -0.033 0.000 1.054 128 H CA 0.309 56.372 56.048 0.025 0.000 1.095 128 H CB -1.265 28.485 29.762 -0.019 0.000 1.595 128 H HN 0.336 nan 8.280 nan 0.000 0.388 129 P HA 0.016 nan 4.420 nan 0.000 0.276 129 P C 0.022 177.427 177.300 0.174 0.000 1.243 129 P CA 0.134 63.274 63.100 0.066 0.000 0.768 129 P CB 0.540 32.367 31.700 0.212 0.000 0.856 130 W N 3.849 124.968 121.300 -0.301 0.000 2.606 130 W HA 0.504 5.164 4.660 -0.000 0.000 0.332 130 W C -0.454 175.808 176.519 -0.428 0.000 1.052 130 W CA -0.373 56.830 57.345 -0.236 0.000 1.223 130 W CB 0.554 29.921 29.460 -0.155 0.000 1.383 130 W HN 0.240 nan 8.180 nan 0.000 0.524 131 F N 0.809 120.917 119.950 0.263 0.000 2.577 131 F HA 0.768 5.295 4.527 -0.000 0.000 0.318 131 F C 0.679 176.486 175.800 0.011 0.000 1.065 131 F CA -1.310 56.778 58.000 0.147 0.000 0.929 131 F CB 2.241 41.301 39.000 0.099 0.000 1.237 131 F HN 0.333 nan 8.300 nan 0.000 0.468 132 G N 2.303 111.192 108.800 0.147 0.000 2.737 132 G HA2 0.630 4.589 3.960 -0.000 0.000 0.290 132 G HA3 0.630 4.589 3.960 -0.000 0.000 0.290 132 G C -1.464 173.443 174.900 0.012 0.000 1.482 132 G CA -0.666 44.445 45.100 0.018 0.000 1.017 132 G HN 0.464 nan 8.290 nan 0.000 0.529 133 M N 1.547 121.129 119.600 -0.030 0.000 2.364 133 M HA 0.377 4.856 4.480 -0.000 0.000 0.334 133 M C -0.481 175.731 176.300 -0.145 0.000 1.107 133 M CA -0.506 54.736 55.300 -0.096 0.000 0.988 133 M CB 2.767 35.266 32.600 -0.167 0.000 1.673 133 M HN 0.420 nan 8.290 nan 0.000 0.441 134 E N 2.287 122.374 120.200 -0.188 0.000 2.167 134 E HA 0.169 4.519 4.350 -0.000 0.000 0.247 134 E C -0.942 175.411 176.600 -0.412 0.000 0.961 134 E CA -0.494 55.754 56.400 -0.253 0.000 0.797 134 E CB 0.878 30.453 29.700 -0.209 0.000 1.182 134 E HN 0.338 nan 8.360 nan 0.000 0.437 135 Q N 3.087 122.515 119.800 -0.620 0.000 2.325 135 Q HA 0.018 4.358 4.340 -0.000 0.000 0.256 135 Q C -0.690 174.990 176.000 -0.534 0.000 1.142 135 Q CA 0.392 55.726 55.803 -0.783 0.000 0.902 135 Q CB 0.153 28.063 28.738 -1.379 0.000 1.350 135 Q HN 0.329 nan 8.270 nan 0.000 0.449 136 E N 3.263 123.277 120.200 -0.310 0.000 2.331 136 E HA 0.342 4.692 4.350 -0.000 0.000 0.272 136 E C -0.943 175.707 176.600 0.082 0.000 1.036 136 E CA -0.432 55.885 56.400 -0.137 0.000 0.864 136 E CB 0.742 30.345 29.700 -0.162 0.000 1.035 136 E HN 0.623 nan 8.360 nan 0.000 0.408 137 Y N -2.026 118.283 120.300 0.016 0.000 2.624 137 Y HA 0.501 5.051 4.550 -0.000 0.000 0.334 137 Y C -1.038 174.921 175.900 0.099 0.000 1.155 137 Y CA -1.182 56.996 58.100 0.130 0.000 1.046 137 Y CB 1.167 39.781 38.460 0.256 0.000 1.316 137 Y HN 0.176 nan 8.280 nan 0.000 0.457 138 T N 3.416 118.037 114.554 0.112 0.000 2.829 138 T HA 0.541 4.890 4.350 -0.000 0.000 0.280 138 T C -0.661 174.077 174.700 0.063 0.000 0.999 138 T CA -0.673 61.432 62.100 0.009 0.000 0.983 138 T CB 1.197 70.020 68.868 -0.076 0.000 0.968 138 T HN 0.609 nan 8.240 nan 0.000 0.446 139 L N 4.096 125.362 121.223 0.072 0.000 2.265 139 L HA 0.485 4.825 4.340 -0.000 0.000 0.288 139 L C 0.068 176.926 176.870 -0.020 0.000 1.058 139 L CA -0.493 54.370 54.840 0.038 0.000 0.809 139 L CB 0.548 42.630 42.059 0.038 0.000 1.179 139 L HN 0.368 nan 8.230 nan 0.000 0.429 140 M N 2.163 121.724 119.600 -0.065 0.000 2.528 140 M HA 0.411 4.891 4.480 -0.000 0.000 0.321 140 M C 0.418 176.708 176.300 -0.017 0.000 1.153 140 M CA -0.468 54.779 55.300 -0.087 0.000 0.951 140 M CB 1.647 34.173 32.600 -0.122 0.000 1.705 140 M HN 0.552 nan 8.290 nan 0.000 0.451 141 G N 0.528 109.346 108.800 0.031 0.000 2.594 141 G HA2 0.172 4.132 3.960 -0.000 0.000 0.243 141 G HA3 0.172 4.132 3.960 -0.000 0.000 0.243 141 G C 0.892 175.795 174.900 0.004 0.000 1.229 141 G CA 0.047 45.186 45.100 0.065 0.000 0.843 141 G HN 0.875 nan 8.290 nan 0.000 0.578 142 T N -0.046 114.512 114.554 0.007 0.000 2.685 142 T HA -0.255 4.094 4.350 -0.000 0.000 0.268 142 T C 1.924 176.612 174.700 -0.020 0.000 1.034 142 T CA 2.369 64.459 62.100 -0.016 0.000 1.149 142 T CB -0.488 68.373 68.868 -0.010 0.000 0.860 142 T HN 0.710 nan 8.240 nan 0.000 0.449 143 D N -0.091 120.304 120.400 -0.008 0.000 2.392 143 D HA 0.126 4.766 4.640 -0.000 0.000 0.228 143 D C 1.545 177.834 176.300 -0.018 0.000 1.003 143 D CA 1.099 55.090 54.000 -0.016 0.000 0.917 143 D CB -1.066 39.727 40.800 -0.013 0.000 0.890 143 D HN 0.675 nan 8.370 nan 0.000 0.532 144 G N -0.471 108.314 108.800 -0.026 0.000 2.199 144 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 144 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 144 G C 0.050 174.924 174.900 -0.043 0.000 0.982 144 G CA 0.402 45.477 45.100 -0.041 0.000 0.632 144 G HN 0.720 nan 8.290 nan 0.000 0.529 145 H N 1.864 120.833 119.070 -0.168 0.000 2.463 145 H HA 0.592 5.148 4.556 -0.000 0.000 0.332 145 H C -2.309 172.825 175.328 -0.323 0.000 1.127 145 H CA -1.730 54.166 56.048 -0.253 0.000 1.238 145 H CB 1.581 31.234 29.762 -0.182 0.000 1.478 145 H HN 0.094 nan 8.280 nan 0.000 0.499 146 P HA -0.063 nan 4.420 nan 0.000 0.267 146 P C -0.624 176.392 177.300 -0.473 0.000 1.200 146 P CA 0.044 62.610 63.100 -0.890 0.000 0.772 146 P CB 0.157 30.707 31.700 -1.918 0.000 0.855 147 F N 2.666 122.434 119.950 -0.302 0.000 2.602 147 F HA 0.289 4.816 4.527 -0.000 0.000 0.385 147 F C 1.595 177.351 175.800 -0.073 0.000 1.063 147 F CA 1.813 59.738 58.000 -0.124 0.000 1.233 147 F CB -0.484 38.488 39.000 -0.046 0.000 1.067 147 F HN 0.682 nan 8.300 nan 0.000 0.564 148 G N 3.624 111.971 108.800 -0.755 0.000 2.205 148 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.261 148 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.261 148 G C -0.038 174.547 174.900 -0.524 0.000 0.980 148 G CA -0.040 44.492 45.100 -0.947 0.000 0.632 148 G HN 0.631 nan 8.290 nan 0.000 0.533 149 W N 1.680 122.704 121.300 -0.460 0.000 2.170 149 W HA 0.571 5.231 4.660 -0.000 0.000 0.336 149 W C -1.642 174.791 176.519 -0.143 0.000 1.283 149 W CA -2.078 55.097 57.345 -0.284 0.000 1.224 149 W CB -0.299 28.890 29.460 -0.451 0.000 1.132 149 W HN -0.009 nan 8.180 nan 0.000 0.571 150 P HA -0.052 nan 4.420 nan 0.000 0.266 150 P C -0.180 177.200 177.300 0.134 0.000 1.193 150 P CA 0.056 63.197 63.100 0.068 0.000 0.770 150 P CB 0.586 32.310 31.700 0.039 0.000 0.836 151 S N 2.517 118.230 115.700 0.021 0.000 2.510 151 S HA 0.092 4.562 4.470 -0.000 0.000 0.279 151 S C 0.673 175.168 174.600 -0.175 0.000 1.284 151 S CA 0.082 58.239 58.200 -0.072 0.000 1.059 151 S CB -1.172 61.990 63.200 -0.063 0.000 0.901 151 S HN 0.514 nan 8.310 nan 0.000 0.491 152 N N 1.682 120.124 118.700 -0.429 0.000 2.753 152 N HA -0.146 4.594 4.740 -0.000 0.000 0.251 152 N C -0.193 175.163 175.510 -0.256 0.000 1.097 152 N CA 1.573 54.402 53.050 -0.369 0.000 0.786 152 N CB -1.250 37.124 38.487 -0.188 0.000 1.137 152 N HN 0.794 nan 8.380 nan 0.000 0.566 153 G N -2.251 106.433 108.800 -0.194 0.000 2.788 153 G HA2 0.687 4.647 3.960 -0.000 0.000 0.293 153 G HA3 0.687 4.647 3.960 -0.000 0.000 0.293 153 G C -1.422 173.369 174.900 -0.182 0.000 1.392 153 G CA -0.821 44.208 45.100 -0.119 0.000 0.810 153 G HN 0.024 nan 8.290 nan 0.000 0.508 154 F N 0.989 120.998 119.950 0.099 0.000 2.522 154 F HA 0.594 5.121 4.527 -0.000 0.000 0.324 154 F C -1.576 174.102 175.800 -0.202 0.000 1.077 154 F CA -1.625 56.308 58.000 -0.111 0.000 0.944 154 F CB 2.371 41.402 39.000 0.051 0.000 1.175 154 F HN 0.232 nan 8.300 nan 0.000 0.468 155 P HA 0.256 nan 4.420 nan 0.000 0.289 155 P C -0.122 177.251 177.300 0.121 0.000 1.299 155 P CA -0.364 62.642 63.100 -0.155 0.000 0.766 155 P CB 0.463 31.905 31.700 -0.429 0.000 1.226 156 G N 0.038 108.959 108.800 0.201 0.000 2.664 156 G HA2 0.291 4.251 3.960 -0.000 0.000 0.242 156 G HA3 0.291 4.251 3.960 -0.000 0.000 0.242 156 G C -2.343 172.737 174.900 0.300 0.000 1.225 156 G CA -0.673 44.549 45.100 0.204 0.000 0.849 156 G HN 0.355 nan 8.290 nan 0.000 0.581 157 P HA 0.029 nan 4.420 nan 0.000 0.268 157 P C 0.226 177.585 177.300 0.099 0.000 1.208 157 P CA 0.039 63.128 63.100 -0.018 0.000 0.777 157 P CB 0.421 32.057 31.700 -0.108 0.000 0.875 158 Q N 0.417 120.241 119.800 0.040 0.000 2.479 158 Q HA 0.294 4.634 4.340 -0.000 0.000 0.267 158 Q C 1.148 177.154 176.000 0.010 0.000 1.071 158 Q CA 1.165 57.081 55.803 0.188 0.000 0.935 158 Q CB 0.004 28.807 28.738 0.108 0.000 1.295 158 Q HN 0.818 nan 8.270 nan 0.000 0.476 159 G N 1.059 109.852 108.800 -0.011 0.000 3.826 159 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.194 