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 1qh1_1_A DATA FIRST_RESID 1 DATA SEQUENCE TNATGERNLA LIQEVLEVFP ETARKERRKH MMVSDPKMKS VGKCIISNRK DATA SEQUENCE SQPGVMTVRG CAYAGSKGVV FGPIKDMAHI SHGPVGCGQY SRAGRRNYYT DATA SEQUENCE GVSGVDSFGT LNFTSDFQER DIVFGGDKKL SKLIEEMELL FPLTKGITIQ DATA SEQUENCE SECPVGLIGD DISAVANASS KALDKPVIPV RCEGFRGVSQ SLGHHIANDV DATA SEQUENCE VRDWILNNRE GQPFETTPYD VAIIGDYNIG GDAWASRILL EEMGLRVVAQ DATA SEQUENCE WSGDGTLVEM ENTPFVKLNL VHCYRSMNYI ARHMEEKHQI PWMEYNFFGP DATA SEQUENCE TKIAESLRKI ADQFDDTIRA NAEAVIARYE GQMAAIIAKY RPRLEGRKVL DATA SEQUENCE LYMGGLRPRH VIGAYEDLGM EIIAAGYEFA HNDDYDRTLP DLKEGTLLFD DATA SEQUENCE DASSYELEAF VKALKPDLIG SGIKEKYIFQ KMGVPFRQMH SWDYSGPYHG DATA SEQUENCE YDGFAIFARD MDMTLNNPAW NELTAPWL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 N N 1.142 119.836 118.700 -0.009 0.000 2.418 2 N HA 0.586 5.326 4.740 -0.000 0.000 0.283 2 N C 1.497 177.001 175.510 -0.010 0.000 1.267 2 N CA 0.130 53.175 53.050 -0.009 0.000 0.975 2 N CB -0.130 38.351 38.487 -0.010 0.000 1.167 2 N HN 0.767 nan 8.380 nan 0.000 0.581 3 A N -0.860 121.953 122.820 -0.010 0.000 2.015 3 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 3 A C 1.938 179.513 177.584 -0.014 0.000 1.163 3 A CA 1.685 53.715 52.037 -0.011 0.000 0.646 3 A CB -1.337 17.657 19.000 -0.010 0.000 0.806 3 A HN 0.781 nan 8.150 nan 0.000 0.448 4 T N -0.273 114.271 114.554 -0.017 0.000 2.777 4 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 4 T C 2.011 176.695 174.700 -0.026 0.000 1.040 4 T CA 1.348 63.434 62.100 -0.024 0.000 1.141 4 T CB -0.586 68.266 68.868 -0.026 0.000 0.868 4 T HN 0.566 nan 8.240 nan 0.000 0.444 5 G N 1.364 110.152 108.800 -0.021 0.000 2.446 5 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 5 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 5 G C 1.449 176.339 174.900 -0.017 0.000 1.168 5 G CA 0.851 45.940 45.100 -0.020 0.000 0.771 5 G HN 0.508 nan 8.290 nan 0.000 0.551 6 E N 0.044 120.236 120.200 -0.013 0.000 2.058 6 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 6 E C 2.778 179.372 176.600 -0.009 0.000 0.997 6 E CA 0.736 57.131 56.400 -0.009 0.000 0.801 6 E CB -0.126 29.570 29.700 -0.006 0.000 0.746 6 E HN 0.324 nan 8.360 nan 0.000 0.450 7 R N 0.554 121.046 120.500 -0.013 0.000 2.081 7 R HA -0.099 4.240 4.340 -0.000 0.000 0.235 7 R C 2.066 178.354 176.300 -0.019 0.000 1.131 7 R CA 1.234 57.326 56.100 -0.013 0.000 0.960 7 R CB -0.193 30.097 30.300 -0.017 0.000 0.856 7 R HN 0.151 nan 8.270 nan 0.000 0.436 8 N N 0.738 119.418 118.700 -0.034 0.000 2.244 8 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 8 N C 1.833 177.320 175.510 -0.038 0.000 1.016 8 N CA 0.980 53.997 53.050 -0.055 0.000 0.866 8 N CB -0.125 38.314 38.487 -0.081 0.000 0.980 8 N HN 0.199 nan 8.380 nan 0.000 0.430 9 L N 0.492 121.704 121.223 -0.018 0.000 2.093 9 L HA -0.069 4.270 4.340 -0.000 0.000 0.208 9 L C 2.321 179.199 176.870 0.014 0.000 1.085 9 L CA 1.000 55.839 54.840 -0.002 0.000 0.755 9 L CB -0.372 41.686 42.059 -0.000 0.000 0.904 9 L HN 0.107 nan 8.230 nan 0.000 0.435 10 A N -0.206 122.622 122.820 0.013 0.000 1.929 10 A HA -0.178 4.141 4.320 -0.000 0.000 0.216 10 A C 2.173 179.780 177.584 0.039 0.000 1.176 10 A CA 1.301 53.352 52.037 0.023 0.000 0.628 10 A CB -0.532 18.477 19.000 0.016 0.000 0.816 10 A HN 0.323 nan 8.150 nan 0.000 0.444 11 L N -0.060 121.185 121.223 0.035 0.000 2.056 11 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 11 L C 2.146 179.091 176.870 0.125 0.000 1.078 11 L CA 1.638 56.519 54.840 0.068 0.000 0.749 11 L CB -0.441 41.645 42.059 0.044 0.000 0.901 11 L HN 0.408 nan 8.230 nan 0.000 0.433 12 I N -0.935 119.697 120.570 0.102 0.000 2.163 12 I HA -0.369 3.801 4.170 -0.000 0.000 0.243 12 I C 2.773 178.970 176.117 0.134 0.000 1.085 12 I CA 1.699 63.089 61.300 0.150 0.000 1.347 12 I CB -0.523 37.526 38.000 0.082 0.000 1.044 12 I HN 0.394 nan 8.210 nan 0.000 0.408 13 Q N 0.640 120.493 119.800 0.088 0.000 2.061 13 Q HA -0.267 4.072 4.340 -0.000 0.000 0.204 13 Q C 2.042 178.097 176.000 0.091 0.000 0.984 13 Q CA 2.196 58.045 55.803 0.077 0.000 0.846 13 Q CB -0.371 28.398 28.738 0.052 0.000 0.902 13 Q HN 0.651 nan 8.270 nan 0.000 0.421 14 E N -0.746 119.508 120.200 0.090 0.000 2.077 14 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 14 E C 2.122 178.795 176.600 0.123 0.000 0.989 14 E CA 1.548 58.002 56.400 0.090 0.000 0.800 14 E CB -0.157 29.587 29.700 0.073 0.000 0.746 14 E HN 0.386 nan 8.360 nan 0.000 0.452 15 V N 1.422 121.428 119.914 0.153 0.000 2.343 15 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 15 V C 2.142 178.393 176.094 0.262 0.000 1.051 15 V CA 1.404 63.818 62.300 0.189 0.000 1.036 15 V CB -0.346 31.560 31.823 0.140 0.000 0.654 15 V HN 0.293 nan 8.190 nan 0.000 0.451 16 L N 0.260 121.625 121.223 0.236 0.000 2.610 16 L HA -0.005 4.335 4.340 -0.000 0.000 0.232 16 L C 2.731 179.753 176.870 0.253 0.000 1.149 16 L CA 0.957 55.974 54.840 0.294 0.000 0.872 16 L CB -0.987 41.155 42.059 0.137 0.000 0.992 16 L HN 0.557 nan 8.230 nan 0.000 0.447 17 E N 0.123 120.418 120.200 0.159 0.000 2.338 17 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 17 E C 2.194 178.829 176.600 0.058 0.000 1.007 17 E CA 1.352 57.812 56.400 0.100 0.000 0.849 17 E CB -0.638 29.106 29.700 0.073 0.000 0.774 17 E HN 0.273 nan 8.360 nan 0.000 0.506 18 V N -0.612 119.307 119.914 0.009 0.000 2.667 18 V HA 0.117 4.237 4.120 -0.000 0.000 0.252 18 V C 0.381 176.321 176.094 -0.257 0.000 1.065 18 V CA 0.511 62.687 62.300 -0.206 0.000 1.083 18 V CB -0.490 30.993 31.823 -0.567 0.000 0.692 18 V HN 0.507 nan 8.190 nan 0.000 0.468 19 F N 1.494 121.355 119.950 -0.148 0.000 2.443 19 F HA 0.395 4.921 4.527 -0.001 0.000 0.353 19 F C -1.585 174.171 175.800 -0.074 0.000 1.101 19 F CA -2.329 55.598 58.000 -0.121 0.000 1.226 19 F CB -0.273 38.675 39.000 -0.087 0.000 1.140 19 F HN 0.045 nan 8.300 nan 0.000 0.557 20 P HA -0.078 nan 4.420 nan 0.000 0.263 20 P C 0.894 178.246 177.300 0.088 0.000 1.175 20 P CA 0.402 63.541 63.100 0.066 0.000 0.761 20 P CB 0.661 32.390 31.700 0.047 0.000 0.794 21 E N 2.242 122.473 120.200 0.053 0.000 2.136 21 E HA -0.285 4.065 4.350 -0.000 0.000 0.208 21 E C 1.678 178.299 176.600 0.034 0.000 1.035 21 E CA 2.577 59.002 56.400 0.043 0.000 0.838 21 E CB -1.454 28.262 29.700 0.027 0.000 0.748 21 E HN 0.762 nan 8.360 nan 0.000 0.459 22 T N -1.307 113.265 114.554 0.031 0.000 2.777 22 T HA 0.052 4.402 4.350 -0.000 0.000 0.266 22 T C 2.206 176.911 174.700 0.008 0.000 1.040 22 T CA 1.707 63.818 62.100 0.019 0.000 1.141 22 T CB -0.738 68.141 68.868 0.020 0.000 0.868 22 T HN 0.486 nan 8.240 nan 0.000 0.444 23 A N 1.471 124.307 122.820 0.026 0.000 1.972 23 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 23 A C 2.594 180.078 177.584 -0.166 0.000 1.169 23 A CA 1.774 53.797 52.037 -0.022 0.000 0.635 23 A CB -0.931 18.142 19.000 0.121 0.000 0.810 23 A HN 0.409 nan 8.150 nan 0.000 0.446 24 R N -0.406 120.052 120.500 -0.071 0.000 2.083 24 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 24 R C 2.656 178.898 176.300 -0.098 0.000 1.137 24 R CA 2.619 58.656 56.100 -0.107 0.000 0.951 24 R CB -1.397 28.931 30.300 0.047 0.000 0.851 24 R HN 0.737 nan 8.270 nan 0.000 0.434 25 K N 0.910 121.285 120.400 -0.041 0.000 2.057 25 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 25 K C 2.145 178.732 176.600 -0.021 0.000 1.050 25 K CA 1.629 57.904 56.287 -0.020 0.000 0.935 25 K CB -0.786 31.712 32.500 -0.004 0.000 0.715 25 K HN 0.566 nan 8.250 nan 0.000 0.439 26 E N 0.473 120.655 120.200 -0.031 0.000 2.047 26 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 26 E C 2.123 178.753 176.600 0.049 0.000 0.987 26 E CA 0.855 57.259 56.400 0.008 0.000 0.799 26 E CB -0.043 29.656 29.700 -0.003 0.000 0.752 26 E HN 0.337 nan 8.360 nan 0.000 0.449 27 R N 0.627 121.056 120.500 -0.118 0.000 2.241 27 R HA -0.098 4.241 4.340 -0.000 0.000 0.224 27 R C 2.247 178.547 176.300 0.001 0.000 1.101 27 R CA 0.736 56.744 56.100 -0.153 0.000 0.995 27 R CB -0.596 29.358 30.300 -0.577 0.000 0.870 27 R HN 0.050 nan 8.270 nan 0.000 0.463 28 R N 0.909 121.406 120.500 -0.006 0.000 2.189 28 R HA -0.045 4.294 4.340 -0.000 0.000 0.218 28 R C 1.606 177.929 176.300 0.038 0.000 1.074 28 R CA 1.092 57.205 56.100 0.021 0.000 0.991 28 R CB -0.013 30.291 30.300 0.006 0.000 0.883 28 R HN -0.175 nan 8.270 nan 0.000 0.457 29 K N -0.528 119.896 120.400 0.040 0.000 2.487 29 K HA 0.078 4.398 4.320 -0.000 0.000 0.192 29 K C 0.586 177.097 176.600 -0.148 0.000 1.027 29 K CA 0.690 56.948 56.287 -0.050 0.000 1.054 29 K CB -0.285 32.160 32.500 -0.093 0.000 0.824 29 K HN 0.524 nan 8.250 nan 0.000 0.510 30 H N -0.060 119.000 119.070 -0.016 0.000 2.505 30 H HA 0.318 4.874 4.556 -0.001 0.000 0.289 30 H C 0.477 175.841 175.328 0.059 0.000 1.052 30 H CA 0.159 56.208 56.048 0.002 0.000 1.156 30 H CB 0.118 29.912 29.762 0.053 0.000 1.507 30 H HN 0.362 nan 8.280 nan 0.000 0.548 31 M N 0.053 119.729 119.600 0.126 0.000 2.470 31 M HA 0.524 5.004 4.480 -0.000 0.000 0.285 31 M C -1.259 175.072 176.300 0.051 0.000 1.213 31 M CA -1.027 54.355 55.300 0.137 0.000 0.901 31 M CB 3.503 36.218 32.600 0.191 0.000 1.718 31 M HN 0.016 nan 8.290 nan 0.000 0.469 32 M N 1.548 121.175 119.600 0.045 0.000 2.880 32 M HA 0.849 5.328 4.480 -0.000 0.000 0.269 32 M C -1.569 174.740 176.300 0.015 0.000 1.248 32 M CA -0.975 54.335 55.300 0.016 0.000 0.821 32 M CB 2.332 34.931 32.600 -0.001 0.000 1.650 32 M HN 0.697 nan 8.290 nan 0.000 0.479 33 V N -0.109 119.808 119.914 0.004 0.000 2.513 33 V HA 0.826 4.946 4.120 -0.000 0.000 0.299 33 V C 0.058 176.156 176.094 0.006 0.000 1.035 33 V CA -0.281 62.018 62.300 -0.001 0.000 0.889 33 V CB 1.234 33.049 31.823 -0.014 0.000 0.988 33 V HN 1.043 nan 8.190 nan 0.000 0.440 34 S N 2.311 118.017 115.700 0.009 0.000 2.585 34 S HA 0.464 4.933 4.470 -0.000 0.000 0.273 34 S C -0.376 174.227 174.600 0.004 0.000 1.339 34 S CA -0.256 57.952 58.200 0.013 0.000 1.028 34 S CB 1.210 64.420 63.200 0.017 0.000 0.906 34 S HN 1.086 nan 8.310 nan 0.000 0.528 35 D N 1.234 121.637 120.400 0.005 0.000 2.542 35 D HA 0.384 5.024 4.640 -0.000 0.000 0.252 35 D C -1.844 174.456 176.300 -0.000 0.000 1.222 35 D CA -2.255 51.745 54.000 0.000 0.000 0.895 35 D CB 1.902 42.702 40.800 -0.000 0.000 1.207 35 D HN 0.270 nan 8.370 nan 0.000 0.558 36 P HA -0.089 nan 4.420 nan 0.000 0.225 36 P C 0.773 178.070 177.300 -0.005 0.000 1.148 36 P CA 0.466 63.564 63.100 -0.005 0.000 0.779 36 P CB 0.327 32.023 31.700 -0.006 0.000 0.780 37 K N -1.504 118.893 120.400 -0.005 0.000 2.487 37 K HA 0.304 4.623 4.320 -0.000 0.000 0.192 37 K C 1.265 177.862 176.600 -0.005 0.000 1.027 37 K CA 0.620 56.903 56.287 -0.005 0.000 1.054 37 K CB -1.068 31.428 32.500 -0.005 0.000 0.824 37 K HN 0.353 nan 8.250 nan 0.000 0.510 38 M N 0.440 120.038 119.600 -0.003 0.000 2.238 38 M HA 0.674 5.154 4.480 -0.000 0.000 0.350 38 M C 1.493 177.792 176.300 -0.002 0.000 1.138 38 M CA -0.134 55.166 55.300 -0.001 0.000 1.040 38 M CB 0.167 32.768 32.600 0.003 0.000 1.639 38 M HN 0.260 nan 8.290 nan 0.000 0.451 39 K N 0.804 121.202 120.400 -0.004 0.000 2.242 39 K HA 0.545 4.864 4.320 -0.000 0.000 0.200 39 K C 0.853 177.451 176.600 -0.004 0.000 1.050 39 K CA 1.559 57.842 56.287 -0.008 0.000 0.981 39 K CB 0.073 32.566 32.500 -0.012 0.000 0.795 39 K HN 0.892 nan 8.250 nan 0.000 0.477 40 S N -0.723 114.978 115.700 0.002 0.000 2.570 40 S HA 0.390 4.860 4.470 -0.000 0.000 0.286 40 S C 1.161 175.769 174.600 0.014 0.000 1.099 40 S CA -0.167 58.038 58.200 0.008 0.000 0.913 40 S CB 2.010 65.213 63.200 0.005 0.000 1.085 40 S HN 0.502 nan 8.310 nan 0.000 0.480 41 V N 0.784 120.713 119.914 0.025 0.000 2.719 41 V HA 0.280 4.399 4.120 -0.000 0.000 0.252 41 V C 1.452 177.546 176.094 -0.000 0.000 1.065 41 V CA 1.435 63.746 62.300 0.018 0.000 1.086 41 V CB -1.983 29.856 31.823 0.027 0.000 0.700 41 V HN 1.303 nan 8.190 nan 0.000 0.467 42 G N 0.949 109.750 108.800 0.002 0.000 2.629 42 G HA2 -0.398 3.561 3.960 -0.000 0.000 0.313 42 G HA3 -0.398 3.561 3.960 -0.000 0.000 0.313 42 G C 1.057 175.947 174.900 -0.017 0.000 1.217 42 G CA 1.934 47.031 45.100 -0.005 0.000 0.994 42 G HN 1.299 nan 8.290 nan 0.000 0.549 43 K N -1.228 119.159 120.400 -0.021 0.000 2.404 43 K HA 0.439 4.758 4.320 -0.000 0.000 0.194 43 K C 2.338 178.911 176.600 -0.044 0.000 1.023 43 K CA 1.614 57.882 56.287 -0.032 0.000 1.094 43 K CB -0.613 31.873 32.500 -0.024 0.000 0.841 43 K HN 0.919 nan 8.250 nan 0.000 0.523 44 C N -0.151 119.125 119.300 -0.040 0.000 2.432 44 C HA 0.356 4.815 4.460 -0.000 0.000 0.280 44 C C 1.210 176.155 174.990 -0.075 0.000 1.353 44 C CA 0.264 59.256 59.018 -0.043 0.000 1.766 44 C CB -0.592 27.133 27.740 -0.025 0.000 1.924 44 C HN 0.729 nan 8.230 nan 0.000 0.509 45 I N -0.492 120.010 120.570 -0.115 0.000 2.994 45 I HA 0.550 4.720 4.170 -0.000 0.000 0.306 45 I C -1.368 174.605 176.117 -0.241 0.000 1.195 45 I CA -1.061 60.117 61.300 -0.204 0.000 1.001 45 I CB 1.953 39.780 38.000 -0.288 0.000 1.244 45 I HN 0.183 nan 8.210 nan 0.000 0.437 46 I N 2.015 122.372 120.570 -0.356 0.000 2.892 46 I HA 0.863 5.033 4.170 -0.000 0.000 0.306 46 I C -0.734 175.124 176.117 -0.431 0.000 1.078 46 I CA -0.258 60.835 61.300 -0.345 0.000 1.032 46 I CB 2.140 39.942 38.000 -0.330 0.000 1.229 46 I HN 0.603 nan 8.210 nan 0.000 0.435 47 S N 1.633 117.217 115.700 -0.194 0.000 2.672 47 S HA 0.408 4.878 4.470 -0.000 0.000 0.271 47 S C -0.210 174.429 174.600 0.065 0.000 1.171 47 S CA -0.401 57.803 58.200 0.007 0.000 0.817 47 S CB 1.259 64.529 63.200 0.118 0.000 1.150 47 S HN 1.153 nan 8.310 nan 0.000 0.478 48 N N 0.427 119.205 118.700 0.130 0.000 2.735 48 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 48 N C -0.760 174.771 175.510 0.036 0.000 1.083 48 N CA 0.376 53.443 53.050 0.028 0.000 0.703 48 N CB -0.466 37.844 38.487 -0.294 0.000 1.005 48 N HN 0.578 nan 8.380 nan 0.000 0.550 49 R N 0.057 120.634 120.500 0.128 0.000 2.674 49 R HA 0.317 4.657 4.340 -0.000 0.000 0.266 49 R C 0.114 176.482 176.300 0.113 0.000 1.016 49 R CA -0.613 55.560 56.100 0.121 0.000 1.062 49 R CB 0.368 30.784 30.300 0.192 0.000 1.142 49 R HN -0.022 nan 8.270 nan 0.000 0.517 50 K N 0.943 121.393 120.400 0.083 0.000 2.469 50 K HA 0.067 4.387 4.320 -0.000 0.000 0.274 50 K C 0.345 176.984 176.600 0.066 0.000 0.983 50 K CA -0.096 56.234 56.287 0.071 0.000 0.974 50 K CB 0.128 32.662 32.500 0.057 0.000 0.913 50 K HN 0.789 nan 8.250 nan 0.000 0.493 51 S N 2.186 117.928 115.700 0.069 0.000 2.592 51 S HA 0.135 4.605 4.470 -0.000 0.000 0.271 51 S C 0.074 174.700 174.600 0.043 0.000 1.326 51 S CA -0.987 57.248 58.200 0.058 0.000 1.024 51 S CB 0.527 63.777 63.200 0.083 0.000 0.921 51 S HN 0.512 nan 8.310 nan 0.000 0.527 52 Q N 1.946 121.764 119.800 0.030 0.000 2.255 52 Q HA 0.198 4.538 4.340 -0.000 0.000 0.280 52 Q C -2.248 173.788 176.000 0.059 0.000 1.068 52 Q CA -1.252 54.577 55.803 0.044 0.000 0.911 52 Q CB -0.297 28.480 28.738 0.065 0.000 1.157 52 Q HN 0.461 nan 8.270 nan 0.000 0.380 53 P HA 0.029 nan 4.420 nan 0.000 0.268 53 P C 0.651 177.975 177.300 0.040 0.000 1.205 53 P CA 0.527 63.652 63.100 0.042 0.000 0.771 53 P CB 0.521 32.240 31.700 0.031 0.000 0.858 54 G N 1.804 110.623 108.800 0.031 0.000 2.162 54 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.260 54 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.260 54 G C 0.591 175.500 174.900 0.014 0.000 0.976 54 G CA 0.340 45.450 45.100 0.017 0.000 0.655 54 G HN 0.609 nan 8.290 nan 0.000 0.533 55 V N -2.874 117.065 119.914 0.043 0.000 3.649 55 V HA 0.624 4.744 4.120 -0.000 0.000 0.275 55 V C 1.331 177.458 176.094 0.055 0.000 1.281 55 V CA 1.243 63.573 62.300 0.049 0.000 1.143 55 V CB 0.107 32.012 31.823 0.136 0.000 0.892 55 V HN 1.167 nan 8.190 nan 0.000 0.441 56 M N 1.333 120.965 119.600 0.053 0.000 2.505 56 M HA -0.152 4.328 4.480 -0.000 0.000 0.194 56 M C 0.247 176.603 176.300 0.093 0.000 0.771 56 M CA 0.847 56.183 55.300 0.059 0.000 0.553 56 M CB -1.408 31.216 32.600 0.040 0.000 1.354 56 M HN 0.751 nan 8.290 nan 0.000 0.874 57 T N -0.681 113.938 114.554 0.109 0.000 2.926 57 T HA 0.316 4.666 4.350 -0.000 0.000 0.307 57 T C 1.157 175.959 174.700 0.169 0.000 1.059 57 T CA 0.102 62.293 62.100 0.152 0.000 1.122 57 T CB 0.939 69.897 68.868 0.150 0.000 0.972 57 T HN 0.324 nan 8.240 nan 0.000 0.545 58 V N 4.527 124.587 119.914 0.242 0.000 2.809 58 V HA 0.038 4.158 4.120 -0.000 0.000 0.256 58 V C 1.733 177.973 176.094 0.244 0.000 1.080 58 V CA 1.081 63.543 62.300 0.269 0.000 1.102 58 V CB -0.818 31.270 31.823 0.441 0.000 0.705 58 V HN 0.751 nan 8.190 nan 0.000 0.475 59 R N 0.337 120.986 120.500 0.248 0.000 2.756 59 R HA 0.335 4.675 4.340 -0.000 0.000 0.264 59 R C 0.835 177.230 176.300 0.157 0.000 1.026 59 R CA 0.591 56.835 56.100 0.240 0.000 1.121 59 R CB 0.197 30.633 30.300 0.226 0.000 0.999 59 R HN 0.419 nan 8.270 nan 0.000 0.449 60 G N 0.226 109.105 108.800 0.131 0.000 2.782 60 G HA2 0.439 4.398 3.960 -0.000 0.000 0.201 60 G HA3 0.439 4.398 3.960 -0.000 0.000 0.201 60 G C -0.514 174.402 174.900 0.027 0.000 1.374 60 G CA -0.383 44.760 45.100 0.071 0.000 1.039 60 G HN 0.819 nan 8.290 nan 0.000 0.576 61 C N -3.482 115.823 119.300 0.009 0.000 2.973 61 C HA 0.825 5.284 4.460 -0.000 0.000 0.329 61 C C 1.949 176.904 174.990 -0.058 0.000 1.327 61 C CA 0.142 59.153 59.018 -0.011 0.000 1.632 61 C CB 1.270 29.027 27.740 0.028 0.000 2.098 61 C HN 1.091 nan 8.230 nan 0.000 0.469 62 A N -0.473 122.301 122.820 -0.077 0.000 2.070 62 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 62 A C 1.785 179.337 177.584 -0.053 0.000 1.159 62 A CA 1.915 53.886 52.037 -0.111 0.000 0.656 62 A CB -0.971 17.948 19.000 -0.136 0.000 0.800 62 A HN 1.253 nan 8.150 nan 0.000 0.453 63 Y N 0.308 120.537 120.300 -0.117 0.000 2.263 63 Y HA 0.083 4.633 4.550 -0.000 0.000 0.292 63 Y C 2.447 178.310 175.900 -0.063 0.000 1.130 63 Y CA 0.864 58.914 58.100 -0.083 0.000 1.179 63 Y CB -0.414 38.000 38.460 -0.076 0.000 0.998 63 Y HN 0.278 nan 8.280 nan 0.000 0.532 64 A N 0.387 123.242 122.820 0.059 0.000 1.933 64 A HA -0.083 4.236 4.320 -0.000 0.000 0.218 64 A C 2.423 179.913 177.584 -0.158 0.000 1.175 64 A CA 1.696 53.701 52.037 -0.053 0.000 0.628 64 A CB -1.643 17.367 19.000 0.018 0.000 0.814 64 A HN 0.592 nan 