159 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.194 159 G C -1.769 173.041 174.900 -0.150 0.000 2.087 159 G CA 0.007 45.051 45.100 -0.094 0.000 1.230 159 G HN 0.615 nan 8.290 nan 0.000 0.393 160 P HA 0.290 nan 4.420 nan 0.000 0.255 160 P C 0.668 177.752 177.300 -0.361 0.000 1.248 160 P CA 0.594 63.465 63.100 -0.382 0.000 0.807 160 P CB -0.086 31.318 31.700 -0.493 0.000 1.150 161 Y N -1.496 118.773 120.300 -0.052 0.000 2.389 161 Y HA 0.085 4.635 4.550 -0.000 0.000 0.292 161 Y C 1.343 177.163 175.900 -0.133 0.000 1.117 161 Y CA -0.697 57.320 58.100 -0.138 0.000 1.195 161 Y CB -1.359 37.003 38.460 -0.163 0.000 1.076 161 Y HN -0.171 nan 8.280 nan 0.000 0.548 162 Y N 1.239 121.524 120.300 -0.025 0.000 2.881 162 Y HA -0.044 4.505 4.550 -0.000 0.000 0.335 162 Y C 0.899 176.744 175.900 -0.090 0.000 1.263 162 Y CA -0.432 57.624 58.100 -0.074 0.000 1.572 162 Y CB -0.006 38.434 38.460 -0.034 0.000 1.237 162 Y HN 0.369 nan 8.280 nan 0.000 0.568 163 C N 4.283 123.213 119.300 -0.618 0.000 4.056 163 C HA -0.207 4.253 4.460 -0.000 0.000 0.298 163 C C 1.214 176.087 174.990 -0.196 0.000 1.456 163 C CA 0.570 59.325 59.018 -0.439 0.000 2.037 163 C CB -2.508 24.924 27.740 -0.512 0.000 1.295 163 C HN 1.224 nan 8.230 nan 0.000 0.733 164 G N -0.786 107.913 108.800 -0.168 0.000 2.504 164 G HA2 0.519 4.479 3.960 -0.000 0.000 0.288 164 G HA3 0.519 4.479 3.960 -0.000 0.000 0.288 164 G C -0.737 174.146 174.900 -0.027 0.000 1.182 164 G CA 0.160 45.210 45.100 -0.083 0.000 0.894 164 G HN 0.839 nan 8.290 nan 0.000 0.521 165 V N 0.239 120.155 119.914 0.004 0.000 2.709 165 V HA 0.920 5.039 4.120 -0.000 0.000 0.308 165 V C 0.214 176.339 176.094 0.053 0.000 1.062 165 V CA 0.911 63.239 62.300 0.047 0.000 0.901 165 V CB 1.323 33.173 31.823 0.044 0.000 1.003 165 V HN 2.097 nan 8.190 nan 0.000 0.425 166 G N 4.083 112.936 108.800 0.088 0.000 2.453 166 G HA2 0.410 4.370 3.960 -0.000 0.000 0.665 166 G HA3 0.410 4.370 3.960 -0.000 0.000 0.665 166 G C 0.345 175.328 174.900 0.140 0.000 1.411 166 G CA -0.215 44.940 45.100 0.092 0.000 0.889 166 G HN 1.784 nan 8.290 nan 0.000 0.651 167 A N 0.127 123.033 122.820 0.144 0.000 2.178 167 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 167 A C 1.783 179.529 177.584 0.271 0.000 1.157 167 A CA 2.332 54.482 52.037 0.190 0.000 0.689 167 A CB -0.266 18.814 19.000 0.133 0.000 0.787 167 A HN 1.216 nan 8.150 nan 0.000 0.465 168 D N -1.231 119.302 120.400 0.221 0.000 2.363 168 D HA 0.015 4.655 4.640 -0.000 0.000 0.214 168 D C 1.140 177.567 176.300 0.212 0.000 1.093 168 D CA 0.379 54.539 54.000 0.267 0.000 0.837 168 D CB -0.185 40.707 40.800 0.152 0.000 0.948 168 D HN 0.719 nan 8.370 nan 0.000 0.507 169 R N -1.252 119.305 120.500 0.096 0.000 2.599 169 R HA 0.391 4.730 4.340 -0.000 0.000 0.248 169 R C -0.066 176.136 176.300 -0.163 0.000 0.970 169 R CA -0.251 55.825 56.100 -0.040 0.000 1.188 169 R CB 0.266 30.551 30.300 -0.024 0.000 1.736 169 R HN 0.022 nan 8.270 nan 0.000 0.504 170 A N 2.000 124.835 122.820 0.025 0.000 2.273 170 A HA 0.610 4.930 4.320 -0.000 0.000 0.320 170 A C -1.524 176.352 177.584 0.487 0.000 1.358 170 A CA -0.461 51.691 52.037 0.190 0.000 0.910 170 A CB 0.169 19.346 19.000 0.295 0.000 1.159 170 A HN 0.230 nan 8.150 nan 0.000 0.526 171 Y N 1.060 121.644 120.300 0.473 0.000 2.491 171 Y HA 0.513 5.063 4.550 -0.000 0.000 0.334 171 Y C 1.118 177.427 175.900 0.681 0.000 0.969 171 Y CA -0.626 57.754 58.100 0.467 0.000 1.241 171 Y CB 1.241 39.897 38.460 0.326 0.000 1.105 171 Y HN 1.158 nan 8.280 nan 0.000 0.503 172 G N 2.459 111.639 108.800 0.632 0.000 2.173 172 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.174 172 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.174 172 G C 1.220 175.893 174.900 -0.377 0.000 1.025 172 G CA 0.015 45.193 45.100 0.130 0.000 0.706 172 G HN 0.605 nan 8.290 nan 0.000 0.499 173 R N -0.130 120.248 120.500 -0.204 0.000 2.152 173 R HA -0.071 4.268 4.340 -0.000 0.000 0.232 173 R C 1.932 178.015 176.300 -0.362 0.000 1.117 173 R CA 1.675 57.533 56.100 -0.403 0.000 0.981 173 R CB -0.127 30.156 30.300 -0.029 0.000 0.870 173 R HN 0.414 nan 8.270 nan 0.000 0.451 174 D N 0.585 120.798 120.400 -0.311 0.000 2.104 174 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 174 D C 1.802 177.751 176.300 -0.584 0.000 0.994 174 D CA 1.202 55.000 54.000 -0.338 0.000 0.830 174 D CB -0.165 40.446 40.800 -0.315 0.000 0.959 174 D HN 0.184 nan 8.370 nan 0.000 0.452 175 I N 0.540 120.578 120.570 -0.885 0.000 2.151 175 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 175 I C 2.572 178.483 176.117 -0.344 0.000 1.080 175 I CA 0.808 61.678 61.300 -0.717 0.000 1.339 175 I CB -0.603 37.007 38.000 -0.650 0.000 1.039 175 I HN -0.106 nan 8.210 nan 0.000 0.409 176 V N 0.223 119.884 119.914 -0.422 0.000 2.261 176 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 176 V C 2.541 178.629 176.094 -0.009 0.000 1.047 176 V CA 1.776 63.934 62.300 -0.237 0.000 1.015 176 V CB -0.688 30.818 31.823 -0.528 0.000 0.642 176 V HN 0.399 nan 8.190 nan 0.000 0.446 177 E N 0.426 120.593 120.200 -0.054 0.000 2.038 177 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 177 E C 2.394 179.026 176.600 0.052 0.000 1.000 177 E CA 1.642 58.057 56.400 0.025 0.000 0.803 177 E CB -0.654 29.037 29.700 -0.015 0.000 0.750 177 E HN 0.556 nan 8.360 nan 0.000 0.448 178 A N 1.557 124.402 122.820 0.042 0.000 1.883 178 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 178 A C 2.183 179.802 177.584 0.059 0.000 1.186 178 A CA 1.942 54.032 52.037 0.087 0.000 0.624 178 A CB -0.978 18.169 19.000 0.244 0.000 0.822 178 A HN 0.397 nan 8.150 nan 0.000 0.444 179 H N -2.332 116.715 119.070 -0.039 0.000 2.353 179 H HA -0.199 4.357 4.556 -0.000 0.000 0.300 179 H C 1.977 177.251 175.328 -0.090 0.000 1.090 179 H CA 2.137 58.119 56.048 -0.111 0.000 1.327 179 H CB -0.346 29.290 29.762 -0.209 0.000 1.383 179 H HN 0.672 nan 8.280 nan 0.000 0.508 180 Y N 0.812 121.049 120.300 -0.106 0.000 2.097 180 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 180 Y C 3.008 178.811 175.900 -0.161 0.000 1.152 180 Y CA 1.591 59.618 58.100 -0.121 0.000 1.136 180 Y CB 0.015 38.468 38.460 -0.013 0.000 0.975 180 Y HN 0.115 nan 8.280 nan 0.000 0.498 181 R N 0.777 121.337 120.500 0.101 0.000 2.075 181 R HA -0.108 4.231 4.340 -0.000 0.000 0.232 181 R C 2.228 178.501 176.300 -0.045 0.000 1.126 181 R CA 1.483 57.592 56.100 0.015 0.000 0.963 181 R CB -1.033 29.253 30.300 -0.025 0.000 0.858 181 R HN 0.404 nan 8.270 nan 0.000 0.435 182 A N -0.526 122.206 122.820 -0.146 0.000 1.908 182 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 182 A C 2.516 179.961 177.584 -0.232 0.000 1.181 182 A CA 1.760 53.645 52.037 -0.253 0.000 0.627 182 A CB -1.087 17.697 19.000 -0.361 0.000 0.818 182 A HN 0.527 nan 8.150 nan 0.000 0.445 183 C N -1.120 117.989 119.300 -0.319 0.000 2.466 183 C HA 0.039 4.498 4.460 -0.000 0.000 0.278 183 C C 2.631 177.555 174.990 -0.110 0.000 1.288 183 C CA 0.852 59.684 59.018 -0.311 0.000 1.722 183 C CB -1.434 26.022 27.740 -0.473 0.000 2.017 183 C HN 0.633 nan 8.230 nan 0.000 0.488 184 L N -0.729 120.486 121.223 -0.013 0.000 2.046 184 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 184 L C 2.455 179.366 176.870 0.068 0.000 1.077 184 L CA 1.757 56.632 54.840 0.058 0.000 0.747 184 L CB -0.667 41.453 42.059 0.102 0.000 0.896 184 L HN 0.410 nan 8.230 nan 0.000 0.432 185 Y N 0.329 120.592 120.300 -0.062 0.000 2.200 185 Y HA -0.243 4.307 4.550 -0.000 0.000 0.290 185 Y C 2.502 178.377 175.900 -0.041 0.000 1.137 185 Y CA 1.279 59.345 58.100 -0.056 0.000 1.163 185 Y CB -0.175 38.231 38.460 -0.090 0.000 0.988 185 Y HN 0.114 nan 8.280 nan 0.000 0.518 186 A N -0.125 122.765 122.820 0.116 0.000 1.948 186 A HA -0.023 4.296 4.320 -0.000 0.000 0.220 186 A C 2.063 179.744 177.584 0.162 0.000 1.177 186 A CA 2.005 54.089 52.037 0.080 0.000 0.636 186 A CB -1.484 17.468 19.000 -0.082 0.000 0.815 186 A HN 1.093 nan 8.150 nan 0.000 0.449 187 G N -3.125 105.748 108.800 0.122 0.000 2.168 187 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.197 187 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.197 187 G C 0.080 175.162 174.900 0.303 0.000 0.997 187 G CA -0.016 45.211 45.100 0.212 0.000 0.658 187 G HN 0.848 nan 8.290 nan 0.000 0.513 188 V N 1.157 121.111 119.914 0.067 0.000 2.555 188 V HA 0.288 4.408 4.120 -0.000 0.000 0.286 188 V C 1.245 177.445 176.094 0.176 0.000 