8.150 nan 0.000 0.444 65 G N -1.345 107.345 108.800 -0.182 0.000 2.421 65 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.217 65 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.217 65 G C 1.861 176.710 174.900 -0.084 0.000 1.143 65 G CA 1.466 46.450 45.100 -0.192 0.000 0.784 65 G HN 0.571 nan 8.290 nan 0.000 0.541 66 S N -0.492 115.139 115.700 -0.115 0.000 2.339 66 S HA 0.038 4.508 4.470 -0.000 0.000 0.213 66 S C 2.253 176.824 174.600 -0.048 0.000 1.033 66 S CA 1.379 59.565 58.200 -0.023 0.000 0.950 66 S CB -0.222 62.991 63.200 0.022 0.000 0.893 66 S HN 0.186 nan 8.310 nan 0.000 0.492 67 K N 0.823 121.042 120.400 -0.302 0.000 2.007 67 K HA 0.031 4.351 4.320 -0.000 0.000 0.206 67 K C 2.172 178.571 176.600 -0.335 0.000 1.047 67 K CA 1.656 57.703 56.287 -0.399 0.000 0.937 67 K CB -1.301 30.684 32.500 -0.858 0.000 0.718 67 K HN 0.434 nan 8.250 nan 0.000 0.438 68 G N 0.593 109.170 108.800 -0.373 0.000 2.422 68 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.218 68 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.218 68 G C 1.515 176.306 174.900 -0.180 0.000 1.146 68 G CA 1.012 45.989 45.100 -0.205 0.000 0.769 68 G HN 0.230 nan 8.290 nan 0.000 0.547 69 V N -0.551 119.236 119.914 -0.213 0.000 2.602 69 V HA 0.045 4.164 4.120 -0.000 0.000 0.235 69 V C 2.733 178.595 176.094 -0.386 0.000 1.087 69 V CA 0.789 62.892 62.300 -0.327 0.000 1.117 69 V CB 0.228 31.890 31.823 -0.268 0.000 0.820 69 V HN 0.172 nan 8.190 nan 0.000 0.490 70 V N -0.733 119.019 119.914 -0.269 0.000 2.379 70 V HA -0.076 4.044 4.120 -0.000 0.000 0.243 70 V C 2.104 178.009 176.094 -0.316 0.000 1.035 70 V CA 1.994 64.145 62.300 -0.248 0.000 1.035 70 V CB -0.532 31.075 31.823 -0.361 0.000 0.673 70 V HN 0.433 nan 8.190 nan 0.000 0.457 71 F N 1.188 121.008 119.950 -0.218 0.000 2.317 71 F HA 0.231 4.757 4.527 -0.001 0.000 0.293 71 F C 2.431 177.819 175.800 -0.687 0.000 1.085 71 F CA 0.965 58.741 58.000 -0.374 0.000 1.390 71 F CB -1.173 37.590 39.000 -0.395 0.000 1.077 71 F HN 0.165 nan 8.300 nan 0.000 0.517 72 G N 0.998 109.575 108.800 -0.371 0.000 2.475 72 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 72 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 72 G C -0.831 173.992 174.900 -0.129 0.000 1.125 72 G CA 0.695 45.592 45.100 -0.338 0.000 0.755 72 G HN 0.248 nan 8.290 nan 0.000 0.565 73 P HA 0.069 nan 4.420 nan 0.000 0.226 73 P C 0.581 177.902 177.300 0.034 0.000 1.153 73 P CA 0.313 63.436 63.100 0.039 0.000 0.777 73 P CB 0.107 31.872 31.700 0.109 0.000 0.794 74 I N 1.504 122.112 120.570 0.063 0.000 2.576 74 I HA -0.045 4.125 4.170 -0.000 0.000 0.288 74 I C 1.835 178.039 176.117 0.144 0.000 1.126 74 I CA 0.142 61.511 61.300 0.116 0.000 1.362 74 I CB 0.419 38.522 38.000 0.171 0.000 1.419 74 I HN 0.031 nan 8.210 nan 0.000 0.533 75 K N 4.554 124.951 120.400 -0.005 0.000 2.228 75 K HA -0.124 4.196 4.320 -0.000 0.000 0.202 75 K C 0.816 177.406 176.600 -0.016 0.000 1.051 75 K CA 1.100 57.286 56.287 -0.168 0.000 0.960 75 K CB -0.001 32.319 32.500 -0.300 0.000 0.743 75 K HN 0.645 nan 8.250 nan 0.000 0.458 76 D N 0.652 121.099 120.400 0.079 0.000 2.328 76 D HA 0.049 4.689 4.640 -0.000 0.000 0.221 76 D C 0.364 176.791 176.300 0.213 0.000 1.072 76 D CA 0.074 54.178 54.000 0.173 0.000 0.850 76 D CB 0.003 40.870 40.800 0.112 0.000 0.922 76 D HN 0.244 nan 8.370 nan 0.000 0.516 77 M N 0.320 119.977 119.600 0.096 0.000 2.598 77 M HA 0.622 5.102 4.480 -0.000 0.000 0.317 77 M C -0.691 175.334 176.300 -0.459 0.000 1.179 77 M CA -1.095 54.095 55.300 -0.183 0.000 0.936 77 M CB 2.606 35.073 32.600 -0.222 0.000 1.713 77 M HN -0.101 nan 8.290 nan 0.000 0.460 78 A N 1.457 123.863 122.820 -0.691 0.000 2.276 78 A HA 0.554 4.874 4.320 -0.000 0.000 0.316 78 A C -1.048 176.095 177.584 -0.734 0.000 1.229 78 A CA -0.656 50.926 52.037 -0.757 0.000 0.851 78 A CB 0.209 18.489 19.000 -1.200 0.000 1.165 78 A HN 0.800 nan 8.150 nan 0.000 0.513 79 H N 2.901 121.956 119.070 -0.025 0.000 2.556 79 H HA 0.360 4.916 4.556 -0.000 0.000 0.310 79 H C -0.644 174.702 175.328 0.030 0.000 1.057 79 H CA -0.189 55.833 56.048 -0.044 0.000 1.264 79 H CB 1.024 30.784 29.762 -0.003 0.000 1.404 79 H HN 0.522 nan 8.280 nan 0.000 0.462 80 I N 2.132 122.711 120.570 0.015 0.000 2.331 80 I HA 0.052 4.222 4.170 -0.000 0.000 0.292 80 I C 0.411 176.590 176.117 0.104 0.000 0.998 80 I CA -0.277 61.055 61.300 0.054 0.000 1.267 80 I CB 1.052 39.013 38.000 -0.065 0.000 1.386 80 I HN 0.355 nan 8.210 nan 0.000 0.476 81 S N 4.750 120.543 115.700 0.155 0.000 2.400 81 S HA 0.138 4.608 4.470 -0.000 0.000 0.295 81 S C -0.359 174.294 174.600 0.089 0.000 1.113 81 S CA -0.236 58.072 58.200 0.180 0.000 1.064 81 S CB -0.367 62.947 63.200 0.190 0.000 0.990 81 S HN 0.416 nan 8.310 nan 0.000 0.502 82 H N 2.287 121.309 119.070 -0.081 0.000 2.641 82 H HA 0.644 5.200 4.556 -0.000 0.000 0.295 82 H C 0.404 175.436 175.328 -0.492 0.000 1.070 82 H CA 0.783 56.708 56.048 -0.204 0.000 1.257 82 H CB -0.050 29.642 29.762 -0.117 0.000 1.393 82 H HN 0.807 nan 8.280 nan 0.000 0.464 83 G N 4.061 112.248 108.800 -1.022 0.000 2.350 83 G HA2 0.013 3.972 3.960 -0.000 0.000 0.276 83 G HA3 0.013 3.972 3.960 -0.000 0.000 0.276 83 G C -3.009 171.499 174.900 -0.654 0.000 1.313 83 G CA -0.989 43.282 45.100 -1.382 0.000 0.903 83 G HN 0.452 nan 8.290 nan 0.000 0.490 84 P HA 0.328 nan 4.420 nan 0.000 0.273 84 P C 1.074 178.292 177.300 -0.137 0.000 1.250 84 P CA -0.242 62.795 63.100 -0.106 0.000 0.793 84 P CB 1.151 32.817 31.700 -0.055 0.000 1.011 85 V N 1.225 121.085 119.914 -0.089 0.000 2.809 85 V HA -0.081 4.038 4.120 -0.000 0.000 0.256 85 V C 2.007 177.961 176.094 -0.234 0.000 1.080 85 V CA 2.518 64.744 62.300 -0.124 0.000 1.102 85 V CB -1.407 30.368 31.823 -0.081 0.000 0.705 85 V HN 0.740 nan 8.190 nan 0.000 0.475 86 G N -0.446 108.205 108.800 -0.248 0.000 2.552 86 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.216 86 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.216 86 G C 1.763 176.292 174.900 -0.618 0.000 1.240 86 G CA 1.402 46.198 45.100 -0.506 0.000 0.796 86 G HN 0.563 nan 8.290 nan 0.000 0.568 87 C N 0.960 120.091 119.300 -0.282 0.000 2.353 87 C HA -0.100 4.360 4.460 -0.000 0.000 0.272 87 C C 3.212 178.124 174.990 -0.130 0.000 1.165 87 C CA 0.903 59.767 59.018 -0.257 0.000 1.786 87 C CB -1.491 25.793 27.740 -0.760 0.000 2.071 87 C HN 0.531 nan 8.230 nan 0.000 0.451 88 G N -0.860 107.860 108.800 -0.133 0.000 2.422 88 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 88 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 88 G C 1.555 176.413 174.900 -0.070 0.000 1.140 88 G CA 1.103 46.210 45.100 0.012 0.000 0.775 88 G HN 0.610 nan 8.290 nan 0.000 0.545 89 Q N -0.338 119.316 119.800 -0.243 0.000 2.083 89 Q HA -0.038 4.301 4.340 -0.000 0.000 0.198 89 Q C 2.182 178.078 176.000 -0.173 0.000 0.969 89 Q CA 1.197 56.847 55.803 -0.255 0.000 0.838 89 Q CB -0.377 28.126 28.738 -0.392 0.000 0.900 89 Q HN 0.558 nan 8.270 nan 0.000 0.436 90 Y N -0.082 120.237 120.300 0.031 0.000 2.293 90 Y HA -0.055 4.495 4.550 -0.000 0.000 0.291 90 Y C 2.325 178.262 175.900 0.062 0.000 1.137 90 Y CA 1.183 59.307 58.100 0.040 0.000 1.202 90 Y CB -0.690 37.788 38.460 0.031 0.000 0.990 90 Y HN 0.272 nan 8.280 nan 0.000 0.537 91 S N -0.124 115.689 115.700 0.189 0.000 2.577 91 S HA 0.084 4.554 4.470 -0.000 0.000 0.219 91 S C 0.813 175.476 174.600 0.105 0.000 0.962 91 S CA -0.644 57.653 58.200 0.162 0.000 0.921 91 S CB -0.329 63.003 63.200 0.220 0.000 0.789 91 S HN 0.290 nan 8.310 nan 0.000 0.497 92 R N 1.773 122.318 120.500 0.076 0.000 2.345 92 R HA 0.400 4.739 4.340 -0.000 0.000 0.331 92 R C 0.710 177.051 176.300 0.068 0.000 1.067 92 R CA 0.727 56.858 56.100 0.051 0.000 0.962 92 R CB -0.555 29.754 30.300 0.014 0.000 0.987 92 R HN 0.502 nan 8.270 nan 0.000 0.451 93 A N 3.055 125.923 122.820 0.080 0.000 2.860 93 A HA -0.197 4.123 4.320 -0.000 0.000 0.267 93 A C 1.137 178.786 177.584 0.109 0.000 1.421 93 A CA 1.112 53.209 52.037 0.100 0.000 0.831 93 A CB -2.051 17.002 19.000 0.087 0.000 1.041 93 A HN 0.954 nan 8.150 nan 0.000 0.623 94 G N -1.096 107.766 108.800 0.104 0.000 2.539 94 G HA2 0.240 4.200 3.960 -0.000 0.000 0.215 94 G HA3 0.240 4.200 3.960 -0.000 0.000 0.215 94 G C 0.666 175.628 174.900 0.102 0.000 1.141 94 G CA 0.773 45.941 45.100 0.112 0.000 0.806 94 G HN 0.843 nan 8.290 nan 0.000 0.533 95 R N 0.553 121.102 120.500 0.081 0.000 2.294 95 R HA 0.399 4.739 4.340 -0.000 0.000 0.319 95 R C -0.103 176.246 176.300 0.082 0.000 0.984 95 R CA -0.669 55.458 56.100 0.046 0.000 0.861 95 R CB 0.587 30.892 30.300 0.008 0.000 1.104 95 R HN -0.009 nan 8.270 nan 0.000 0.451 96 R N 3.409 123.936 120.500 0.046 0.000 4.779 96 R HA 0.052 4.392 4.340 -0.000 0.000 0.217 96 R C -0.275 176.062 176.300 0.061 0.000 1.934 96 R CA -0.078 56.083 56.100 0.102 0.000 1.623 96 R CB -0.454 29.833 30.300 -0.021 0.000 1.364 96 R HN 0.613 nan 8.270 nan 0.000 0.799 97 N N 0.873 119.657 118.700 0.139 0.000 2.605 97 N HA -0.028 4.712 4.740 -0.000 0.000 0.258 97 N C -0.755 174.921 175.510 0.276 0.000 1.156 97 N CA -0.278 52.855 53.050 0.138 0.000 1.008 97 N CB 0.352 38.912 38.487 0.122 0.000 1.354 97 N HN 0.058 nan 8.380 nan 0.000 0.509 98 Y N 2.302 122.552 120.300 -0.083 0.000 2.578 98 Y HA 0.050 4.600 4.550 -0.000 0.000 0.339 98 Y C 0.296 176.162 175.900 -0.057 0.000 1.231 98 Y CA -0.625 57.394 58.100 -0.136 0.000 1.461 98 Y CB 0.096 38.391 38.460 -0.275 0.000 1.323 98 Y HN 0.487 nan 8.280 nan 0.000 0.590 99 Y N -1.616 118.777 120.300 0.155 0.000 2.638 99 Y HA 0.652 5.202 4.550 -0.000 0.000 0.335 99 Y C -0.845 175.254 175.900 0.332 0.000 1.155 99 Y CA -1.545 56.722 58.100 0.277 0.000 1.046 99 Y CB 0.914 39.468 38.460 0.157 0.000 1.303 99 Y HN 0.502 nan 8.280 nan 0.000 0.460 100 T N -0.491 114.355 114.554 0.487 0.000 2.888 100 T HA 0.937 5.287 4.350 -0.000 0.000 0.284 100 T C -0.028 174.847 174.700 0.291 0.000 1.017 100 T CA -0.027 62.206 62.100 0.223 0.000 1.022 100 T CB 1.246 70.171 68.868 0.095 0.000 1.013 100 T HN 1.994 nan 8.240 nan 0.000 0.465 101 G N 0.153 109.053 108.800 0.168 0.000 2.327 101 G HA2 0.419 4.379 3.960 -0.000 0.000 0.291 101 G HA3 0.419 4.379 3.960 -0.000 0.000 0.291 101 G C -1.791 173.152 174.900 0.072 0.000 1.290 101 G CA -0.474 44.706 45.100 0.133 0.000 0.857 101 G HN 1.018 nan 8.290 nan 0.000 0.520 102 V N 1.498 121.426 119.914 0.023 0.000 2.275 102 V HA 0.533 4.653 4.120 -0.000 0.000 0.272 102 V C 1.009 177.089 176.094 -0.022 0.000 1.028 102 V CA -0.180 62.123 62.300 0.006 0.000 0.810 102 V CB 0.751 32.575 31.823 0.002 0.000 1.043 102 V HN 1.009 nan 8.190 nan 0.000 0.453 103 S N 4.143 119.858 115.700 0.024 0.000 2.593 103 S HA 0.302 4.772 4.470 -0.000 0.000 0.300 103 S C 1.507 176.138 174.600 0.051 0.000 1.267 103 S CA 1.218 59.437 58.200 0.032 0.000 1.065 103 S CB 0.008 63.251 63.200 0.070 0.000 0.807 103 S HN 1.855 nan 8.310 nan 0.000 0.499 104 G N 2.691 111.532 108.800 0.067 0.000 2.179 104 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.260 104 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.260 104 G C 0.564 175.722 174.900 0.431 0.000 0.977 104 G CA 0.427 45.748 45.100 0.369 0.000 0.641 104 G HN 0.870 nan 8.290 nan 0.000 0.533 105 V N 0.453 120.434 119.914 0.110 0.000 3.001 105 V HA 0.231 4.350 4.120 -0.000 0.000 0.228 105 V C 1.824 177.938 176.094 0.034 0.000 1.204 105 V CA 1.901 64.285 62.300 0.141 0.000 1.247 105 V CB 0.357 32.221 31.823 0.068 0.000 1.093 105 V HN 0.460 nan 8.190 nan 0.000 0.504 106 D N 0.023 120.290 120.400 -0.221 0.000 2.469 106 D HA 0.121 4.761 4.640 -0.000 0.000 0.213 106 D C 0.401 176.349 176.300 -0.588 0.000 1.135 106 D CA 0.713 54.583 54.000 -0.218 0.000 0.834 106 D CB 0.461 41.239 40.800 -0.038 0.000 1.009 106 D HN 0.515 nan 8.370 nan 0.000 0.507 107 S N -0.806 114.295 115.700 -0.998 0.000 2.536 107 S HA 0.608 5.078 4.470 -0.000 0.000 0.271 107 S C -0.851 173.176 174.600 -0.954 0.000 1.134 107 S CA -0.844 56.838 58.200 -0.864 0.000 0.897 107 S CB 0.714 63.755 63.200 -0.266 0.000 1.094 107 S HN -0.038 nan 8.310 nan 0.000 0.473 108 F N 0.590 120.497 119.950 -0.071 0.000 2.772 108 F HA 0.435 4.962 4.527 -0.000 0.000 0.316 108 F C 1.907 177.684 175.800 -0.038 0.000 1.114 108 F CA -0.505 57.497 58.000 0.004 0.000 1.191 108 F CB 0.386 39.453 39.000 0.113 0.000 1.065 108 F HN 0.785 nan 8.300 nan 0.000 0.534 109 G N 0.165 108.919 108.800 -0.076 0.000 2.534 109 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 109 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 109 G C 1.515 176.501 174.900 0.142 0.000 1.128 109 G CA 1.431 46.540 45.100 0.014 0.000 0.784 109 G HN 0.367 nan 8.290 nan 0.000 0.542 110 T N -1.498 113.161 114.554 0.175 0.000 3.086 110 T HA 0.431 4.781 4.350 -0.000 0.000 0.250 110 T C 0.574 175.270 174.700 -0.007 0.000 1.074 110 T CA -0.440 61.727 62.100 0.112 0.000 0.988 110 T CB 0.149 69.097 68.868 0.134 0.000 0.988 110 T HN -0.085 nan 8.240 nan 0.000 0.530 111 L N 2.861 124.018 121.223 -0.109 0.000 2.395 111 L HA 0.495 4.835 4.340 -0.000 0.000 0.269 111 L C 0.240 176.846 176.870 -0.440 0.000 1.133 111 L CA -0.395 54.240 54.840 -0.343 0.000 0.812 111 L CB 0.770 42.407 42.059 -0.703 0.000 1.125 111 L HN 0.169 nan 8.230 nan 0.000 0.452 112 N N 2.103 120.561 118.700 -0.404 0.000 2.546 112 N HA 0.280 5.020 4.740 -0.000 0.000 0.238 112 N C -1.449 173.867 175.510 -0.324 0.000 0.984 112 N CA -0.344 52.542 53.050 -0.274 0.000 0.935 112 N CB 0.136 38.549 38.487 -0.122 0.000 1.122 112 N HN 0.162 nan 8.380 nan 0.000 0.510 113 F N 1.385 121.306 119.950 -0.049 0.000 2.411 113 F HA 0.445 4.972 4.527 -0.001 0.000 0.350 113 F C 1.285 177.069 175.800 -0.027 0.000 1.114 113 F CA -0.367 57.589 58.000 -0.073 0.000 1.135 113 F CB 1.635 40.546 39.000 -0.149 0.000 1.120 113 F HN 0.224 nan 8.300 nan 0.000 0.495 114 T N 0.050 114.705 114.554 0.168 0.000 2.868 114 T HA 0.365 4.715 4.350 -0.000 0.000 0.306 114 T C 0.367 175.147 174.700 0.132 0.000 1.224 114 T CA -0.359 61.808 62.100 0.112 0.000 1.012 114 T CB 1.298 70.192 68.868 0.044 0.000 1.221 114 T HN 0.554 nan 8.240 nan 0.000 0.499 115 S N 1.777 117.573 115.700 0.160 0.000 2.575 115 S HA 0.177 4.647 4.470 -0.000 0.000 0.215 115 S C 0.500 175.248 174.600 0.246 0.000 0.966 115 S CA 0.568 58.917 58.200 0.247 0.000 0.911 115 S CB -0.449 63.038 63.200 0.480 0.000 0.780 115 S HN 0.924 nan 8.310 nan 0.000 0.514 116 D N 1.134 121.619 120.400 0.142 0.000 2.810 116 D HA -0.195 4.445 4.640 -0.000 0.000 0.224 116 D C -0.945 175.488 176.300 0.222 0.000 1.222 116 D CA 0.308 54.380 54.000 0.120 0.000 0.698 116 D CB -1.850 39.002 40.800 0.086 0.000 0.961 116 D HN 0.279 nan 8.370 nan 0.000 0.403 117 F N 0.979 120.910 119.950 -0.032 0.000 2.602 117 F HA 0.178 4.704 4.527 -0.001 0.000 0.367 117 F C 1.537 177.322 175.800 -0.026 0.000 1.126 117 F CA 0.205 58.183 58.000 -0.037 0.000 1.321 117 F CB 0.494 39.448 39.000 -0.077 0.000 1.094 117 F HN 0.169 nan 8.300 nan 0.000 0.594 118 Q N 1.368 121.212 119.800 0.073 0.000 2.572 118 Q HA 0.176 4.516 4.340 -0.000 0.000 0.284 118 Q C 1.114 177.097 176.000 -0.028 0.000 1.091 118 Q CA -0.655 55.164 55.803 0.026 0.000 0.840 118 Q CB 0.913 29.659 28.738 0.014 0.000 1.433 118 Q HN 0.715 nan 8.270 nan 0.000 0.471 119 E N 0.779 120.961 120.200 -0.029 0.000 2.153 119 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 119 E C 1.633 178.160 176.600 -0.120 0.000 0.988 119 E CA 1.338 57.700 56.400 -0.064 0.000 0.811 119 E CB 0.209 29.877 29.700 -0.055 0.000 0.746 119 E HN 0.489 nan 8.360 nan 0.000 0.466 120 R N 0.310 120.756 120.500 -0.090 0.000 2.152 120 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 120 R C 1.252 177.488 176.300 -0.108 0.000 1.117 120 R CA 1.628 57.684 56.100 -0.072 0.000 0.981 120 R CB -0.250 30.100 30.300 0.083 0.000 0.870 120 R HN 0.128 nan 8.270 nan 0.000 0.451 121 D N 1.290 121.563 120.400 -0.212 0.000 2.149 121 D HA -0.064 4.576 4.640 -0.000 0.000 0.201 121 D C 2.082 178.124 176.300 -0.430 0.000 0.972 121 D CA 0.833 54.568 54.000 -0.443 0.000 0.835 121 D CB 0.012 40.270 40.800 -0.903 0.000 0.966 121 D HN 0.206 nan 8.370 nan 0.000 0.476 122 I N 0.920 121.319 120.570 -0.285 0.000 2.202 122 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 122 I C 2.547 178.553 176.117 -0.185 0.000 1.091 122 I CA 0.685 61.891 61.300 -0.157 0.000 1.368 122 I CB -0.969 36.984 38.000 -0.079 0.000 1.058 122 I HN -0.094 nan 8.210 nan 0.000 0.410 123 V N 0.176 119.916 119.914 -0.290 0.000 2.379 123 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 123 V C 1.955 177.747 176.094 -0.504 0.000 1.044 123 V CA 1.715 63.733 62.300 -0.470 0.000 1.036 123 V CB -0.511 30.876 31.823 -0.727 0.000 0.664 123 V HN 0.193 nan 8.190 nan 0.000 0.453 124 F N -0.008 119.891 119.950 -0.084 0.000 2.678 124 F HA 0.587 5.114 4.527 -0.000 0.000 0.305 124 F C 1.201 176.954 175.800 -0.077 0.000 1.090 124 F CA 0.145 58.103 58.000 -0.070 0.000 1.272 124 F CB -0.175 38.785 39.000 -0.068 0.000 1.060 124 F HN 0.227 nan 8.300 nan 0.000 0.576 125 G N 0.037 108.842 108.800 0.008 0.000 2.692 125 G HA2 0.106 4.065 3.960 -0.000 0.000 0.686 125 G HA3 0.106 4.065 3.960 -0.000 0.000 0.686 125 G C 0.585 175.438 174.900 -0.079 0.000 1.243 125 G CA -0.580 44.509 45.100 -0.018 0.000 0.782 125 G HN 0.537 nan 8.290 nan 0.000 0.625 126 G N -0.599 108.156 108.800 -0.075 0.000 3.337 126 G HA2 0.394 4.354 3.960 -0.000 0.000 0.246 126 G HA3 0.394 4.354 3.960 -0.000 0.000 0.246 126 G C 0.824 175.827 174.900 0.171 0.000 1.131 126 G CA 1.168 46.239 45.100 -0.049 0.000 0.773 126 G HN 0.612 nan 8.290 nan 0.000 0.544 127 D N 1.256 121.733 120.400 0.127 0.000 2.144 127 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 127 D C 2.247 178.578 176.300 0.052 0.000 0.978 127 D CA 0.817 54.877 54.000 0.100 0.000 0.833 127 D CB 0.188 41.030 40.800 0.070 0.000 0.961 127 D HN 0.290 nan 8.370 nan 0.000 0.470 128 K N 0.519 120.940 120.400 0.035 0.000 2.103 128 K HA -0.058 4.261 4.320 -0.000 0.000 0.204 128 K C 2.040 178.651 176.600 0.020 0.000 1.052 128 K CA 0.594 56.889 56.287 0.014 0.000 0.945 128 K CB 0.118 32.617 32.500 -0.003 0.000 0.722 128 K HN -0.013 nan 8.250 nan 0.000 0.443 129 K N 1.043 121.466 120.400 0.039 0.000 2.097 129 K HA -0.129 4.190 4.320 -0.000 0.000 0.205 129 K C 2.087 178.732 