1.044 188 V CA 0.174 62.463 62.300 -0.019 0.000 1.026 188 V CB 1.591 33.217 31.823 -0.328 0.000 0.981 188 V HN 0.303 nan 8.190 nan 0.000 0.480 189 K N 5.427 126.073 120.400 0.409 0.000 2.243 189 K HA 0.256 4.576 4.320 -0.000 0.000 0.232 189 K C -0.090 176.546 176.600 0.059 0.000 1.237 189 K CA -0.167 56.210 56.287 0.151 0.000 1.161 189 K CB -0.202 32.300 32.500 0.003 0.000 1.505 189 K HN 0.663 nan 8.250 nan 0.000 0.271 190 I N 2.101 122.677 120.570 0.010 0.000 2.436 190 I HA 0.023 4.193 4.170 -0.000 0.000 0.289 190 I C 0.818 176.912 176.117 -0.038 0.000 1.083 190 I CA 0.142 61.399 61.300 -0.071 0.000 1.372 190 I CB 1.074 38.924 38.000 -0.249 0.000 1.408 190 I HN 0.555 nan 8.210 nan 0.000 0.516 191 A N 5.575 128.381 122.820 -0.023 0.000 2.095 191 A HA 0.587 4.906 4.320 -0.000 0.000 0.212 191 A C 0.909 178.524 177.584 0.050 0.000 1.162 191 A CA 0.792 52.841 52.037 0.019 0.000 0.753 191 A CB -0.155 18.851 19.000 0.009 0.000 0.840 191 A HN 0.871 nan 8.150 nan 0.000 0.468 192 G N -2.215 106.572 108.800 -0.022 0.000 2.320 192 G HA2 0.513 4.472 3.960 -0.000 0.000 0.296 192 G HA3 0.513 4.472 3.960 -0.000 0.000 0.296 192 G C -0.831 174.065 174.900 -0.007 0.000 1.306 192 G CA 0.192 45.326 45.100 0.057 0.000 0.836 192 G HN 0.937 nan 8.290 nan 0.000 0.517 193 T N -1.560 113.087 114.554 0.154 0.000 2.853 193 T HA 0.775 5.125 4.350 -0.000 0.000 0.311 193 T C -1.136 173.685 174.700 0.202 0.000 1.307 193 T CA -0.722 61.499 62.100 0.203 0.000 1.019 193 T CB 2.173 71.219 68.868 0.298 0.000 1.264 193 T HN 1.691 nan 8.240 nan 0.000 0.497 194 N N -0.090 118.722 118.700 0.187 0.000 2.446 194 N HA 0.476 5.216 4.740 -0.000 0.000 0.272 194 N C -0.843 174.665 175.510 -0.003 0.000 1.127 194 N CA -0.972 52.112 53.050 0.056 0.000 0.896 194 N CB 2.009 40.442 38.487 -0.090 0.000 1.658 194 N HN 1.047 nan 8.380 nan 0.000 0.483 195 A N 1.104 123.767 122.820 -0.262 0.000 2.498 195 A HA 0.251 4.571 4.320 -0.000 0.000 0.239 195 A C 0.332 177.587 177.584 -0.548 0.000 1.068 195 A CA 0.151 51.664 52.037 -0.873 0.000 0.766 195 A CB 0.226 18.584 19.000 -1.070 0.000 1.003 195 A HN 0.692 nan 8.150 nan 0.000 0.497 196 E N 0.894 120.800 120.200 -0.490 0.000 2.285 196 E HA 0.343 4.693 4.350 -0.000 0.000 0.254 196 E C 1.352 177.966 176.600 0.023 0.000 1.011 196 E CA -0.675 55.657 56.400 -0.114 0.000 0.873 196 E CB 1.396 31.039 29.700 -0.095 0.000 1.229 196 E HN 0.277 nan 8.360 nan 0.000 0.422 197 V N 0.557 120.574 119.914 0.173 0.000 2.427 197 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 197 V C 1.574 177.809 176.094 0.236 0.000 1.051 197 V CA 1.253 63.680 62.300 0.211 0.000 1.048 197 V CB -0.228 31.684 31.823 0.149 0.000 0.666 197 V HN 0.535 nan 8.190 nan 0.000 0.456 198 M N 2.290 121.995 119.600 0.174 0.000 2.217 198 M HA 0.264 4.744 4.480 -0.000 0.000 0.354 198 M C -2.382 173.905 176.300 -0.022 0.000 1.225 198 M CA -1.693 53.733 55.300 0.210 0.000 1.137 198 M CB 1.358 34.096 32.600 0.231 0.000 1.576 198 M HN -0.030 nan 8.290 nan 0.000 0.461 199 P HA 0.148 nan 4.420 nan 0.000 0.271 199 P C -0.365 177.012 177.300 0.128 0.000 1.216 199 P CA 0.595 63.379 63.100 -0.527 0.000 0.776 199 P CB 0.938 31.897 31.700 -1.235 0.000 0.881 200 A N 0.970 123.884 122.820 0.157 0.000 3.383 200 A HA -0.241 4.079 4.320 -0.000 0.000 0.264 200 A C 0.502 178.191 177.584 0.176 0.000 1.154 200 A CA 1.191 53.438 52.037 0.350 0.000 1.179 200 A CB -2.584 16.588 19.000 0.285 0.000 1.133 200 A HN 0.661 nan 8.150 nan 0.000 0.933 201 Q N -1.281 118.453 119.800 -0.111 0.000 2.282 201 Q HA 0.564 4.904 4.340 -0.000 0.000 0.260 201 Q C -0.785 174.911 176.000 -0.506 0.000 0.964 201 Q CA -0.667 55.020 55.803 -0.193 0.000 0.880 201 Q CB 0.928 29.590 28.738 -0.126 0.000 1.286 201 Q HN 0.523 nan 8.270 nan 0.000 0.445 202 W N 1.150 122.121 121.300 -0.548 0.000 3.055 202 W HA 0.514 5.174 4.660 -0.000 0.000 0.340 202 W C -0.786 175.428 176.519 -0.508 0.000 1.180 202 W CA -0.506 56.524 57.345 -0.525 0.000 1.077 202 W CB 1.497 30.611 29.460 -0.578 0.000 1.479 202 W HN 0.561 nan 8.180 nan 0.000 0.593 203 E N 1.088 121.347 120.200 0.098 0.000 2.335 203 E HA 0.479 4.829 4.350 -0.000 0.000 0.280 203 E C -1.878 174.871 176.600 0.249 0.000 0.918 203 E CA -0.706 55.738 56.400 0.074 0.000 0.765 203 E CB 1.746 31.434 29.700 -0.019 0.000 1.218 203 E HN 0.270 nan 8.360 nan 0.000 0.425 204 F N 0.888 120.919 119.950 0.135 0.000 2.578 204 F HA 0.596 5.123 4.527 -0.000 0.000 0.311 204 F C -1.111 174.664 175.800 -0.041 0.000 1.094 204 F CA -0.883 57.131 58.000 0.023 0.000 0.923 204 F CB 1.401 40.407 39.000 0.009 0.000 1.230 204 F HN 0.225 nan 8.300 nan 0.000 0.450 205 Q N 3.196 123.091 119.800 0.158 0.000 2.256 205 Q HA 0.624 4.964 4.340 -0.000 0.000 0.257 205 Q C -1.187 174.884 176.000 0.119 0.000 0.936 205 Q CA -0.514 55.325 55.803 0.061 0.000 0.903 205 Q CB 2.196 30.952 28.738 0.030 0.000 1.263 205 Q HN 0.577 nan 8.270 nan 0.000 0.440 206 I N 2.307 122.923 120.570 0.077 0.000 2.411 206 I HA 0.801 4.971 4.170 -0.000 0.000 0.284 206 I C 0.247 176.367 176.117 0.006 0.000 1.012 206 I CA -0.050 61.294 61.300 0.072 0.000 1.119 206 I CB 0.793 38.859 38.000 0.111 0.000 1.261 206 I HN 0.702 nan 8.210 nan 0.000 0.448 207 G N 7.644 116.428 108.800 -0.028 0.000 2.313 207 G HA2 0.438 4.398 3.960 -0.000 0.000 0.296 207 G HA3 0.438 4.398 3.960 -0.000 0.000 0.296 207 G C -3.530 171.295 174.900 -0.125 0.000 1.356 207 G CA -0.577 44.476 45.100 -0.078 0.000 0.833 207 G HN 0.210 nan 8.290 nan 0.000 0.552 208 P HA 0.579 nan 4.420 nan 0.000 0.288 208 P C -0.726 176.377 177.300 -0.328 0.000 1.267 208 P CA -0.367 62.598 63.100 -0.225 0.000 0.815 208 P CB 1.408 32.935 31.700 -0.288 0.000 0.989 209 C N 2.257 121.456 119.300 -0.167 0.000 2.369 209 C HA 0.356 4.816 4.460 -0.000 0.000 0.322 209 C C 0.465 175.458 174.990 0.005 0.000 1.258 209 C CA -0.481 58.435 59.018 -0.169 0.000 1.487 209 C CB 0.344 28.021 27.740 -0.104 0.000 2.165 209 C HN 0.597 nan 8.230 nan 0.000 0.483 210 E N 1.938 122.101 120.200 -0.062 0.000 2.360 210 E HA 0.438 4.788 4.350 -0.000 0.000 0.269 210 E C 1.108 177.886 176.600 0.297 0.000 1.022 210 E CA 1.157 57.684 56.400 0.211 0.000 0.887 210 E CB 0.537 30.371 29.700 0.223 0.000 0.990 210 E HN 0.998 nan 8.360 nan 0.000 0.426 211 G N 4.053 113.123 108.800 0.449 0.000 2.614 211 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.303 211 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.303 211 G C 0.763 175.859 174.900 0.328 0.000 1.270 211 G CA 0.234 45.581 45.100 0.411 0.000 0.988 211 G HN 0.688 nan 8.290 nan 0.000 0.551 212 I N 2.119 122.840 120.570 0.251 0.000 2.567 212 I HA -0.048 4.122 4.170 -0.000 0.000 0.257 212 I C 2.936 179.241 176.117 0.314 0.000 1.184 212 I CA 2.451 63.911 61.300 0.266 0.000 1.451 212 I CB -0.339 37.777 38.000 0.194 0.000 1.089 212 I HN 0.848 nan 8.210 nan 0.000 0.441 213 S N -0.660 115.190 115.700 0.249 0.000 2.547 213 S HA -0.181 4.289 4.470 -0.000 0.000 0.235 213 S C 1.856 176.582 174.600 0.209 0.000 0.980 213 S CA 0.889 59.245 58.200 0.260 0.000 0.941 213 S CB -0.613 62.680 63.200 0.155 0.000 0.763 213 S HN 0.484 nan 8.310 nan 0.000 0.532 214 M N 2.748 122.440 119.600 0.154 0.000 2.098 214 M HA 0.232 4.711 4.480 -0.000 0.000 0.262 214 M C 2.131 178.418 176.300 -0.021 0.000 1.072 214 M CA 1.956 57.288 55.300 0.055 0.000 1.133 214 M CB -1.356 31.242 32.600 -0.004 0.000 1.344 214 M HN 0.293 nan 8.290 nan 0.000 0.414 215 G N -0.294 108.443 108.800 -0.104 0.000 2.418 215 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 215 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 215 G C 1.246 176.086 174.900 -0.099 0.000 1.158 215 G CA 1.184 45.975 45.100 -0.515 0.000 0.771 215 G HN 0.491 nan 8.290 nan 0.000 0.545 216 D N -0.050 120.556 120.400 0.343 0.000 2.104 216 D HA -0.090 4.549 4.640 -0.000 0.000 0.194 216 D C 2.098 178.628 176.300 0.383 0.000 0.994 216 D CA 0.918 55.209 54.000 0.485 0.000 0.830 216 D CB -0.415 40.694 40.800 0.515 0.000 0.959 216 D HN 0.442 nan 8.370 nan 0.000 0.452 217 H N -0.489 118.701 119.070 0.199 0.000 2.363 217 H HA -0.040 4.516 4.556 -0.000 0.000 0.301 217 H C 2.183 177.510 175.328 -0.000 0.000 1.074 217 H CA 0.402 56.517 56.048 0.111 0.000 1.354 217 H CB 0.057 29.886 29.762 0.112 0.000 1.397 217 H HN 0.048 nan 8.280 nan 0.000 0.516 218 L N 0.306 121.571 121.223 0.069 0.000 2.017 218 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 218 L C 2.088 178.923 176.870 -0.059 0.000 1.073 218 L CA 1.586 56.380 54.840 -0.077 0.000 0.745 218 L CB -0.798 41.069 42.059 -0.320 0.000 0.894 218 L HN 0.252 nan 8.230 nan 0.000 0.432 219 W N -1.140 120.121 121.300 -0.064 0.000 2.355 219 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 219 W C 2.484 179.037 176.519 0.056 0.000 1.206 219 W CA 1.370 58.711 57.345 -0.006 0.000 1.284 219 W CB -0.388 29.072 29.460 -0.000 0.000 1.145 219 W HN -0.063 nan 8.180 nan 0.000 0.502 220 V N 0.563 120.615 119.914 0.229 0.000 2.343 220 V HA -0.332 3.787 4.120 -0.000 0.000 0.247 220 V C 2.314 178.438 176.094 0.049 0.000 1.051 220 V CA 1.895 64.230 62.300 0.058 0.000 1.036 220 V CB -1.691 29.925 31.823 -0.346 0.000 0.654 220 V HN 0.271 nan 8.190 nan 0.000 0.451 221 A N 0.065 122.862 122.820 -0.038 0.000 1.917 221 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 221 A C 2.408 180.062 177.584 0.117 0.000 1.182 221 A CA 2.168 54.177 52.037 -0.047 0.000 0.633 221 A CB -0.520 18.459 19.000 -0.035 0.000 0.819 221 A HN 0.526 nan 8.150 nan 0.000 0.448 222 R N -2.278 118.334 120.500 0.187 0.000 2.075 222 R HA -0.060 4.279 4.340 -0.000 0.000 0.232 222 R C 2.016 178.467 176.300 0.253 0.000 1.126 222 R CA 1.427 57.662 56.100 0.225 0.000 0.963 222 R CB -0.454 30.013 30.300 0.279 0.000 0.858 222 R HN 0.594 nan 8.270 nan 0.000 0.435 223 F N 1.575 121.665 119.950 0.233 0.000 2.069 223 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 223 F C 1.987 177.892 175.800 0.175 0.000 1.113 223 F CA 1.483 59.613 58.000 0.217 0.000 1.214 223 F CB -0.226 38.872 39.000 0.162 0.000 0.978 223 F HN -0.120 nan 8.300 nan 0.000 0.474 224 I N -0.255 120.461 120.570 0.243 0.000 2.264 224 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 224 I C 2.315 178.552 176.117 0.199 0.000 1.111 224 I CA 1.092 62.556 61.300 0.274 0.000 1.382 224 I CB -0.539 37.506 38.000 0.075 0.000 1.060 224 I HN 0.282 nan 8.210 nan 0.000 0.418 225 L N 0.345 121.620 121.223 0.088 0.000 2.005 225 L HA -0.230 4.109 4.340 -0.000 0.000 0.207 225 L C 2.668 179.396 176.870 -0.236 0.000 1.072 225 L CA 2.021 56.766 54.840 -0.158 0.000 0.744 225 L CB -0.931 40.805 42.059 -0.538 0.000 0.895 225 L HN 0.221 nan 8.230 nan 0.000 0.433 226 H N -0.450 118.507 119.070 -0.188 0.000 2.352 226 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 226 H C 2.414 177.543 175.328 -0.332 0.000 1.097 226 H CA 1.377 57.261 56.048 -0.272 0.000 1.311 226 H CB -0.091 29.499 29.762 -0.287 0.000 1.377 226 H HN 0.232 nan 8.280 nan 0.000 0.504 227 R N 0.682 120.961 120.500 -0.369 0.000 2.073 227 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 227 R C 2.547 178.685 176.300 -0.269 0.000 1.134 227 R CA 0.634 56.395 56.100 -0.565 0.000 0.952 227 R CB -0.839 28.746 30.300 -1.192 0.000 0.850 227 R HN 0.169 nan 8.270 nan 0.000 0.433 228 V N 0.082 120.002 119.914 0.010 0.000 2.295 228 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 228 V C 2.564 178.762 176.094 0.174 0.000 1.049 228 V CA 1.731 64.146 62.300 0.191 0.000 1.024 228 V CB -0.516 31.461 31.823 0.256 0.000 0.648 228 V HN 0.345 nan 8.190 nan 0.000 0.447 229 C N -0.352 118.970 119.300 0.038 0.000 2.411 229 C HA -0.181 4.279 4.460 -0.000 0.000 0.279 229 C C 2.717 177.718 174.990 0.018 0.000 1.288 229 C CA 1.370 60.395 59.018 0.011 0.000 1.764 229 C CB -0.988 26.692 27.740 -0.100 0.000 1.974 229 C HN 0.688 nan 8.230 nan 0.000 0.498 230 E N 0.894 121.060 120.200 -0.057 0.000 2.077 230 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 230 E C 1.484 178.033 176.600 -0.085 0.000 0.989 230 E CA 1.412 57.755 56.400 -0.096 0.000 0.800 230 E CB -0.153 29.445 29.700 -0.170 0.000 0.746 230 E HN 0.525 nan 8.360 nan 0.000 0.452 231 D N -0.298 120.043 120.400 -0.099 0.000 2.158 231 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 231 D C 1.304 177.459 176.300 -0.241 0.000 0.995 231 D CA 1.038 54.923 54.000 -0.193 0.000 0.846 231 D CB -0.214 40.424 40.800 -0.269 0.000 0.941 231 D HN 0.257 nan 8.370 nan 0.000 0.456 232 F N -0.543 119.346 119.950 -0.101 0.000 2.765 232 F HA 0.246 4.773 4.527 -0.000 0.000 0.302 232 F C 1.776 177.510 175.800 -0.109 0.000 1.111 232 F CA 0.337 58.272 58.000 -0.108 0.000 1.359 232 F CB 0.382 39.285 39.000 -0.162 0.000 1.097 232 F HN -0.022 nan 8.300 nan 0.000 0.577 233 G N 1.207 110.031 108.800 0.039 0.000 2.176 233 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.252 233 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.252 233 G C 0.007 174.897 174.900 -0.016 0.000 1.024 233 G CA 0.280 45.382 45.100 0.004 0.000 0.755 233 G HN 0.493 nan 8.290 nan 0.000 0.507 234 V N -2.980 116.900 119.914 -0.056 0.000 3.158 234 V HA 0.921 5.041 4.120 -0.000 0.000 0.315 234 V C 0.335 176.369 176.094 -0.101 0.000 1.148 234 V CA -1.914 60.316 62.300 -0.117 0.000 1.042 234 V CB 2.122 33.758 31.823 -0.312 0.000 1.101 234 V HN 0.287 nan 8.190 nan 0.000 0.448 235 I N 1.357 121.866 120.570 -0.102 0.000 2.530 235 I HA 0.782 4.951 4.170 -0.000 0.000 0.297 235 I C 0.278 176.337 176.117 -0.096 0.000 1.011 235 I CA -0.643 60.602 61.300 -0.092 0.000 1.107 235 I CB 1.908 39.854 38.000 -0.091 0.000 1.285 235 I HN 0.974 nan 8.210 nan 0.000 0.436 236 A N 3.689 126.448 122.820 -0.101 0.000 2.288 236 A HA 0.703 5.023 4.320 -0.000 0.000 0.320 236 A C -0.302 177.127 177.584 -0.257 0.000 1.217 236 A CA -0.421 51.525 52.037 -0.152 0.000 0.840 236 A CB 1.102 19.904 19.000 -0.329 0.000 1.179 236 A HN 0.613 nan 8.150 nan 0.000 0.504 237 T N 1.408 115.843 114.554 -0.198 0.000 2.823 237 T HA 0.574 4.924 4.350 -0.000 0.000 0.279 237 T C -0.578 174.034 174.700 -0.147 0.000 0.998 237 T CA -0.295 61.673 62.100 -0.220 0.000 0.994 237 T CB 0.064 68.874 68.868 -0.097 0.000 0.960 237 T HN 0.346 nan 8.240 nan 0.000 0.448 238 F N 1.895 121.880 119.950 0.059 0.000 2.639 238 F HA 0.332 4.859 4.527 -0.000 0.000 0.300 238 F C 0.945 176.752 175.800 0.011 0.000 1.109 238 F CA -1.423 56.591 58.000 0.024 0.000 1.335 238 F CB -0.602 38.395 39.000 -0.005 0.000 1.014 238 F HN 0.555 nan 8.300 nan 0.000 0.537 239 D N 2.586 123.064 120.400 0.131 0.000 2.455 239 D HA 0.014 4.654 4.640 -0.000 0.000 0.241 239 D C -1.357 174.993 176.300 0.083 0.000 1.138 239 D CA -1.100 52.952 54.000 0.086 0.000 0.877 239 D CB 1.195 42.018 40.800 0.038 0.000 1.187 239 D HN -0.049 nan 8.370 nan 0.000 0.451 240 P HA -0.032 nan 4.420 nan 0.000 0.233 240 P C -0.140 177.201 177.300 0.068 0.000 1.167 240 P CA 0.730 63.872 63.100 0.070 0.000 0.770 240 P CB 0.300 32.042 31.700 0.071 0.000 0.837 241 K N 0.447 120.884 120.400 0.061 0.000 3.157 241 K HA 0.248 4.568 4.320 -0.000 0.000 0.173 241 K C -1.977 174.649 176.600 0.043 0.000 1.127 241 K CA -1.668 54.655 56.287 0.061 0.000 0.849 241 K CB 0.437 32.982 32.500 0.076 0.000 1.038 241 K HN -0.170 nan 8.250 nan 0.000 0.603 242 P HA -0.071 nan 4.420 nan 0.000 0.218 242 P C 0.051 177.321 177.300 -0.049 0.000 1.149 242 P CA 0.743 63.823 63.100 -0.034 0.000 0.817 242 P CB 0.348 31.999 31.700 -0.082 0.000 0.785 243 I N 1.992 122.550 120.570 -0.019 0.000 2.382 243 I HA 0.314 4.483 4.170 -0.000 0.000 0.286 243 I C -2.429 173.797 176.117 0.181 0.000 1.002 243 I CA -3.377 57.946 61.300 0.037 0.000 1.135 243 I CB 1.188 39.136 38.000 -0.085 0.000 1.288 243 I HN -0.131 nan 8.210 nan 0.000 0.448 244 P HA 0.454 nan 4.420 nan 0.000 0.274 244 P C 0.315 177.776 177.300 0.269 0.000 1.231 244 P CA 0.514 63.726 63.100 0.187 0.000 0.790 244 P CB 1.609 33.395 31.700 0.143 0.000 0.951 245 G N 1.751 110.654 108.800 0.171 0.000 2.418 245 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.206 245 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.206 245 G C -0.189 174.699 174.900 -0.020 0.000 1.202 245 G CA -0.285 44.880 45.100 0.108 0.000 1.061 245 G HN 0.630 nan 8.290 nan 0.000 0.563 246 N N 1.275 119.842 118.700 -0.221 0.000 3.115 246 N HA 0.346 5.086 4.740 -0.000 0.000 0.305 246 N C -1.081 173.914 175.510 -0.858 0.000 1.305 246 N CA 0.122 52.932 53.050 -0.400 0.000 1.154 246 N CB -0.686 37.535 38.487 -0.443 0.000 1.454 246 N HN 0.430 nan 8.380 nan 0.000 0.551 247 W N -0.108 121.025 121.300 -0.278 0.000 3.032 247 W HA 0.392 5.052 4.660 -0.000 0.000 0.335 247 W C -0.087 176.230 176.519 -0.336 0.000 1.154 247 W CA -1.074 56.181 57.345 -0.150 0.000 1.204 247 W CB 0.694 30.198 29.460 0.073 0.000 1.416 247 W HN -0.092 nan 8.180 nan 0.000 0.521 248 N N 0.699 119.465 118.700 0.112 0.000 2.479 248 N HA 0.390 5.130 4.740 -0.000 0.000 