176.600 0.074 0.000 1.050 129 K CA 0.761 57.083 56.287 0.058 0.000 0.938 129 K CB -0.000 32.542 32.500 0.070 0.000 0.718 129 K HN -0.003 nan 8.250 nan 0.000 0.442 130 L N 0.724 121.998 121.223 0.086 0.000 2.056 130 L HA -0.126 4.213 4.340 -0.000 0.000 0.207 130 L C 2.271 179.104 176.870 -0.062 0.000 1.078 130 L CA 1.809 56.632 54.840 -0.029 0.000 0.749 130 L CB -0.809 41.141 42.059 -0.181 0.000 0.901 130 L HN 0.116 nan 8.230 nan 0.000 0.433 131 S N -0.765 114.914 115.700 -0.037 0.000 2.356 131 S HA -0.257 4.213 4.470 -0.000 0.000 0.223 131 S C 2.159 176.739 174.600 -0.033 0.000 1.032 131 S CA 1.694 59.869 58.200 -0.041 0.000 1.005 131 S CB -0.299 62.886 63.200 -0.025 0.000 0.867 131 S HN 0.476 nan 8.310 nan 0.000 0.449 132 K N 1.281 121.672 120.400 -0.015 0.000 2.148 132 K HA 0.085 4.405 4.320 -0.000 0.000 0.204 132 K C 2.068 178.664 176.600 -0.007 0.000 1.050 132 K CA 1.195 57.477 56.287 -0.009 0.000 0.942 132 K CB -0.669 31.833 32.500 0.003 0.000 0.724 132 K HN 0.491 nan 8.250 nan 0.000 0.446 133 L N 0.177 121.398 121.223 -0.004 0.000 2.017 133 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 133 L C 2.006 178.849 176.870 -0.045 0.000 1.073 133 L CA 1.546 56.383 54.840 -0.004 0.000 0.745 133 L CB -0.210 41.855 42.059 0.011 0.000 0.894 133 L HN 0.214 nan 8.230 nan 0.000 0.432 134 I N 0.001 120.523 120.570 -0.079 0.000 2.286 134 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 134 I C 2.411 178.479 176.117 -0.080 0.000 1.115 134 I CA 1.385 62.618 61.300 -0.112 0.000 1.392 134 I CB -0.334 37.588 38.000 -0.129 0.000 1.065 134 I HN 0.356 nan 8.210 nan 0.000 0.418 135 E N 0.754 120.924 120.200 -0.051 0.000 2.077 135 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 135 E C 2.041 178.627 176.600 -0.024 0.000 0.989 135 E CA 1.323 57.702 56.400 -0.036 0.000 0.800 135 E CB -0.137 29.547 29.700 -0.025 0.000 0.746 135 E HN 0.547 nan 8.360 nan 0.000 0.452 136 E N 0.583 120.778 120.200 -0.009 0.000 2.150 136 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 136 E C 2.052 178.677 176.600 0.041 0.000 0.985 136 E CA 0.797 57.206 56.400 0.015 0.000 0.814 136 E CB -0.117 29.604 29.700 0.035 0.000 0.752 136 E HN 0.248 nan 8.360 nan 0.000 0.466 137 M N 1.073 120.687 119.600 0.023 0.000 2.065 137 M HA -0.248 4.232 4.480 -0.000 0.000 0.259 137 M C 2.221 178.555 176.300 0.057 0.000 1.069 137 M CA 1.837 57.169 55.300 0.054 0.000 1.110 137 M CB 0.072 32.558 32.600 -0.191 0.000 1.328 137 M HN -0.096 nan 8.290 nan 0.000 0.405 138 E N 0.399 120.578 120.200 -0.035 0.000 2.110 138 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 138 E C 1.794 178.380 176.600 -0.024 0.000 0.988 138 E CA 1.460 57.837 56.400 -0.038 0.000 0.804 138 E CB -0.490 29.179 29.700 -0.052 0.000 0.745 138 E HN 0.554 nan 8.360 nan 0.000 0.458 139 L N -0.184 121.022 121.223 -0.028 0.000 2.083 139 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 139 L C 1.872 178.684 176.870 -0.097 0.000 1.083 139 L CA 1.635 56.447 54.840 -0.046 0.000 0.752 139 L CB -0.132 41.905 42.059 -0.037 0.000 0.899 139 L HN 0.268 nan 8.230 nan 0.000 0.433 140 L N -2.228 118.912 121.223 -0.138 0.000 2.513 140 L HA 0.107 4.447 4.340 -0.000 0.000 0.222 140 L C -0.047 176.348 176.870 -0.792 0.000 1.096 140 L CA -0.025 54.556 54.840 -0.430 0.000 0.857 140 L CB 0.152 41.947 42.059 -0.440 0.000 1.026 140 L HN 0.081 nan 8.230 nan 0.000 0.469 141 F N -0.194 119.747 119.950 -0.016 0.000 2.584 141 F HA 0.311 4.838 4.527 -0.000 0.000 0.328 141 F C -1.660 174.109 175.800 -0.053 0.000 1.407 141 F CA -1.616 56.377 58.000 -0.012 0.000 1.145 141 F CB 0.453 39.356 39.000 -0.160 0.000 1.440 141 F HN -0.169 nan 8.300 nan 0.000 0.580 142 P HA -0.077 nan 4.420 nan 0.000 0.223 142 P C 1.022 178.372 177.300 0.083 0.000 1.151 142 P CA 1.143 64.272 63.100 0.049 0.000 0.787 142 P CB 0.503 32.218 31.700 0.025 0.000 0.788 143 L N 0.280 121.610 121.223 0.177 0.000 2.629 143 L HA 0.111 4.451 4.340 -0.000 0.000 0.230 143 L C 1.036 178.067 176.870 0.269 0.000 1.151 143 L CA -0.138 54.827 54.840 0.209 0.000 0.924 143 L CB -1.156 41.039 42.059 0.226 0.000 1.137 143 L HN -0.002 nan 8.230 nan 0.000 0.457 144 T N -3.069 111.563 114.554 0.130 0.000 2.937 144 T HA 0.032 4.382 4.350 -0.000 0.000 0.316 144 T C 1.121 175.832 174.700 0.018 0.000 1.079 144 T CA -0.372 61.710 62.100 -0.029 0.000 1.131 144 T CB 1.292 69.930 68.868 -0.384 0.000 1.000 144 T HN 0.033 nan 8.240 nan 0.000 0.549 145 K N 1.432 121.852 120.400 0.034 0.000 2.323 145 K HA 0.287 4.607 4.320 -0.000 0.000 0.197 145 K C 1.096 177.679 176.600 -0.028 0.000 1.043 145 K CA 0.560 56.858 56.287 0.019 0.000 0.997 145 K CB 0.310 32.838 32.500 0.048 0.000 0.807 145 K HN 0.933 nan 8.250 nan 0.000 0.497 146 G N 0.287 109.035 108.800 -0.087 0.000 2.523 146 G HA2 0.563 4.523 3.960 -0.000 0.000 0.291 146 G HA3 0.563 4.523 3.960 -0.000 0.000 0.291 146 G C -1.629 173.137 174.900 -0.224 0.000 1.450 146 G CA -0.770 44.260 45.100 -0.116 0.000 0.790 146 G HN -0.027 nan 8.290 nan 0.000 0.496 147 I N 0.769 121.197 120.570 -0.237 0.000 2.582 147 I HA 0.561 4.730 4.170 -0.000 0.000 0.292 147 I C 0.130 176.066 176.117 -0.301 0.000 1.066 147 I CA -0.844 60.257 61.300 -0.332 0.000 1.053 147 I CB 2.857 40.662 38.000 -0.325 0.000 1.241 147 I HN 0.700 nan 8.210 nan 0.000 0.421 148 T N 3.434 117.799 114.554 -0.315 0.000 2.912 148 T HA 0.767 5.116 4.350 -0.000 0.000 0.288 148 T C -0.641 173.886 174.700 -0.289 0.000 1.030 148 T CA -0.655 61.249 62.100 -0.327 0.000 1.020 148 T CB 1.691 70.333 68.868 -0.377 0.000 1.056 148 T HN 0.338 nan 8.240 nan 0.000 0.480 149 I N 2.751 123.121 120.570 -0.332 0.000 2.390 149 I HA 0.262 4.432 4.170 -0.000 0.000 0.283 149 I C -0.136 175.861 176.117 -0.200 0.000 1.016 149 I CA -0.780 60.370 61.300 -0.250 0.000 1.151 149 I CB 1.627 39.452 38.000 -0.291 0.000 1.293 149 I HN 0.460 nan 8.210 nan 0.000 0.458 150 Q N 4.980 124.726 119.800 -0.090 0.000 2.421 150 Q HA 0.341 4.680 4.340 -0.000 0.000 0.242 150 Q C -0.370 175.687 176.000 0.094 0.000 1.024 150 Q CA -0.299 55.486 55.803 -0.030 0.000 0.891 150 Q CB 1.531 30.258 28.738 -0.017 0.000 1.222 150 Q HN 0.528 nan 8.270 nan 0.000 0.483 151 S N 2.630 118.356 115.700 0.045 0.000 2.533 151 S HA 0.088 4.557 4.470 -0.000 0.000 0.282 151 S C 0.377 174.982 174.600 0.009 0.000 1.304 151 S CA -0.181 58.040 58.200 0.034 0.000 1.063 151 S CB 0.750 63.952 63.200 0.003 0.000 0.881 151 S HN 0.378 nan 8.310 nan 0.000 0.493 152 E N 1.075 121.196 120.200 -0.131 0.000 2.322 152 E HA 0.194 4.544 4.350 -0.000 0.000 0.257 152 E C 0.895 177.411 176.600 -0.140 0.000 1.155 152 E CA -0.830 55.435 56.400 -0.225 0.000 0.936 152 E CB 0.361 29.830 29.700 -0.385 0.000 1.130 152 E HN 0.591 nan 8.360 nan 0.000 0.465 153 C N 1.278 120.531 119.300 -0.078 0.000 2.349 153 C HA -0.164 4.296 4.460 -0.000 0.000 0.274 153 C C -0.414 174.676 174.990 0.167 0.000 1.178 153 C CA 1.123 60.217 59.018 0.127 0.000 1.769 153 C CB -1.627 26.201 27.740 0.146 0.000 2.047 153 C HN 0.722 nan 8.230 nan 0.000 0.448 154 P HA -0.039 nan 4.420 nan 0.000 0.220 154 P C 1.592 178.954 177.300 0.104 0.000 1.148 154 P CA 1.216 64.357 63.100 0.068 0.000 0.803 154 P CB -0.233 31.516 31.700 0.082 0.000 0.782 155 V N 0.212 120.149 119.914 0.039 0.000 2.255 155 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 155 V C 2.607 178.781 176.094 0.132 0.000 1.051 155 V CA 2.604 64.954 62.300 0.084 0.000 1.018 155 V CB -1.935 29.889 31.823 0.002 0.000 0.641 155 V HN 0.182 nan 8.190 nan 0.000 0.445 156 G N -0.642 108.256 108.800 0.162 0.000 2.430 156 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 156 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 156 G C 1.557 176.544 174.900 0.145 0.000 1.146 156 G CA 0.432 45.639 45.100 0.178 0.000 0.793 156 G HN 0.464 nan 8.290 nan 0.000 0.537 157 L N 0.823 122.123 121.223 0.127 0.000 2.191 157 L HA 0.005 4.345 4.340 -0.000 0.000 0.212 157 L C 2.515 179.393 176.870 0.013 0.000 1.103 157 L CA 0.909 55.751 54.840 0.004 0.000 0.769 157 L CB -0.318 41.702 42.059 -0.065 0.000 0.908 157 L HN 0.432 nan 8.230 nan 0.000 0.438 158 I N -3.948 116.651 120.570 0.049 0.000 3.883 158 I HA 0.379 4.549 4.170 -0.000 0.000 0.326 158 I C 1.225 177.368 176.117 0.042 0.000 1.283 158 I CA 0.481 61.802 61.300 0.035 0.000 1.161 158 I CB -0.037 37.989 38.000 0.044 0.000 1.012 158 I HN 0.188 nan 8.210 nan 0.000 0.421 159 G N 1.403 110.236 108.800 0.055 0.000 2.136 159 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 159 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 159 G C -0.289 174.651 174.900 0.068 0.000 0.989 159 G CA 0.170 45.303 45.100 0.055 0.000 0.682 159 G HN 0.496 nan 8.290 nan 0.000 0.522 160 D N 0.309 120.764 120.400 0.092 0.000 2.368 160 D HA 0.418 5.058 4.640 -0.000 0.000 0.240 160 D C 0.078 176.434 176.300 0.094 0.000 1.169 160 D CA 0.248 54.313 54.000 0.108 0.000 0.906 160 D CB 0.904 41.806 40.800 0.170 0.000 1.187 160 D HN 0.142 nan 8.370 nan 0.000 0.435 161 D N 1.073 121.523 120.400 0.083 0.000 2.434 161 D HA 0.112 4.752 4.640 -0.000 0.000 0.275 161 D C 1.102 177.433 176.300 0.051 0.000 1.172 161 D CA -0.473 53.565 54.000 0.063 0.000 0.916 161 D CB -0.120 40.711 40.800 0.052 0.000 1.041 161 D HN 0.400 nan 8.370 nan 0.000 0.501 162 I N -0.658 119.939 120.570 0.044 0.000 3.001 162 I HA -0.039 4.131 4.170 -0.000 0.000 0.268 162 I C 1.183 177.270 176.117 -0.049 0.000 1.267 162 I CA 0.329 61.624 61.300 -0.009 0.000 1.472 162 I CB 0.059 38.040 38.000 -0.032 0.000 1.089 162 I HN -0.033 nan 8.210 nan 0.000 0.468 163 S N 1.722 117.419 115.700 -0.005 0.000 2.395 163 S HA 0.093 4.563 4.470 -0.000 0.000 0.225 163 S C 2.329 176.976 174.600 0.077 0.000 1.027 163 S CA 1.054 59.276 58.200 0.037 0.000 0.965 163 S CB -0.234 63.044 63.200 0.130 0.000 0.812 163 S HN 0.674 nan 8.310 nan 0.000 0.482 164 A N 1.550 124.404 122.820 0.056 0.000 1.877 164 A HA -0.046 4.273 4.320 -0.000 0.000 0.216 164 A C 2.333 179.934 177.584 0.029 0.000 1.186 164 A CA 1.559 53.626 52.037 0.050 0.000 0.620 164 A CB -1.007 18.018 19.000 0.040 0.000 0.822 164 A HN 0.328 nan 8.150 nan 0.000 0.443 165 V N -0.026 119.890 119.914 0.002 0.000 2.287 165 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 165 V C 3.063 179.133 176.094 -0.040 0.000 1.053 165 V CA 2.025 64.311 62.300 -0.024 0.000 1.027 165 V CB -1.357 30.436 31.823 -0.050 0.000 0.646 165 V HN 0.621 nan 8.190 nan 0.000 0.447 166 A N 0.249 123.029 122.820 -0.066 0.000 1.940 166 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 166 A C 2.045 179.645 177.584 0.027 0.000 1.176 166 A CA 2.404 54.386 52.037 -0.092 0.000 0.631 166 A CB -0.899 17.952 19.000 -0.249 0.000 0.814 166 A HN 0.699 nan 8.150 nan 0.000 0.446 167 N N -0.130 118.634 118.700 0.106 0.000 2.120 167 N HA -0.047 4.692 4.740 -0.000 0.000 0.188 167 N C 1.928 177.478 175.510 0.066 0.000 1.024 167 N CA 1.153 54.288 53.050 0.141 0.000 0.852 167 N CB -0.236 38.338 38.487 0.145 0.000 1.003 167 N HN 0.502 nan 8.380 nan 0.000 0.424 168 A N 0.260 123.101 122.820 0.035 0.000 1.897 168 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 168 A C 2.275 179.861 177.584 0.002 0.000 1.181 168 A CA 1.287 53.333 52.037 0.015 0.000 0.620 168 A CB -0.486 18.518 19.000 0.007 0.000 0.821 168 A HN 0.169 nan 8.150 nan 0.000 0.443 169 S N -0.423 115.269 115.700 -0.013 0.000 2.402 169 S HA -0.115 4.355 4.470 -0.000 0.000 0.229 169 S C 2.274 176.860 174.600 -0.024 0.000 1.021 169 S CA 1.319 59.500 58.200 -0.032 0.000 0.974 169 S CB -0.276 62.886 63.200 -0.064 0.000 0.800 169 S HN 0.672 nan 8.310 nan 0.000 0.484 170 S N 1.279 116.978 115.700 -0.002 0.000 2.382 170 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 170 S C 2.052 176.662 174.600 0.016 0.000 1.027 170 S CA 1.185 59.394 58.200 0.015 0.000 0.991 170 S CB -0.155 63.086 63.200 0.068 0.000 0.823 170 S HN 0.415 nan 8.310 nan 0.000 0.469 171 K N 0.938 121.350 120.400 0.020 0.000 2.057 171 K HA 0.215 4.535 4.320 -0.000 0.000 0.206 171 K C 2.494 179.095 176.600 0.003 0.000 1.050 171 K CA 1.002 57.297 56.287 0.013 0.000 0.935 171 K CB -1.230 31.278 32.500 0.014 0.000 0.715 171 K HN 0.603 nan 8.250 nan 0.000 0.439 172 A N 0.687 123.505 122.820 -0.004 0.000 1.898 172 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 172 A C 2.213 179.789 177.584 -0.014 0.000 1.181 172 A CA 1.436 53.467 52.037 -0.010 0.000 0.620 172 A CB -0.415 18.576 19.000 -0.016 0.000 0.819 172 A HN 0.354 nan 8.150 nan 0.000 0.442 173 L N -1.860 119.352 121.223 -0.020 0.000 2.307 173 L HA 0.002 4.342 4.340 -0.000 0.000 0.211 173 L C 0.487 177.349 176.870 -0.014 0.000 1.099 173 L CA 0.660 55.486 54.840 -0.024 0.000 0.816 173 L CB -0.204 41.829 42.059 -0.042 0.000 0.952 173 L HN 0.380 nan 8.230 nan 0.000 0.455 174 D N 1.235 121.632 120.400 -0.005 0.000 2.775 174 D HA -0.171 4.469 4.640 -0.000 0.000 0.235 174 D C -0.098 176.204 176.300 0.003 0.000 1.120 174 D CA 0.919 54.921 54.000 0.003 0.000 0.708 174 D CB -0.544 40.258 40.800 0.005 0.000 1.084 174 D HN 0.320 nan 8.370 nan 0.000 0.434 175 K N -0.492 119.906 120.400 -0.003 0.000 2.512 175 K HA 0.554 4.874 4.320 -0.000 0.000 0.263 175 K C -2.723 173.877 176.600 0.000 0.000 0.966 175 K CA -1.868 54.415 56.287 -0.006 0.000 0.851 175 K CB 2.100 34.580 32.500 -0.033 0.000 1.395 175 K HN -0.207 nan 8.250 nan 0.000 0.440 176 P HA 0.079 nan 4.420 nan 0.000 0.271 176 P C -1.091 176.193 177.300 -0.027 0.000 1.220 176 P CA -0.297 62.824 63.100 0.034 0.000 0.768 176 P CB 0.554 32.286 31.700 0.053 0.000 0.848 177 V N 5.951 125.848 119.914 -0.029 0.000 2.409 177 V HA 0.364 4.484 4.120 -0.000 0.000 0.290 177 V C 0.112 176.063 176.094 -0.238 0.000 1.017 177 V CA -0.322 61.896 62.300 -0.136 0.000 0.841 177 V CB 1.267 33.016 31.823 -0.123 0.000 1.003 177 V HN 0.403 nan 8.190 nan 0.000 0.426 178 I N 7.870 128.217 120.570 -0.372 0.000 2.354 178 I HA 0.392 4.561 4.170 -0.000 0.000 0.286 178 I C -2.342 173.321 176.117 -0.758 0.000 1.007 178 I CA -1.968 58.932 61.300 -0.666 0.000 1.167 178 I CB 2.576 40.315 38.000 -0.435 0.000 1.320 178 I HN 0.394 nan 8.210 nan 0.000 0.458 179 P HA 0.202 nan 4.420 nan 0.000 0.286 179 P C -0.824 176.165 177.300 -0.518 0.000 1.269 179 P CA -0.208 62.521 63.100 -0.619 0.000 0.787 179 P CB 1.693 33.077 31.700 -0.527 0.000 0.920 180 V N 5.649 125.352 119.914 -0.352 0.000 2.444 180 V HA 0.356 4.476 4.120 -0.000 0.000 0.294 180 V C 0.846 176.858 176.094 -0.136 0.000 1.022 180 V CA -0.650 61.503 62.300 -0.245 0.000 0.850 180 V CB 1.631 33.282 31.823 -0.286 0.000 0.992 180 V HN 0.405 nan 8.190 nan 0.000 0.426 181 R N 2.975 123.418 120.500 -0.095 0.000 4.071 181 R HA 0.233 4.573 4.340 -0.000 0.000 0.220 181 R C 0.373 176.612 176.300 -0.101 0.000 1.614 181 R CA -0.213 55.842 56.100 -0.075 0.000 1.505 181 R CB -0.079 30.191 30.300 -0.049 0.000 1.384 181 R HN 0.903 nan 8.270 nan 0.000 0.758 182 C N -0.882 118.364 119.300 -0.089 0.000 2.422 182 C HA 0.330 4.790 4.460 -0.000 0.000 0.301 182 C C 0.033 174.958 174.990 -0.109 0.000 1.444 182 C CA -1.294 57.669 59.018 -0.093 0.000 1.771 182 C CB -1.283 26.432 27.740 -0.041 0.000 2.834 182 C HN 0.441 nan 8.230 nan 0.000 0.545 183 E N 0.940 120.996 120.200 -0.239 0.000 2.452 183 E HA 0.354 4.704 4.350 -0.000 0.000 0.261 183 E C 1.539 177.878 176.600 -0.434 0.000 0.987 183 E CA 0.911 57.094 56.400 -0.362 0.000 0.926 183 E CB 0.600 29.923 29.700 -0.628 0.000 0.934 183 E HN 0.609 nan 8.360 nan 0.000 0.452 184 G N 2.405 111.076 108.800 -0.215 0.000 2.470 184 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 184 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 184 G C 1.040 175.877 174.900 -0.104 0.000 1.121 184 G CA 0.664 45.693 45.100 -0.118 0.000 0.766 184 G HN 0.652 nan 8.290 nan 0.000 0.553 185 F N 0.606 120.551 119.950 -0.009 0.000 2.604 185 F HA 0.381 4.908 4.527 0.000 0.000 0.298 185 F C 1.188 176.985 175.800 -0.006 0.000 1.131 185 F CA -0.885 57.111 58.000 -0.007 0.000 1.457 185 F CB -0.208 38.786 39.000 -0.010 0.000 1.095 185 F HN -0.138 nan 8.300 nan 0.000 0.574 186 R N 1.418 121.657 120.500 -0.434 0.000 2.490 186 R HA 0.447 4.787 4.340 -0.000 0.000 0.280 186 R C 1.009 177.253 176.300 -0.095 0.000 1.077 186 R CA 0.321 56.291 56.100 -0.217 0.000 1.065 186 R CB 0.331 30.434 30.300 -0.329 0.000 1.003 186 R HN 0.499 nan 8.270 nan 0.000 0.470 187 G N 0.357 109.136 108.800 -0.035 0.000 2.601 187 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.252 187 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.252 187 G C 0.353 175.257 174.900 0.007 0.000 1.294 187 G CA -0.026 45.062 45.100 -0.021 0.000 0.912 187 G HN 0.768 nan 8.290 nan 0.000 0.574 188 V N -3.610 116.310 119.914 0.011 0.000 3.382 188 V HA 0.710 4.829 4.120 -0.000 0.000 0.296 188 V C 0.611 176.734 176.094 0.049 0.000 1.529 188 V CA 1.628 63.953 62.300 0.042 0.000 1.048 188 V CB -0.236 31.625 31.823 0.062 0.000 0.878 188 V HN 2.623 nan 8.190 nan 0.000 0.442 189 S N -0.922 114.776 115.700 -0.003 0.000 2.671 189 S HA 0.319 4.789 4.470 -0.000 0.000 0.270 189 S C 0.162 174.640 174.600 -0.204 0.000 1.166 189 S CA 0.031 58.212 58.200 -0.031 0.000 0.868 189 S CB 1.358 64.601 63.200 0.071 0.000 1.190 189 S HN 0.031 nan 8.310 nan 0.000 0.494 190 Q N 1.088 120.636 119.800 -0.419 0.000 2.181 190 Q HA -0.001 4.338 4.340 -0.000 0.000 0.205 190 Q C 2.183 177.652 176.000 -0.885 0.000 0.980 190 Q CA 1.869 57.273 55.803 -0.664 0.000 0.862 190 Q CB -0.552 27.631 28.738 -0.925 0.000 0.905 190 Q HN 0.657 nan 8.270 nan 0.000 0.429 191 S N 0.123 115.316 115.700 -0.845 0.000 2.365 191 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 191 S C 1.696 176.117 174.600 -0.297 0.000 1.039 191 S CA 1.263 59.119 58.200 -0.574 0.000 1.033 191 S CB -0.288 62.958 63.200 0.076 0.000 0.887 191 S HN 0.402 nan 8.310 nan 0.000 0.447 192 L N 1.490 122.618 121.223 -0.158 0.000 2.265 192 L HA 0.130 4.470 4.340 -0.000 0.000 0.215 192 L C 2.253 179.044 176.870 -0.131 0.000 1.117 192 L CA 1.655 56.442 54.840 -0.089 0.000 0.782 192 L CB -1.101 40.913 42.059 -0.075 0.000 0.914 192 L HN 0.411 nan 8.230 nan 0.000 0.441 193 G N -1.596 107.081 108.800 -0.205 0.000 2.418 193 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 193 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 193 G C 1.322 176.185 174.900 -0.062 0.000 1.158 193 