0.257 248 N C 0.439 175.996 175.510 0.078 0.000 1.232 248 N CA 0.426 53.513 53.050 0.062 0.000 0.920 248 N CB 0.686 39.261 38.487 0.146 0.000 1.105 248 N HN 0.604 nan 8.380 nan 0.000 0.444 249 G N -0.666 108.178 108.800 0.074 0.000 2.543 249 G HA2 0.616 4.575 3.960 -0.000 0.000 0.290 249 G HA3 0.616 4.575 3.960 -0.000 0.000 0.290 249 G C -1.130 173.813 174.900 0.071 0.000 1.310 249 G CA -0.459 44.688 45.100 0.078 0.000 1.025 249 G HN 0.631 nan 8.290 nan 0.000 0.502 250 A N -0.803 122.051 122.820 0.058 0.000 2.304 250 A HA 0.809 5.128 4.320 -0.000 0.000 0.314 250 A C 0.345 177.936 177.584 0.013 0.000 1.187 250 A CA 0.097 52.151 52.037 0.028 0.000 0.810 250 A CB 1.196 20.224 19.000 0.047 0.000 1.183 250 A HN 1.314 nan 8.150 nan 0.000 0.487 251 G N -0.836 107.939 108.800 -0.041 0.000 2.667 251 G HA2 0.487 4.447 3.960 -0.000 0.000 0.310 251 G HA3 0.487 4.447 3.960 -0.000 0.000 0.310 251 G C -0.609 174.172 174.900 -0.199 0.000 1.259 251 G CA -0.207 44.860 45.100 -0.055 0.000 1.019 251 G HN 1.257 nan 8.290 nan 0.000 0.496 252 C N 1.096 120.292 119.300 -0.173 0.000 3.465 252 C HA 0.443 4.903 4.460 -0.000 0.000 0.193 252 C C 0.197 175.097 174.990 -0.151 0.000 1.515 252 C CA -0.798 58.063 59.018 -0.261 0.000 1.340 252 C CB -2.193 25.361 27.740 -0.310 0.000 1.928 252 C HN 0.760 nan 8.230 nan 0.000 0.510 253 H N 1.707 120.706 119.070 -0.117 0.000 3.157 253 H HA 0.073 4.629 4.556 -0.000 0.000 0.299 253 H C 0.550 175.833 175.328 -0.076 0.000 0.961 253 H CA 0.543 56.550 56.048 -0.068 0.000 1.428 253 H CB 0.595 30.352 29.762 -0.009 0.000 1.459 253 H HN 0.432 nan 8.280 nan 0.000 0.566 254 T N 5.351 119.933 114.554 0.048 0.000 2.781 254 T HA 0.113 4.463 4.350 -0.000 0.000 0.305 254 T C 0.350 175.107 174.700 0.094 0.000 1.001 254 T CA -0.918 61.199 62.100 0.027 0.000 0.950 254 T CB 0.146 68.984 68.868 -0.049 0.000 0.955 254 T HN 0.564 nan 8.240 nan 0.000 0.471 255 N N 2.521 121.281 118.700 0.100 0.000 2.515 255 N HA 0.570 5.309 4.740 -0.000 0.000 0.279 255 N C -1.048 174.519 175.510 0.096 0.000 1.164 255 N CA -0.282 52.820 53.050 0.087 0.000 0.982 255 N CB 1.453 39.945 38.487 0.008 0.000 1.170 255 N HN 0.477 nan 8.380 nan 0.000 0.474 256 F N 0.471 120.268 119.950 -0.255 0.000 2.635 256 F HA 0.388 4.915 4.527 -0.000 0.000 0.314 256 F C -1.297 174.322 175.800 -0.302 0.000 1.119 256 F CA -0.677 57.099 58.000 -0.374 0.000 1.000 256 F CB 1.115 39.844 39.000 -0.452 0.000 1.278 256 F HN 0.504 nan 8.300 nan 0.000 0.446 257 S N 2.368 117.464 115.700 -1.007 0.000 2.550 257 S HA 0.809 5.279 4.470 -0.000 0.000 0.270 257 S C -0.784 173.265 174.600 -0.920 0.000 1.145 257 S CA -0.223 57.464 58.200 -0.855 0.000 0.852 257 S CB 1.645 64.650 63.200 -0.325 0.000 1.119 257 S HN 1.053 nan 8.310 nan 0.000 0.465 258 T N -1.161 113.002 114.554 -0.651 0.000 2.889 258 T HA 0.516 4.865 4.350 -0.000 0.000 0.278 258 T C 0.928 175.388 174.700 -0.401 0.000 0.995 258 T CA -0.803 61.035 62.100 -0.437 0.000 0.966 258 T CB 1.299 70.004 68.868 -0.271 0.000 1.237 258 T HN 0.733 nan 8.240 nan 0.000 0.591 259 K N -0.184 120.028 120.400 -0.314 0.000 2.097 259 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 259 K C 2.417 178.880 176.600 -0.228 0.000 1.050 259 K CA 1.158 57.272 56.287 -0.287 0.000 0.938 259 K CB -0.838 31.574 32.500 -0.148 0.000 0.718 259 K HN 0.673 nan 8.250 nan 0.000 0.442 260 A N 1.325 124.001 122.820 -0.241 0.000 1.908 260 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 260 A C 2.109 179.648 177.584 -0.075 0.000 1.181 260 A CA 1.841 53.721 52.037 -0.263 0.000 0.627 260 A CB -0.476 18.124 19.000 -0.666 0.000 0.818 260 A HN 0.345 nan 8.150 nan 0.000 0.445 261 M N -1.284 118.262 119.600 -0.091 0.000 2.229 261 M HA -0.100 4.379 4.480 -0.000 0.000 0.264 261 M C 2.260 178.537 176.300 -0.039 0.000 1.063 261 M CA 1.248 56.547 55.300 -0.002 0.000 1.114 261 M CB -0.243 32.324 32.600 -0.055 0.000 1.387 261 M HN 0.335 nan 8.290 nan 0.000 0.420 262 R N 0.085 120.505 120.500 -0.134 0.000 2.119 262 R HA 0.052 4.392 4.340 -0.000 0.000 0.222 262 R C 0.601 176.855 176.300 -0.076 0.000 1.088 262 R CA 0.433 56.455 56.100 -0.131 0.000 0.984 262 R CB -0.109 30.016 30.300 -0.291 0.000 0.884 262 R HN 0.459 nan 8.270 nan 0.000 0.447 263 E N 1.167 121.326 120.200 -0.067 0.000 2.416 263 E HA -0.032 4.318 4.350 -0.000 0.000 0.254 263 E C -0.178 176.427 176.600 0.009 0.000 1.241 263 E CA -0.207 56.177 56.400 -0.026 0.000 0.969 263 E CB 0.459 30.146 29.700 -0.022 0.000 0.999 263 E HN -0.016 nan 8.360 nan 0.000 0.481 264 E N 1.397 121.605 120.200 0.012 0.000 2.529 264 E HA -0.119 4.231 4.350 -0.000 0.000 0.259 264 E C -0.387 176.229 176.600 0.026 0.000 0.966 264 E CA 0.504 56.913 56.400 0.015 0.000 0.937 264 E CB 0.004 29.711 29.700 0.011 0.000 0.923 264 E HN 0.526 nan 8.360 nan 0.000 0.468 265 N N 1.163 119.868 118.700 0.009 0.000 2.735 265 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 265 N C 0.949 176.461 175.510 0.003 0.000 1.083 265 N CA 0.285 53.329 53.050 -0.010 0.000 0.703 265 N CB -0.692 37.778 38.487 -0.028 0.000 1.005 265 N HN 0.674 nan 8.380 nan 0.000 0.550 266 G N -0.170 108.658 108.800 0.047 0.000 2.534 266 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 266 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 266 G C 1.357 176.293 174.900 0.060 0.000 1.128 266 G CA 0.473 45.647 45.100 0.122 0.000 0.784 266 G HN 0.301 nan 8.290 nan 0.000 0.542 267 L N 1.026 122.244 121.223 -0.008 0.000 2.137 267 L HA -0.120 4.220 4.340 -0.000 0.000 0.213 267 L C 2.649 179.464 176.870 -0.091 0.000 1.085 267 L CA 2.277 57.094 54.840 -0.037 0.000 0.760 267 L CB -0.450 41.579 42.059 -0.049 0.000 0.893 267 L HN 0.291 nan 8.230 nan 0.000 0.434 268 K N -1.490 118.798 120.400 -0.187 0.000 2.034 268 K HA -0.265 4.055 4.320 -0.000 0.000 0.214 268 K C 2.055 178.437 176.600 -0.363 0.000 1.051 268 K CA 2.407 58.478 56.287 -0.359 0.000 0.931 268 K CB -0.382 31.747 32.500 -0.619 0.000 0.715 268 K HN 0.410 nan 8.250 nan 0.000 0.446 269 Y N 0.498 120.784 120.300 -0.023 0.000 2.420 269 Y HA 0.031 4.581 4.550 -0.000 0.000 0.292 269 Y C 2.016 177.912 175.900 -0.007 0.000 1.119 269 Y CA 0.420 58.512 58.100 -0.015 0.000 1.229 269 Y CB -0.129 38.321 38.460 -0.016 0.000 1.026 269 Y HN 0.028 nan 8.280 nan 0.000 0.554 270 I N 0.268 120.904 120.570 0.111 0.000 2.127 270 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 270 I C 2.082 178.133 176.117 -0.110 0.000 1.075 270 I CA 1.766 63.096 61.300 0.050 0.000 1.334 270 I CB -0.333 37.711 38.000 0.074 0.000 1.040 270 I HN 0.261 nan 8.210 nan 0.000 0.405 271 E N 0.510 120.657 120.200 -0.089 0.000 2.077 271 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 271 E C 2.097 178.644 176.600 -0.089 0.000 0.989 271 E CA 1.088 57.423 56.400 -0.108 0.000 0.800 271 E CB -0.029 29.616 29.700 -0.092 0.000 0.746 271 E HN 0.462 nan 8.360 nan 0.000 0.452 272 E N 0.211 120.382 120.200 -0.048 0.000 2.118 272 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 272 E C 1.973 178.574 176.600 0.001 0.000 0.992 272 E CA 0.955 57.350 56.400 -0.008 0.000 0.804 272 E CB -0.064 29.671 29.700 0.057 0.000 0.741 272 E HN 0.241 nan 8.360 nan 0.000 0.458 273 A N 0.800 123.624 122.820 0.007 0.000 1.929 273 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 273 A C 2.100 179.622 177.584 -0.104 0.000 1.176 273 A CA 0.704 52.763 52.037 0.037 0.000 0.628 273 A CB -0.368 18.755 19.000 0.205 0.000 0.816 273 A HN 0.129 nan 8.150 nan 0.000 0.444 274 I N -0.334 120.069 120.570 -0.278 0.000 2.361 274 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 274 I C 2.472 178.527 176.117 -0.103 0.000 1.133 274 I CA 1.680 62.850 61.300 -0.217 0.000 1.413 274 I CB -0.177 37.678 38.000 -0.242 0.000 1.073 274 I HN 0.429 nan 8.210 nan 0.000 0.424 275 E N 1.775 121.908 120.200 -0.111 0.000 2.072 275 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 275 E C 1.995 178.502 176.600 -0.154 0.000 0.985 275 E CA 1.574 57.899 56.400 -0.125 0.000 0.801 275 E CB -0.036 29.615 29.700 -0.082 0.000 0.750 275 E HN 0.296 nan 8.360 nan 0.000 0.452 276 K N -0.271 120.070 120.400 -0.098 0.000 2.288 276 K HA 0.006 4.326 4.320 -0.000 0.000 0.201 276 K C 2.039 178.558 176.600 -0.136 0.000 1.048 276 K CA 0.895 57.133 56.287 -0.081 0.000 0.956 276 K CB -0.001 32.496 32.500 -0.004 0.000 0.746 276 K HN 0.195 nan 8.250 nan 0.000 0.461 277 L N 0.672 121.790 121.223 -0.175 0.000 2.131 277 L HA -0.112 4.227 4.340 -0.000 0.000 0.206 277 L C 2.448 178.943 176.870 -0.625 0.000 1.087 277 L CA 0.887 55.579 54.840 -0.247 0.000 0.767 277 L CB -0.464 41.598 42.059 0.006 0.000 0.917 277 L HN 0.204 nan 8.230 nan 0.000 0.441 278 S N 0.021 115.085 115.700 -1.060 0.000 2.420 278 S HA -0.218 4.251 4.470 -0.000 0.000 0.237 278 S C 1.671 175.878 174.600 -0.655 0.000 1.023 278 S CA 1.107 58.376 58.200 -1.552 0.000 0.991 278 S CB -0.351 62.283 63.200 -0.943 0.000 0.792 278 S HN 0.437 nan 8.310 nan 0.000 0.488 279 K N 0.240 120.418 120.400 -0.369 0.000 2.387 279 K HA 0.289 4.609 4.320 -0.000 0.000 0.198 279 K C 0.781 177.321 176.600 -0.099 0.000 1.022 279 K CA -0.013 56.164 56.287 -0.183 0.000 1.128 279 K CB 0.268 32.687 32.500 -0.134 0.000 0.853 279 K HN 0.209 nan 8.250 nan 0.000 0.523 280 R N -0.233 120.213 120.500 -0.091 0.000 2.617 280 R HA 0.066 4.406 4.340 -0.000 0.000 0.432 280 R C 0.552 176.944 176.300 0.154 0.000 1.018 280 R CA -0.022 56.107 56.100 0.049 0.000 1.077 280 R CB 0.075 30.409 30.300 0.057 0.000 1.394 280 R HN 0.143 nan 8.270 nan 0.000 0.608 281 H N 0.813 119.899 119.070 0.027 0.000 2.267 281 H HA -0.120 4.436 4.556 -0.000 0.000 0.297 281 H C 1.658 177.065 175.328 0.132 0.000 1.080 281 H CA 2.055 58.177 56.048 0.123 0.000 1.278 281 H CB 0.568 30.435 29.762 0.176 0.000 1.365 281 H HN 0.103 nan 8.280 nan 0.000 0.489 282 Q N -0.536 119.316 119.800 0.087 0.000 2.096 282 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 282 Q C 2.280 178.282 176.000 0.003 0.000 0.982 282 Q CA 1.801 57.607 55.803 0.006 0.000 0.850 282 Q CB -0.859 27.929 28.738 0.084 0.000 0.901 282 Q HN 0.653 nan 8.270 nan 0.000 0.422 283 Y N 0.956 121.243 120.300 -0.021 0.000 2.128 283 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 283 Y C 2.281 178.091 175.900 -0.149 0.000 1.154 283 Y CA 1.879 59.957 58.100 -0.037 0.000 1.149 283 Y CB -0.277 38.201 38.460 0.030 0.000 0.976 283 Y HN 0.281 nan 8.280 nan 0.000 0.505 284 H N -0.894 118.062 119.070 -0.191 0.000 2.357 284 H HA -0.150 4.406 4.556 -0.000 0.000 0.301 284 H C 2.243 177.029 175.328 -0.904 0.000 1.082 284 H CA 1.455 57.116 56.048 -0.644 0.000 1.342 284 H CB 0.105 29.506 29.762 -0.600 0.000 1.389 284 H HN 0.318 nan 8.280 nan 0.000 0.511 285 I N 1.149 121.448 120.570 -0.451 0.000 2.163 285 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 285 I C 2.404 178.410 176.117 -0.184 0.000 1.085 285 I CA 1.242 62.367 61.300 -0.291 0.000 1.347 285 I CB -0.805 37.040 38.000 -0.259 0.000 1.044 285 I HN 0.225 nan 8.210 nan 0.000 0.408 286 R N 0.510 120.885 120.500 -0.209 0.000 2.152 286 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 286 R C 2.114 178.299 176.300 -0.191 0.000 1.117 286 R CA 1.366 57.361 56.100 -0.174 0.000 0.981 286 R CB -0.284 29.901 30.300 -0.192 0.000 0.870 286 R HN 0.358 nan 8.270 nan 0.000 0.451 287 A N -0.323 122.314 122.820 -0.306 0.000 2.169 287 A HA -0.053 4.267 4.320 -0.000 0.000 0.212 287 A C 0.942 178.597 177.584 0.119 0.000 1.153 287 A CA 0.635 52.557 52.037 -0.193 0.000 0.756 287 A CB 0.007 18.786 19.000 -0.368 0.000 0.813 287 A HN 0.225 nan 8.150 nan 0.000 0.471 288 Y N 0.213 120.468 120.300 -0.075 0.000 2.458 288 Y HA 0.224 4.774 4.550 -0.000 0.000 0.256 288 Y C 0.004 175.890 175.900 -0.024 0.000 1.159 288 Y CA -0.718 57.360 58.100 -0.036 0.000 1.261 288 Y CB -0.053 38.407 38.460 0.000 0.000 1.119 288 Y HN 0.651 nan 8.280 nan 0.000 0.524 289 D N -2.711 117.766 120.400 0.129 0.000 2.570 289 D HA 0.337 4.977 4.640 -0.000 0.000 0.244 289 D C -2.761 173.581 176.300 0.069 0.000 1.178 289 D CA -2.139 51.909 54.000 0.081 0.000 0.881 289 D CB 1.918 42.764 40.800 0.077 0.000 1.453 289 D HN -0.321 nan 8.370 nan 0.000 0.447 290 P HA 0.161 nan 4.420 nan 0.000 0.253 290 P C -0.045 177.291 177.300 0.059 0.000 1.260 290 P CA 0.286 63.434 63.100 0.079 0.000 0.800 290 P CB 0.180 31.944 31.700 0.106 0.000 1.162 291 K N -0.499 119.931 120.400 0.050 0.000 2.564 291 K HA 0.338 4.658 4.320 -0.000 0.000 0.205 291 K C 0.748 177.365 176.600 0.027 0.000 1.053 291 K CA 0.071 56.382 56.287 0.040 0.000 1.072 291 K CB 0.030 32.556 32.500 0.043 0.000 0.822 291 K HN 0.023 nan 8.250 nan 0.000 0.497 292 G N 0.769 109.579 108.800 0.017 0.000 2.225 292 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 292 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 292 G C 0.685 175.583 174.900 -0.003 0.000 1.024 292 G CA 0.610 45.705 45.100 -0.008 0.000 0.784 292 G HN 0.591 nan 8.290 nan 0.000 0.507 293 G N -1.833 106.978 108.800 0.019 0.000 2.284 293 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.201 293 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.201 293 G C 1.222 176.148 174.900 0.043 0.000 0.998 293 G CA 0.543 45.659 45.100 0.027 0.000 0.651 293 G HN 1.044 nan 8.290 nan 0.000 0.489 294 L N 0.704 121.952 121.223 0.041 0.000 2.093 294 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 294 L C 2.473 179.375 176.870 0.054 0.000 1.085 294 L CA 1.661 56.529 54.840 0.046 0.000 0.755 294 L CB -0.329 41.754 42.059 0.040 0.000 0.904 294 L HN 0.102 nan 8.230 nan 0.000 0.435 295 D N -0.179 120.255 120.400 0.057 0.000 2.097 295 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 295 D C 1.945 178.288 176.300 0.071 0.000 0.984 295 D CA 0.959 54.996 54.000 0.062 0.000 0.826 295 D CB -0.287 40.551 40.800 0.064 0.000 0.973 295 D HN 0.152 nan 8.370 nan 0.000 0.460 296 N N 0.624 119.369 118.700 0.076 0.000 2.364 296 N HA -0.087 4.652 4.740 -0.000 0.000 0.183 296 N C 1.540 177.103 175.510 0.090 0.000 1.022 296 N CA 0.743 53.845 53.050 0.088 0.000 0.883 296 N CB -0.069 38.478 38.487 0.100 0.000 0.965 296 N HN 0.086 nan 8.380 nan 0.000 0.438 297 A N 0.854 123.722 122.820 0.080 0.000 2.024 297 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 297 A C 2.122 179.761 177.584 0.091 0.000 1.164 297 A CA 1.082 53.168 52.037 0.083 0.000 0.643 297 A CB -0.241 18.802 19.000 0.071 0.000 0.806 297 A HN 0.300 nan 8.150 nan 0.000 0.451 298 R N -1.630 118.923 120.500 0.088 0.000 2.276 298 R HA 0.110 4.450 4.340 -0.000 0.000 0.196 298 R C 2.178 178.544 176.300 0.110 0.000 0.961 298 R CA 0.957 57.113 56.100 0.094 0.000 1.024 298 R CB -0.004 30.345 30.300 0.080 0.000 0.940 298 R HN 0.592 nan 8.270 nan 0.000 0.480 299 R N 0.405 120.972 120.500 0.112 0.000 2.194 299 R HA 0.174 4.514 4.340 -0.000 0.000 0.194 299 R C 0.271 176.656 176.300 0.141 0.000 0.985 299 R CA 0.086 56.261 56.100 0.126 0.000 1.104 299 R CB 0.452 30.818 30.300 0.110 0.000 1.092 299 R HN 0.044 nan 8.270 nan 0.000 0.555 300 L N 3.212 124.510 121.223 0.125 0.000 2.384 300 L HA 0.152 4.492 4.340 -0.000 0.000 0.258 300 L C 0.676 177.611 176.870 0.108 0.000 1.266 300 L CA -0.161 54.747 54.840 0.114 0.000 1.162 300 L CB 1.065 43.194 42.059 0.116 0.000 1.375 300 L HN 0.400 nan 8.230 nan 0.000 0.420 301 T N -3.886 110.745 114.554 0.128 0.000 3.014 301 T HA 0.189 4.539 4.350 -0.000 0.000 0.250 301 T C 1.477 176.165 174.700 -0.020 0.000 1.060 301 T CA 0.484 62.674 62.100 0.149 0.000 1.040 301 T CB 0.777 69.844 68.868 0.331 0.000 0.971 301 T HN 0.615 nan 8.240 nan 0.000 0.497 302 G N 0.874 109.611 108.800 -0.105 0.000 2.217 302 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.246 302 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.246 302 G C -0.062 174.526 174.900 -0.519 0.000 0.990 302 G CA -0.057 44.837 45.100 -0.344 0.000 0.627 302 G HN 0.555 nan 8.290 nan 0.000 0.522 303 F N -1.070 118.873 119.950 -0.011 0.000 2.461 303 F HA 0.681 5.208 4.527 -0.000 0.000 0.337 303 F C 1.504 177.289 175.800 -0.025 0.000 1.079 303 F CA -0.220 57.713 58.000 -0.111 0.000 1.032 303 F CB 0.543 39.405 39.000 -0.229 0.000 1.327 303 F HN 0.219 nan 8.300 nan 0.000 0.491 304 H N -0.662 118.538 119.070 0.217 0.000 2.713 304 H HA -0.168 4.388 4.556 -0.000 0.000 0.311 304 H C -0.202 175.177 175.328 0.084 0.000 1.175 304 H CA 0.641 56.761 56.048 0.121 0.000 1.143 304 H CB -1.781 28.058 29.762 0.129 0.000 1.434 304 H HN 0.642 nan 8.280 nan 0.000 0.418 305 E N -1.921 118.337 120.200 0.097 0.000 2.637 305 E HA -0.226 4.124 4.350 -0.000 0.000 0.265 305 E C 0.287 176.918 176.600 0.052 0.000 1.073 305 E CA 0.890 57.319 56.400 0.049 0.000 0.778 305 E CB -1.339 28.393 29.700 0.053 0.000 1.362 305 E HN 0.734 nan 8.360 nan 0.000 0.413 306 T N -2.570 112.013 114.554 0.049 0.000 2.942 306 T HA 0.622 4.971 4.350 -0.000 0.000 0.289 306 T C 0.297 174.977 174.700 -0.033 0.000 1.044 306 T CA -0.251 61.870 62.100 0.036 0.000 1.023 306 T CB 2.085 71.008 68.868 0.093 0.000 1.123 306 T HN 0.184 nan 8.240 nan 0.000 0.512 307 S N 1.621 117.303 115.700 -0.030 0.000 2.646 307 S HA 0.365 4.835 4.470 -0.000 0.000 0.276 307 S C 0.110 174.695 174.600 -0.026 0.000 1.222 307 S CA -1.029 57.135 58.200 -0.061 0.000 1.014 307 S CB 0.438 63.595 63.200 -0.071 0.000 0.991 307 S HN 0.822 nan 8.310 nan 0.000 0.533 308 N N 0.869 119.535 118.700 -0.056 0.000 2.468 308 N HA 0.039 4.779 4.740 -0.000 0.000 0.265 308 N C 1.149 176.697 175.510 0.064 0.000 1.199 308 N CA -0.061 52.981 53.050 -0.013 0.000 0.928 308 N CB 0.383 38.840 38.487 -0.050 0.000 1.059 308 N HN 0.813 nan 8.380 nan 0.000 0.467 309 I N 3.889 124.526 120.570 0.112 0.000 2.181 309 I HA -0.379 3.791 4.170 -0.000 0.000 0.247 309 I C 1.333 177.632 176.117 0.303 0.000 1.081 309 I CA 1.388 62.802 61.300 0.190 0.000 1.340 309 I CB 0.049 38.130 38.000 0.135 0.000 1.036 309 I HN 0.559 nan 8.210 nan 0.000 0.417 310 N N 0.793 119.594 118.700 0.168 0.000 2.521 310 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 310 N C -0.575 174.947 175.510 0.020 0.000 1.146 310 N CA 0.703 53.836 53.050 0.138 0.000 0.893 310 N CB -0.041 38.492 38.487 0.077 0.000 0.975 310 N HN 0.415 nan 8.380 nan 0.000 0.451 311 D N -0.168 120.183 120.400 -0.081 0.000 2.787 311 D HA 0.167 4.807 4.640 -0.000 0.000 0.246 311 D C -0.989 175.107 176.300 -0.340 0.000 1.150 311 D CA -0.489 53.398 54.000 -0.187 0.000 0.864 311 D CB 1.400 42.140 40.800 -0.100 0.000 1.481 311 D HN -0.099 nan 8.370 nan 0.000 0.509 312 F N 2.088 121.763 119.950 -0.458 0.000 2.410 312 F HA 0.398 4.925 4.527 -0.000 0.000 0.348 312 F C 0.087 175.796 175.800 -0.152 0.000 1.106 312 F CA -0.034 57.770 58.000 -0.327 0.000 1.163 312 F CB 0.763 39.602 39.000 -0.268 0.000 1.129 312 F HN 0.246 nan 8.300 nan 0.000 0.516 313 S N 4.100 119.460 115.700 -0.568 0.000 2.537 313 S HA 0.898 5.368 4.470 -0.000 0.000 0.270 313 S C -1.153 173.235 174.600 -0.353 0.000 1.142 313 S CA -0.859 57.178 58.200 -0.271 0.000 0.870 313 S CB 1.353 64.447 63.200 -0.177 0.000 1.112 313 S HN 0.970 nan 8.310 nan 0.000 0.466 314 A N 0.741 123.491 122.820 -0.116 0.000 2.380 314 A HA 1.050 5.370 4.320 -0.000 0.000 0.315 314 A C 0.093 177.644 177.584 -0.055 0.000 1.101 314 A CA -0.544 51.448 52.037 -0.075 0.000 0.771 314 A CB 1.511 20.526 19.000 0.026 0.000 1.287 314 A HN 2.086 nan 8.150 nan 0.000 0.436 315 G N -0.295 108.475 108.800 -0.050 0.000 2.657 315 G HA2 0.517 4.477 3.960 -0.000 0.000 0.303 315 G HA3 0.517 4.477 3.960 -0.000 0.000 0.303 315 G C -1.204 173.676 174.900 -0.033 0.000 1.457 315 G CA -0.494 44.580 45.100 -0.043 0.000 0.982 315 G HN 1.015 nan 8.290 nan 0.000 0.583 316 V N 2.077 121.973 119.914 -0.030 0.000 2.493 316 V HA 0.320 4.440 4.120 -0.000 0.000 0.292 316 V C 1.589 177.667 176.094 -0.027 0.000 1.016 316 V CA 1.683 63.967 62.300 -0.027 0.000 1.097 316 V CB 0.458 32.264 31.823 -0.028 0.000 0.947 316 V HN 2.483 nan 8.190 nan 0.000 0.479 317 A N 4.561 127.368 122.820 -0.022 0.000 2.847 317 A HA -0.209 4.111 4.320 -0.000 0.000 0.263 317 A C 0.708 178.275 177.584 -0.029 0.000 1.391 317 A CA 1.147 53.173 52.037 -0.019 0.000 0.866 317 A CB -1.935 17.055 19.000 -0.017 0.000 1.057 317 A HN 0.850 nan 8.150 nan 0.000 0.673 318 N N -0.058 118.619 118.700 -0.038 0.000 2.527 318 N HA 0.376 5.115 4.740 -0.000 0.000 0.236 318 N C 0.877 176.349 175.510 -0.064 0.000 0.999 318 N CA -0.527 52.492 53.050 -0.052 0.000 0.935 318 N CB 0.406 38.858 38.487 -0.058 0.000 1.132 318 N HN 0.467 nan 8.380 nan 0.000 0.511 319 R N 1.131 121.594 120.500 -0.062 0.000 2.323 319 R HA 0.110 4.450 4.340 -0.000 0.000 0.198 319 R C 0.727 176.981 176.300 -0.076 0.000 0.988 319 R CA 0.366 56.424 56.100 -0.070 0.000 1.041 319 R CB 0.324 30.595 30.300 -0.049 0.000 0.926 319 R HN 0.378 nan 8.270 nan 0.000 0.476 320 S N 0.271 115.921 115.700 -0.083 0.000 2.524 320 S HA 0.176 4.646 4.470 -0.000 0.000 0.216 320 S C 0.635 175.167 174.600 -0.113 0.000 0.987 320 S CA -0.185 57.956 58.200 -0.098 0.000 0.909 320 S CB 0.640 63.775 63.200 -0.108 0.000 0.781 320 S HN 0.336 nan 8.310 nan 0.000 0.521 321 A N 0.981 123.732 122.820 -0.115 0.000 2.322 321 A HA 0.543 4.863 4.320 -0.000 0.000 0.269 321 A C 1.334 178.817 177.584 -0.167 0.000 1.094 321 A CA -0.366 51.583 52.037 -0.147 0.000 0.807 321 A CB 0.274 19.196 19.000 -0.130 0.000 1.047 321 A HN 0.192 nan 8.150 nan 0.000 0.487 322 S N 0.006 115.551 115.700 -0.257 0.000 2.359 322 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 322 S C 0.708 175.196 174.600 -0.187 0.000 1.035 322 S CA 1.076 59.115 58.200 -0.269 0.000 1.018 322 S CB -0.259 62.595 63.200 -0.577 0.000 0.876 322 S HN 0.563 nan 8.310 nan 0.000 0.448 323 I N 1.004 121.442 120.570 -0.220 0.000 2.474 323 I HA 0.448 4.618 4.170 -0.000 0.000 0.294 323 I C -0.012 176.094 176.117 -0.019 0.000 1.005 323 I CA -0.658 60.627 61.300 -0.026 0.000 1.113 323 I CB 1.612 39.635 38.000 0.037 0.000 1.289 323 I HN 0.090 nan 8.210 nan 0.000 0.436 324 R N 6.244 126.769 120.500 0.042 0.000 2.494 324 R HA 0.684 5.024 4.340 -0.000 0.000 0.305 324 R C -1.423 174.922 176.300 0.076 0.000 0.959 324 R CA -0.493 55.620 56.100 0.021 0.000 0.864 324 R CB 1.371 31.662 30.300 -0.015 0.000 1.159 324 R HN 0.591 nan 8.270 nan 0.000 0.446 325 I N 6.990 127.581 120.570 0.034 0.000 2.291 325 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 325 I C -1.965 174.136 176.117 -0.026 0.000 1.050 325 I CA -2.562 58.748 61.300 0.017 0.000 1.245 325 I CB 1.599 39.597 38.000 -0.003 0.000 1.405 325 I HN 0.468 nan 8.210 nan 0.000 0.478 326 P HA 0.046 nan 4.420 nan 0.000 0.266 326 P C 0.686 177.950 177.300 -0.059 0.000 1.195 326 P CA -0.152 62.916 63.100 -0.052 0.000 0.768 326 P CB 0.662 32.312 31.700 -0.083 0.000 0.838 327 R N 1.974 122.458 120.500 -0.028 0.000 2.159 327 R HA -0.238 4.102 4.340 -0.000 0.000 0.249 327 R C 1.742 178.023 176.300 -0.031 0.000 1.136 327 R CA 2.681 58.767 56.100 -0.023 0.000 0.951 327 R CB -1.048 29.248 30.300 -0.007 0.000 0.876 327 R HN 0.434 nan 8.270 nan 0.000 0.440 328 T N -0.021 114.516 114.554 -0.027 0.000 2.620 328 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 328 T C 1.722 176.387 174.700 -0.059 0.000 1.044 328 T CA 1.893 63.977 62.100 -0.027 0.000 1.161 328 T CB -0.221 68.643 68.868 -0.006 0.000 0.862 328 T HN 0.113 nan 8.240 nan 0.000 0.438 329 V N 0.800 120.641 119.914 -0.123 0.000 2.515 329 V HA -0.047 4.073 4.120 -0.000 0.000 0.250 329 V C 2.700 178.744 176.094 -0.082 0.000 1.058 329 V CA 1.777 63.989 62.300 -0.146 0.000 1.064 329 V CB -1.177 30.478 31.823 -0.280 0.000 0.675 329 V HN 0.608 nan 8.190 nan 0.000 0.461 330 G N -0.990 107.771 108.800 -0.066 0.000 2.414 330 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 330 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 330 G C 1.449 176.328 174.900 -0.035 0.000 1.188 330 G CA 0.372 45.444 45.100 -0.045 0.000 0.783 330 G HN 0.418 nan 8.290 nan 0.000 0.537 331 Q N 0.494 120.277 119.800 -0.029 0.000 2.135 331 Q HA -0.092 4.248 4.340 -0.000 0.000 0.204 331 Q C 2.133 178.123 176.000 -0.017 0.000 0.981 331 Q CA 1.264 57.056 55.803 -0.019 0.000 0.856 331 Q CB -0.185 28.546 28.738 -0.012 0.000 0.902 331 Q HN 0.638 nan 8.270 nan 0.000 0.425 332 E N 0.088 120.276 120.200 -0.019 0.000 2.474 332 E HA 0.022 4.371 4.350 -0.000 0.000 0.195 332 E C -0.230 176.360 176.600 -0.017 0.000 1.039 332 E CA -0.177 56.215 56.400 -0.013 0.000 0.881 332 E CB 0.261 29.957 29.700 -0.005 0.000 0.970 332 E HN 0.181 nan 8.360 nan 0.000 0.486 333 K N 0.921 121.305 120.400 -0.026 0.000 3.020 333 K HA -0.264 4.056 4.320 -0.000 0.000 0.266 333 K C -0.404 176.183 176.600 -0.021 0.000 1.067 333 K CA 1.245 57.516 56.287 -0.028 0.000 0.780 333 K CB -1.497 30.986 32.500 -0.027 0.000 1.220 333 K HN 0.259 nan 8.250 nan 0.000 0.483 334 K N -2.732 117.655 120.400 -0.021 0.000 2.615 334 K HA 0.668 4.988 4.320 -0.000 0.000 0.291 334 K C 0.283 176.871 176.600 -0.019 0.000 1.017 334 K CA -0.745 55.537 56.287 -0.009 0.000 0.882 334 K CB 1.792 34.293 32.500 0.001 0.000 1.522 334 K HN 0.161 nan 8.250 nan 0.000 0.412 335 G N 0.092 108.895 108.800 0.004 0.000 2.039 335 G HA2 0.019 3.979 3.960 -0.000 0.000 0.207 335 G HA3 0.019 3.979 3.960 -0.000 0.000 0.207 335 G C -1.560 173.407 174.900 0.111 0.000 1.133 335 G CA 0.073 45.210 45.100 0.061 0.000 1.296 335 G HN 1.364 nan 8.290 nan 0.000 0.459 336 Y N -0.678 119.635 120.300 0.021 0.000 2.689 336 Y HA 0.778 5.327 4.550 -0.000 0.000 0.333 336 Y C -0.717 175.262 175.900 0.132 0.000 1.208 336 Y CA -1.562 56.538 58.100 0.001 0.000 1.055 336 Y CB 0.607 39.033 38.460 -0.057 0.000 1.304 336 Y HN 1.355 nan 8.280 nan 0.000 0.455 337 F N -0.594 119.477 119.950 0.202 0.000 2.611 337 F HA 0.772 5.299 4.527 -0.000 0.000 0.324 337 F C -0.869 175.113 175.800 0.305 0.000 1.061 337 F CA -1.249 56.845 58.000 0.157 0.000 0.954 337 F CB 2.269 41.343 39.000 0.123 0.000 1.301 337 F HN 0.699 nan 8.300 nan 0.000 0.482 338 E N 1.749 122.165 120.200 0.361 0.000 2.141 338 E HA 0.108 4.458 4.350 -0.000 0.000 0.259 338 E C -1.616 175.128 176.600 0.241 0.000 0.883 338 E CA -0.663 55.877 56.400 0.233 0.000 0.744 338 E CB 0.824 30.633 29.700 0.181 0.000 1.150 338 E HN 0.697 nan 8.360 nan 0.000 0.420 339 D N 4.293 124.828 120.400 0.225 0.000 2.352 339 D HA 0.065 4.705 4.640 -0.000 0.000 0.245 339 D C 0.438 176.795 176.300 0.094 0.000 1.224 339 D CA 0.015 54.154 54.000 0.232 0.000 0.879 339 D CB 0.568 41.554 40.800 0.309 0.000 1.057 339 D HN 0.489 nan 8.370 nan 0.000 0.491 340 R N 2.672 123.179 120.500 0.012 0.000 2.320 340 R HA 0.123 4.463 4.340 -0.000 0.000 0.211 340 R C 1.611 177.937 176.300 0.042 0.000 0.931 340 R CA 0.141 56.166 56.100 -0.124 0.000 1.071 340 R CB 0.545 30.663 30.300 -0.304 0.000 1.025 340 R HN 0.320 nan 8.270 nan 0.000 0.495 341 R N 0.340 120.916 120.500 0.127 0.000 2.127 341 R HA 0.050 4.390 4.340 -0.000 0.000 0.217 341 R C -1.689 174.716 176.300 0.174 0.000 1.074 341 R CA -0.057 56.175 56.100 0.220 0.000 0.991 341 R CB -0.910 29.645 30.300 0.425 0.000 0.895 341 R HN 0.075 nan 8.270 nan 0.000 0.450 342 P HA -0.037 nan 4.420 nan 0.000 0.263 342 P C -0.225 177.036 177.300 -0.065 0.000 1.195 342 P CA 0.511 63.474 63.100 -0.228 0.000 0.762 342 P CB 1.057 32.461 31.700 -0.492 0.000 0.799 343 S N 3.300 118.993 115.700 -0.011 0.000 2.573 343 S HA 0.190 4.660 4.470 -0.000 0.000 0.277 343 S C 1.735 176.292 174.600 -0.073 0.000 1.346 343 S CA 0.104 58.304 58.200 0.001 0.000 1.034 343 S CB 0.096 63.318 63.200 0.037 0.000 0.879 343 S HN 0.459 nan 8.310 nan 0.000 0.528 344 A N 3.588 126.375 122.820 -0.055 0.000 1.986 344 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 344 A C 1.545 179.041 177.584 -0.148 0.000 1.171 344 A CA 1.934 53.902 52.037 -0.115 0.000 0.640 344 A CB -0.775 18.228 19.000 0.004 0.000 0.811 344 A HN 0.966 nan 8.150 nan 0.000 0.451 345 N N 0.030 118.720 118.700 -0.017 0.000 2.327 345 N HA 0.074 4.814 4.740 -0.000 0.000 0.231 345 N C 0.323 175.813 175.510 -0.032 0.000 1.130 345 N CA 0.256 53.325 53.050 0.033 0.000 0.845 345 N CB -1.655 36.919 38.487 0.144 0.000 1.073 345 N HN 0.570 nan 8.380 nan 0.000 0.496 346 C N -0.673 118.548 119.300 -0.131 0.000 2.656 346 C HA 0.410 4.870 4.460 -0.000 0.000 0.391 346 C C 0.510 175.396 174.990 -0.174 0.000 1.300 346 C CA -1.239 57.711 59.018 -0.114 0.000 2.302 346 C CB 0.456 28.099 27.740 -0.162 0.000 2.655 346 C HN 0.395 nan 8.230 nan 0.000 0.656 347 D N 3.279 123.657 120.400 -0.037 0.000 2.347 347 D HA 0.279 4.918 4.640 -0.000 0.000 0.235 347 D C -1.072 175.150 176.300 -0.129 0.000 1.149 347 D CA -1.952 52.069 54.000 0.035 0.000 0.850 347 D CB 1.457 42.453 40.800 0.326 0.000 1.061 347 D HN 0.453 nan 8.370 nan 0.000 0.487 348 P HA -0.156 nan 4.420 nan 0.000 0.219 348 P C 1.401 178.530 177.300 -0.285 0.000 1.146 348 P CA 0.771 63.602 63.100 -0.449 0.000 0.808 348 P CB 0.055 31.352 31.700 -0.671 0.000 0.779 349 F N 0.730 120.716 119.950 0.060 0.000 2.186 349 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 349 F C 2.919 178.722 175.800 0.005 0.000 1.090 349 F CA 1.458 59.488 58.000 0.050 0.000 1.307 349 F CB -1.589 37.495 39.000 0.140 0.000 1.019 349 F HN 0.016 nan 8.300 nan 0.000 0.489 350 S N -0.146 115.667 115.700 0.189 0.000 2.371 350 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 350 S C 2.198 176.835 174.600 0.061 0.000 1.029 350 S CA 1.210 59.474 58.200 0.107 0.000 0.978 350 S CB -0.604 62.655 63.200 0.098 0.000 0.833 350 S HN 0.059 nan 8.310 nan 0.000 0.466 351 V N 2.418 122.340 119.914 0.013 0.000 2.237 351 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 351 V C 3.017 179.083 176.094 -0.046 0.000 1.046 351 V CA 2.325 64.627 62.300 0.004 0.000 1.007 351 V CB -1.685 29.991 31.823 -0.244 0.000 0.638 351 V HN 0.846 nan 8.190 nan 0.000 0.445 352 T N -1.794 112.617 114.554 -0.238 0.000 2.881 352 T HA -0.249 4.101 4.350 -0.000 0.000 0.270 352 T C 1.712 176.329 174.700 -0.138 0.000 1.068 352 T CA 1.749 63.563 62.100 -0.476 0.000 1.131 352 T CB -0.327 67.928 68.868 -1.022 0.000 0.871 352 T HN 0.615 nan 8.240 nan 0.000 0.479 353 E N 1.336 121.526 120.200 -0.017 0.000 2.072 353 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 353 E C 2.503 179.157 176.600 0.090 0.000 0.982 353 E CA 0.805 57.244 56.400 0.065 0.000 0.803 353 E CB -0.398 29.352 29.700 0.084 0.000 0.755 353 E HN 0.617 nan 8.360 nan 0.000 0.453 354 A N 1.179 124.040 122.820 0.067 0.000 1.883 354 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 354 A C 2.194 179.867 177.584 0.148 0.000 1.186 354 A CA 1.266 53.325 52.037 0.037 0.000 0.624 354 A CB -0.785 18.044 19.000 -0.285 0.000 0.822 354 A HN 0.300 nan 8.150 nan 0.000 0.444 355 L N -0.393 120.949 121.223 0.199 0.000 2.012 355 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 355 L C 2.454 179.390 176.870 0.111 0.000 1.073 355 L CA 0.993 55.948 54.840 0.193 0.000 0.748 355 L CB -0.520 41.487 42.059 -0.087 0.000 0.891 355 L HN 0.327 nan 8.230 nan 0.000 0.431 356 I N -0.248 120.392 120.570 0.116 0.000 2.179 356 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 356 I C 2.692 178.902 176.117 0.155 0.000 1.088 356 I CA 1.475 62.877 61.300 0.170 0.000 1.357 356 I CB -1.230 36.891 38.000 0.203 0.000 1.051 356 I HN 0.263 nan 8.210 nan 0.000 0.409 357 R N 0.077 120.657 120.500 0.135 0.000 2.094 357 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 357 R C 2.317 178.669 176.300 0.088 0.000 1.137 357 R CA 2.297 58.455 56.100 0.096 0.000 0.943 357 R CB -0.687 29.662 30.300 0.080 0.000 0.850 357 R HN 0.353 nan 8.270 nan 0.000 0.433 358 T N -0.152 114.491 114.554 0.148 0.000 2.770 358 T HA -0.116 4.234 4.350 -0.000 0.000 0.263 358 T C 2.022 176.807 174.700 0.142 0.000 1.039 358 T CA 1.271 63.458 62.100 0.145 0.000 1.142 358 T CB -0.144 68.905 68.868 0.301 0.000 0.868 358 T HN 0.369 nan 8.240 nan 0.000 0.435 359 C N 0.367 119.790 119.300 0.206 0.000 2.492 359 C HA 0.326 4.786 4.460 -0.000 0.000 0.279 359 C C 2.552 177.663 174.990 0.202 0.000 1.335 359 C CA 0.058 59.221 59.018 0.242 0.000 1.734 359 C CB -0.930 27.061 27.740 0.419 0.000 2.027 359 C HN 0.478 nan 8.230 nan 0.000 0.496 360 L N -0.418 120.917 121.223 0.188 0.000 2.433 360 L HA 0.194 4.534 4.340 -0.000 0.000 0.200 360 L C 2.004 178.930 176.870 0.093 0.000 1.059 360 L CA 0.784 55.711 54.840 0.145 0.000 0.835 360 L CB -0.571 41.591 42.059 0.171 0.000 1.076 360 L HN 0.215 nan 8.230 nan 0.000 0.481 361 L N -0.038 121.237 121.223 0.087 0.000 2.554 361 L HA 0.068 4.408 4.340 -0.000 0.000 0.226 361 L C 0.015 176.908 176.870 0.038 0.000 1.137 361 L CA -0.017 54.856 54.840 0.056 0.000 0.863 361 L CB -0.388 41.702 42.059 0.052 0.000 0.985 361 L HN 0.365 nan 8.230 nan 0.000 0.451 362 N N 1.645 120.371 118.700 0.045 0.000 2.696 362 N HA -0.180 4.560 4.740 -0.000 0.000 0.256 362 N C -0.156 175.351 175.510 -0.004 0.000 1.031 362 N CA 0.831 53.895 53.050 0.024 0.000 0.730 362 N CB -1.066 37.434 38.487 0.022 0.000 0.894 362 N HN 0.542 nan 8.380 nan 0.000 0.544 363 E N -0.009 120.177 120.200 -0.023 0.000 2.319 363 E HA 0.490 4.840 4.350 -0.000 0.000 0.268 363 E C 0.639 177.181 176.600 -0.097 0.000 1.050 363 E CA -0.292 56.068 56.400 -0.068 0.000 0.878 363 E CB 0.977 30.611 29.700 -0.109 0.000 1.066 363 E HN 0.420 nan 8.360 nan 0.000 0.406 364 T N -1.479 113.015 114.554 -0.099 0.000 2.887 364 T HA 0.694 5.044 4.350 -0.000 0.000 0.292 364 T C 0.481 175.114 174.700 -0.112 0.000 1.087 364 T CA -0.456 61.583 62.100 -0.102 0.000 1.009 364 T CB 1.519 70.352 68.868 -0.059 0.000 1.203 364 T HN 0.761 nan 8.240 nan 0.000 0.518 365 G N 0.000 108.748 108.800 -0.086 0.000 5.446 365 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 365 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 365 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 365 G HN 0.000 nan 8.290 nan 0.000 0.925