G CA 1.118 46.129 45.100 -0.149 0.000 0.771 193 G HN 0.601 nan 8.290 nan 0.000 0.545 194 H N -1.272 117.735 119.070 -0.105 0.000 2.319 194 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 194 H C 2.304 177.577 175.328 -0.091 0.000 1.092 194 H CA 1.406 57.413 56.048 -0.068 0.000 1.302 194 H CB -0.232 29.542 29.762 0.020 0.000 1.373 194 H HN 0.532 nan 8.280 nan 0.000 0.497 195 H N 0.448 119.386 119.070 -0.220 0.000 2.321 195 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 195 H C 2.303 177.425 175.328 -0.343 0.000 1.087 195 H CA 1.201 56.852 56.048 -0.662 0.000 1.319 195 H CB 0.091 29.422 29.762 -0.717 0.000 1.379 195 H HN 0.199 nan 8.280 nan 0.000 0.501 196 I N 0.756 121.270 120.570 -0.095 0.000 2.118 196 I HA -0.350 3.820 4.170 -0.000 0.000 0.241 196 I C 2.865 178.998 176.117 0.025 0.000 1.070 196 I CA 1.222 62.479 61.300 -0.073 0.000 1.327 196 I CB -0.432 37.526 38.000 -0.070 0.000 1.034 196 I HN 0.395 nan 8.210 nan 0.000 0.405 197 A N 0.575 123.431 122.820 0.061 0.000 1.902 197 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 197 A C 2.108 179.719 177.584 0.044 0.000 1.181 197 A CA 2.004 54.111 52.037 0.117 0.000 0.623 197 A CB -0.940 17.996 19.000 -0.107 0.000 0.818 197 A HN 0.508 nan 8.150 nan 0.000 0.443 198 N N -0.121 118.594 118.700 0.025 0.000 2.120 198 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 198 N C 1.039 176.595 175.510 0.078 0.000 1.024 198 N CA 1.588 54.681 53.050 0.072 0.000 0.852 198 N CB -0.292 38.258 38.487 0.104 0.000 1.003 198 N HN 0.415 nan 8.380 nan 0.000 0.424 199 D N 0.713 121.146 120.400 0.055 0.000 2.144 199 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 199 D C 2.104 178.474 176.300 0.116 0.000 0.984 199 D CA 0.516 54.540 54.000 0.040 0.000 0.834 199 D CB -0.341 40.452 40.800 -0.011 0.000 0.955 199 D HN 0.021 nan 8.370 nan 0.000 0.465 200 V N 0.413 120.438 119.914 0.185 0.000 2.343 200 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 200 V C 2.608 178.915 176.094 0.356 0.000 1.051 200 V CA 0.982 63.469 62.300 0.312 0.000 1.036 200 V CB -0.408 31.560 31.823 0.241 0.000 0.654 200 V HN 0.071 nan 8.190 nan 0.000 0.451 201 V N 0.135 120.216 119.914 0.278 0.000 2.332 201 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 201 V C 2.592 178.803 176.094 0.195 0.000 1.055 201 V CA 2.494 64.934 62.300 0.232 0.000 1.038 201 V CB -0.825 31.093 31.823 0.158 0.000 0.651 201 V HN 0.531 nan 8.190 nan 0.000 0.450 202 R N 0.025 120.596 120.500 0.118 0.000 2.096 202 R HA -0.226 4.114 4.340 -0.000 0.000 0.240 202 R C 1.889 178.198 176.300 0.015 0.000 1.139 202 R CA 2.406 58.495 56.100 -0.018 0.000 0.952 202 R CB -0.280 29.873 30.300 -0.245 0.000 0.854 202 R HN 0.525 nan 8.270 nan 0.000 0.436 203 D N -1.624 118.810 120.400 0.057 0.000 2.240 203 D HA -0.060 4.580 4.640 -0.000 0.000 0.206 203 D C 1.199 177.412 176.300 -0.145 0.000 0.963 203 D CA 0.895 54.853 54.000 -0.069 0.000 0.863 203 D CB -0.080 40.661 40.800 -0.099 0.000 0.973 203 D HN 0.354 nan 8.370 nan 0.000 0.501 204 W N -0.035 121.279 121.300 0.024 0.000 3.058 204 W HA 0.405 5.065 4.660 -0.001 0.000 0.306 204 W C 1.848 178.381 176.519 0.023 0.000 1.188 204 W CA -0.209 57.146 57.345 0.018 0.000 1.651 204 W CB 0.446 29.910 29.460 0.007 0.000 1.051 204 W HN -0.139 nan 8.180 nan 0.000 0.592 205 I N -1.695 119.011 120.570 0.227 0.000 3.673 205 I HA -0.030 4.140 4.170 -0.000 0.000 0.281 205 I C 1.824 177.997 176.117 0.093 0.000 1.182 205 I CA 0.060 61.443 61.300 0.139 0.000 1.391 205 I CB -0.303 37.759 38.000 0.104 0.000 1.383 205 I HN -0.271 nan 8.210 nan 0.000 0.456 206 L N 1.543 122.838 121.223 0.120 0.000 2.191 206 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 206 L C 1.616 178.520 176.870 0.057 0.000 1.103 206 L CA 1.764 56.672 54.840 0.112 0.000 0.769 206 L CB -0.701 41.483 42.059 0.209 0.000 0.908 206 L HN 0.248 nan 8.230 nan 0.000 0.438 207 N N -0.753 117.988 118.700 0.067 0.000 2.322 207 N HA -0.017 4.723 4.740 -0.000 0.000 0.194 207 N C 1.014 176.539 175.510 0.024 0.000 1.126 207 N CA 0.116 53.196 53.050 0.048 0.000 0.845 207 N CB -0.219 38.294 38.487 0.043 0.000 0.976 207 N HN 0.326 nan 8.380 nan 0.000 0.475 208 N N 1.072 119.787 118.700 0.026 0.000 2.309 208 N HA -0.043 4.697 4.740 -0.000 0.000 0.182 208 N C 0.715 176.256 175.510 0.052 0.000 1.018 208 N CA 0.765 53.838 53.050 0.037 0.000 0.876 208 N CB 0.132 38.648 38.487 0.049 0.000 0.972 208 N HN 0.299 nan 8.380 nan 0.000 0.434 209 R N 0.458 120.988 120.500 0.050 0.000 2.652 209 R HA 0.177 4.517 4.340 -0.000 0.000 0.372 209 R C -0.300 176.086 176.300 0.144 0.000 1.104 209 R CA -0.223 55.950 56.100 0.122 0.000 1.072 209 R CB 0.582 31.006 30.300 0.208 0.000 1.367 209 R HN 0.235 nan 8.270 nan 0.000 0.577 210 E N 0.412 120.651 120.200 0.065 0.000 2.415 210 E HA 0.031 4.381 4.350 -0.000 0.000 0.263 210 E C 0.747 177.425 176.600 0.131 0.000 0.995 210 E CA 0.996 57.443 56.400 0.078 0.000 0.915 210 E CB 0.437 30.172 29.700 0.059 0.000 0.951 210 E HN 0.466 nan 8.360 nan 0.000 0.449 211 G N 1.566 110.471 108.800 0.175 0.000 2.176 211 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.253 211 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.253 211 G C 0.230 175.232 174.900 0.170 0.000 0.979 211 G CA 0.467 45.659 45.100 0.154 0.000 0.641 211 G HN 0.860 nan 8.290 nan 0.000 0.530 212 Q N 0.450 120.395 119.800 0.242 0.000 2.221 212 Q HA 0.782 5.122 4.340 -0.000 0.000 0.242 212 Q C -2.022 174.039 176.000 0.102 0.000 0.940 212 Q CA -0.983 54.925 55.803 0.175 0.000 0.896 212 Q CB 0.146 28.998 28.738 0.190 0.000 1.226 212 Q HN 0.374 nan 8.270 nan 0.000 0.463 213 P HA 0.580 nan 4.420 nan 0.000 0.271 213 P C -1.260 175.970 177.300 -0.117 0.000 1.218 213 P CA -0.162 62.913 63.100 -0.042 0.000 0.780 213 P CB 0.245 31.930 31.700 -0.025 0.000 0.901 214 F N -0.852 118.849 119.950 -0.416 0.000 2.623 214 F HA 0.411 4.938 4.527 -0.000 0.000 0.323 214 F C -0.535 175.077 175.800 -0.314 0.000 1.158 214 F CA -0.472 57.215 58.000 -0.522 0.000 1.030 214 F CB 0.934 39.187 39.000 -1.245 0.000 1.280 214 F HN 0.328 nan 8.300 nan 0.000 0.474 215 E N 2.923 122.665 120.200 -0.763 0.000 2.217 215 E HA 0.515 4.865 4.350 -0.000 0.000 0.279 215 E C -0.056 176.250 176.600 -0.490 0.000 1.068 215 E CA 0.063 56.163 56.400 -0.499 0.000 0.882 215 E CB 0.232 29.686 29.700 -0.410 0.000 1.039 215 E HN 0.716 nan 8.360 nan 0.000 0.418 216 T N -0.998 113.464 114.554 -0.154 0.000 2.936 216 T HA 0.756 5.106 4.350 -0.000 0.000 0.282 216 T C 0.606 175.296 174.700 -0.017 0.000 1.003 216 T CA 0.042 62.152 62.100 0.017 0.000 1.005 216 T CB 1.603 70.539 68.868 0.114 0.000 1.097 216 T HN 0.836 nan 8.240 nan 0.000 0.532 217 T N -2.214 112.353 114.554 0.022 0.000 2.910 217 T HA 0.598 4.948 4.350 -0.000 0.000 0.287 217 T C -2.377 172.276 174.700 -0.079 0.000 1.050 217 T CA -2.037 60.040 62.100 -0.038 0.000 1.011 217 T CB 1.372 70.231 68.868 -0.015 0.000 1.195 217 T HN 0.315 nan 8.240 nan 0.000 0.540 218 P HA 0.140 nan 4.420 nan 0.000 0.233 218 P C -0.256 176.873 177.300 -0.285 0.000 1.167 218 P CA 0.510 63.383 63.100 -0.378 0.000 0.770 218 P CB -0.147 31.131 31.700 -0.703 0.000 0.837 219 Y N -1.068 119.261 120.300 0.048 0.000 2.720 219 Y HA 0.257 4.807 4.550 -0.000 0.000 0.268 219 Y C 0.132 176.001 175.900 -0.052 0.000 1.142 219 Y CA -1.559 56.439 58.100 -0.170 0.000 1.193 219 Y CB -0.715 37.550 38.460 -0.325 0.000 1.176 219 Y HN -0.153 nan 8.280 nan 0.000 0.542 220 D N 1.551 122.066 120.400 0.193 0.000 2.348 220 D HA 0.367 5.007 4.640 -0.000 0.000 0.253 220 D C 0.171 176.598 176.300 0.211 0.000 1.161 220 D CA 0.311 54.425 54.000 0.189 0.000 0.876 220 D CB 1.792 42.719 40.800 0.212 0.000 1.160 220 D HN 0.128 nan 8.370 nan 0.000 0.459 221 V N -1.248 118.761 119.914 0.158 0.000 3.130 221 V HA 0.950 5.069 4.120 -0.000 0.000 0.310 221 V C -0.873 175.271 176.094 0.083 0.000 1.158 221 V CA -1.190 61.189 62.300 0.132 0.000 1.029 221 V CB 1.830 33.722 31.823 0.116 0.000 1.057 221 V HN 0.529 nan 8.190 nan 0.000 0.436 222 A N 2.321 125.160 122.820 0.031 0.000 2.365 222 A HA 0.871 5.191 4.320 -0.000 0.000 0.318 222 A C -0.579 176.982 177.584 -0.038 0.000 1.091 222 A CA -0.792 51.249 52.037 0.007 0.000 0.763 222 A CB 1.107 20.062 19.000 -0.075 0.000 1.248 222 A HN 0.936 nan 8.150 nan 0.000 0.442 223 I N 3.448 124.021 120.570 0.005 0.000 2.322 223 I HA 0.147 4.317 4.170 -0.000 0.000 0.292 223 I C -0.621 175.477 176.117 -0.031 0.000 1.060 223 I CA -0.102 61.198 61.300 0.000 0.000 1.309 223 I CB 0.451 38.468 38.000 0.028 0.000 1.415 223 I HN 0.364 nan 8.210 nan 0.000 0.492 224 I N 6.086 126.606 120.570 -0.083 0.000 2.328 224 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 224 I C 0.938 176.981 176.117 -0.123 0.000 1.012 224 I CA -0.334 60.846 61.300 -0.200 0.000 1.195 224 I CB 0.478 38.276 38.000 -0.337 0.000 1.350 224 I HN 0.869 nan 8.210 nan 0.000 0.464 225 G N 4.571 113.250 108.800 -0.200 0.000 2.215 225 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.198 225 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.198 225 G C -0.409 174.295 174.900 -0.327 0.000 1.047 225 G CA -0.425 44.494 45.100 -0.301 0.000 0.747 225 G HN 0.612 nan 8.290 nan 0.000 0.495 226 D N -0.622 119.500 120.400 -0.463 0.000 2.620 226 D HA 0.501 5.141 4.640 -0.000 0.000 0.252 226 D C 0.295 176.349 176.300 -0.411 0.000 1.207 226 D CA -0.782 53.084 54.000 -0.223 0.000 0.884 226 D CB 0.818 41.583 40.800 -0.059 0.000 1.262 226 D HN 0.116 nan 8.370 nan 0.000 0.552 227 Y N 2.544 122.837 120.300 -0.011 0.000 2.532 227 Y HA 0.170 4.719 4.550 -0.000 0.000 0.283 227 Y C 1.077 176.903 175.900 -0.123 0.000 1.181 227 Y CA -0.503 57.562 58.100 -0.058 0.000 1.256 227 Y CB -0.279 38.147 38.460 -0.058 0.000 1.112 227 Y HN 0.410 nan 8.280 nan 0.000 0.521 228 N N 0.852 119.485 118.700 -0.113 0.000 2.738 228 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 228 N C -1.063 174.289 175.510 -0.263 0.000 1.047 228 N CA 0.165 53.056 53.050 -0.266 0.000 0.707 228 N CB -1.024 37.218 38.487 -0.408 0.000 0.937 228 N HN 0.110 nan 8.380 nan 0.000 0.545 229 I N 0.537 120.970 120.570 -0.229 0.000 2.587 229 I HA 0.196 4.365 4.170 -0.000 0.000 0.284 229 I C 1.958 177.871 176.117 -0.340 0.000 1.134 229 I CA 1.178 62.289 61.300 -0.315 0.000 1.410 229 I CB -0.375 37.358 38.000 -0.444 0.000 1.392 229 I HN 0.515 nan 8.210 nan 0.000 0.545 230 G N 5.229 113.587 108.800 -0.736 0.000 2.233 230 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.270 230 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.270 230 G C 0.996 175.656 174.900 -0.400 0.000 1.011 230 G CA 0.776 45.374 45.100 -0.836 0.000 0.762 230 G HN 1.697 nan 8.290 nan 0.000 0.511 231 G N -1.227 107.362 108.800 -0.351 0.000 2.171 231 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.238 231 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.238 231 G C 0.712 175.576 174.900 -0.060 0.000 1.039 231 G CA 0.922 45.948 45.100 -0.122 0.000 0.759 231 G HN 0.550 nan 8.290 nan 0.000 0.501 232 D N 0.216 120.510 120.400 -0.177 0.000 2.144 232 D HA 0.013 4.653 4.640 -0.000 0.000 0.199 232 D C 2.605 178.850 176.300 -0.091 0.000 0.984 232 D CA 1.700 55.566 54.000 -0.223 0.000 0.834 232 D CB -0.304 40.105 40.800 -0.652 0.000 0.955 232 D HN 0.724 nan 8.370 nan 0.000 0.465 233 A N 0.301 123.028 122.820 -0.155 0.000 1.970 233 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 233 A C 1.951 179.585 177.584 0.084 0.000 1.170 233 A CA 0.499 52.507 52.037 -0.050 0.000 0.645 233 A CB -0.788 18.127 19.000 -0.141 0.000 0.816 233 A HN 0.218 nan 8.150 nan 0.000 0.447 234 W N -0.088 121.269 121.300 0.094 0.000 2.363 234 W HA -0.042 4.618 4.660 -0.000 0.000 0.296 234 W C 2.546 179.123 176.519 0.097 0.000 1.212 234 W CA 0.803 58.207 57.345 0.098 0.000 1.260 234 W CB -1.137 28.387 29.460 0.106 0.000 1.131 234 W HN 0.435 nan 8.180 nan 0.000 0.530 235 A N -0.499 122.501 122.820 0.299 0.000 2.168 235 A HA -0.030 4.289 4.320 -0.000 0.000 0.215 235 A C 2.100 179.785 177.584 0.168 0.000 1.152 235 A CA 1.704 53.862 52.037 0.201 0.000 0.716 235 A CB -0.423 18.670 19.000 0.156 0.000 0.794 235 A HN 0.148 nan 8.150 nan 0.000 0.465 236 S N -1.171 114.671 115.700 0.237 0.000 2.452 236 S HA 0.037 4.507 4.470 -0.000 0.000 0.225 236 S C 1.992 176.767 174.600 0.293 0.000 1.057 236 S CA 0.411 58.831 58.200 0.367 0.000 0.949 236 S CB -0.256 63.127 63.200 0.305 0.000 0.836 236 S HN 0.658 nan 8.310 nan 0.000 0.518 237 R N 1.311 121.940 120.500 0.216 0.000 2.103 237 R HA -0.074 4.266 4.340 -0.000 0.000 0.242 237 R C 2.257 178.653 176.300 0.160 0.000 1.142 237 R CA 1.482 57.688 56.100 0.177 0.000 0.960 237 R CB -0.531 29.902 30.300 0.222 0.000 0.858 237 R HN 0.423 nan 8.270 nan 0.000 0.439 238 I N 0.905 121.576 120.570 0.169 0.000 2.264 238 I HA -0.320 3.849 4.170 -0.000 0.000 0.248 238 I C 1.873 178.062 176.117 0.121 0.000 1.111 238 I CA 1.349 62.733 61.300 0.139 0.000 1.382 238 I CB 0.038 38.127 38.000 0.149 0.000 1.060 238 I HN 0.279 nan 8.210 nan 0.000 0.418 239 L N -0.051 121.232 121.223 0.099 0.000 2.056 239 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 239 L C 2.502 179.424 176.870 0.088 0.000 1.078 239 L CA 1.131 56.006 54.840 0.058 0.000 0.749 239 L CB -0.677 41.317 42.059 -0.108 0.000 0.901 239 L HN 0.285 nan 8.230 nan 0.000 0.433 240 L N -0.382 120.910 121.223 0.115 0.000 2.046 240 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 240 L C 2.613 179.494 176.870 0.017 0.000 1.077 240 L CA 1.326 56.197 54.840 0.052 0.000 0.747 240 L CB -0.574 41.500 42.059 0.025 0.000 0.896 240 L HN 0.323 nan 8.230 nan 0.000 0.432 241 E N 0.025 120.250 120.200 0.043 0.000 2.204 241 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 241 E C 1.946 178.560 176.600 0.022 0.000 0.989 241 E CA 0.830 57.249 56.400 0.030 0.000 0.824 241 E CB -0.003 29.729 29.700 0.054 0.000 0.756 241 E HN 0.568 nan 8.360 nan 0.000 0.477 242 E N 0.411 120.640 120.200 0.050 0.000 2.208 242 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 242 E C 1.800 178.410 176.600 0.017 0.000 0.988 242 E CA 0.414 56.847 56.400 0.055 0.000 0.828 242 E CB 0.019 29.793 29.700 0.123 0.000 0.763 242 E HN 0.137 nan 8.360 nan 0.000 0.478 243 M N -0.662 118.935 119.600 -0.005 0.000 2.618 243 M HA 0.037 4.516 4.480 -0.000 0.000 0.240 243 M C 0.690 176.899 176.300 -0.151 0.000 1.123 243 M CA 0.810 56.076 55.300 -0.056 0.000 1.060 243 M CB 0.527 33.102 32.600 -0.042 0.000 1.535 243 M HN 0.248 nan 8.290 nan 0.000 0.507 244 G N 0.835 109.549 108.800 -0.144 0.000 2.141 244 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.231 244 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.231 244 G C -0.111 174.636 174.900 -0.256 0.000 0.984 244 G CA -0.162 44.810 45.100 -0.213 0.000 0.660 244 G HN 0.424 nan 8.290 nan 0.000 0.525 245 L N -0.325 120.781 121.223 -0.195 0.000 2.399 245 L HA 0.649 4.988 4.340 -0.000 0.000 0.265 245 L C 0.984 177.840 176.870 -0.023 0.000 1.089 245 L CA -1.002 53.748 54.840 -0.150 0.000 0.802 245 L CB 1.272 43.225 42.059 -0.176 0.000 1.180 245 L HN 0.179 nan 8.230 nan 0.000 0.454 246 R N 1.086 121.606 120.500 0.035 0.000 2.246 246 R HA 0.425 4.765 4.340 -0.000 0.000 0.332 246 R C -1.376 174.979 176.300 0.091 0.000 0.974 246 R CA -0.550 55.593 56.100 0.072 0.000 0.837 246 R CB 1.296 31.653 30.300 0.096 0.000 1.145 246 R HN 0.431 nan 8.270 nan 0.000 0.467 247 V N 6.505 126.474 119.914 0.091 0.000 2.356 247 V HA 0.037 4.157 4.120 -0.000 0.000 0.258 247 V C 1.213 177.392 176.094 0.140 0.000 1.065 247 V CA -0.165 62.197 62.300 0.104 0.000 0.935 247 V CB 1.109 32.991 31.823 0.098 0.000 1.061 247 V HN 0.735 nan 8.190 nan 0.000 0.484 248 V N 3.876 123.888 119.914 0.162 0.000 2.667 248 V HA 0.145 4.265 4.120 -0.000 0.000 0.252 248 V C 1.044 177.258 176.094 0.199 0.000 1.065 248 V CA 1.647 64.071 62.300 0.206 0.000 1.083 248 V CB -0.100 31.867 31.823 0.241 0.000 0.692 248 V HN 0.915 nan 8.190 nan 0.000 0.468 249 A N -0.626 122.312 122.820 0.196 0.000 2.574 249 A HA 0.726 5.046 4.320 -0.000 0.000 0.297 249 A C -1.085 176.658 177.584 0.265 0.000 1.062 249 A CA -0.591 51.597 52.037 0.251 0.000 0.686 249 A CB 1.455 20.683 19.000 0.380 0.000 1.285 249 A HN 0.250 nan 8.150 nan 0.000 0.403 250 Q N 0.888 120.847 119.800 0.264 0.000 2.327 250 Q HA 0.397 4.737 4.340 -0.000 0.000 0.270 250 Q C -1.921 174.227 176.000 0.247 0.000 1.022 250 Q CA -0.134 55.802 55.803 0.221 0.000 0.773 250 Q CB 2.000 30.812 28.738 0.123 0.000 1.251 250 Q HN 0.658 nan 8.270 nan 0.000 0.457 251 W N 1.665 122.888 121.300 -0.128 0.000 2.329 251 W HA 0.267 4.926 4.660 -0.001 0.000 0.312 251 W C 0.554 176.831 176.519 -0.403 0.000 1.054 251 W CA -0.740 56.496 57.345 -0.182 0.000 1.245 251 W CB 1.497 30.858 29.460 -0.165 0.000 1.255 251 W HN 0.601 nan 8.180 nan 0.000 0.436 252 S N 1.019 116.575 115.700 -0.240 0.000 2.663 252 S HA 0.300 4.770 4.470 -0.000 0.000 0.243 252 S C 0.657 175.254 174.600 -0.007 0.000 1.009 252 S CA -0.496 57.666 58.200 -0.063 0.000 0.988 252 S CB 0.069 63.257 63.200 -0.021 0.000 0.896 252 S HN 0.486 nan 8.310 nan 0.000 0.502 253 G N 1.396 110.162 108.800 -0.057 0.000 2.334 253 G HA2 0.354 4.314 3.960 -0.000 0.000 0.261 253 G HA3 0.354 4.314 3.960 -0.000 0.000 0.261 253 G C 0.162 175.039 174.900 -0.039 0.000 1.257 253 G CA 0.119 45.198 45.100 -0.035 0.000 0.935 253 G HN 0.324 nan 8.290 nan 0.000 0.480 254 D N 0.321 120.747 120.400 0.043 0.000 2.911 254 D HA -0.133 4.507 4.640 -0.000 0.000 0.227 254 D C 1.065 177.455 176.300 0.151 0.000 1.164 254 D CA 1.671 55.777 54.000 0.176 0.000 0.782 254 D CB -1.079 39.875 40.800 0.256 0.000 1.094 254 D HN 0.794 nan 8.370 nan 0.000 0.425 255 G N -1.138 107.705 108.800 0.071 0.000 2.528 255 G HA2 0.621 4.581 3.960 -0.000 0.000 0.289 255 G HA3 0.621 4.581 3.960 -0.000 0.000 0.289 255 G C 0.024 174.936 174.900 0.021 0.000 1.192 255 G CA 0.206 45.323 45.100 0.029 0.000 0.921 255 G HN 0.493 nan 8.290 nan 0.000 0.512 256 T N -1.518 113.032 114.554 -0.007 0.000 2.906 256 T HA 0.384 4.734 4.350 -0.000 0.000 0.295 256 T C 1.014 175.687 174.700 -0.046 0.000 1.075 256 T CA -0.664 61.440 62.100 0.008 0.000 1.005 256 T CB 1.671 70.569 68.868 0.049 0.000 1.136 256 T HN 0.400 nan 8.240 nan 0.000 0.498 257 L N 2.164 123.379 121.223 -0.014 0.000 2.046 257 L HA 0.029 4.368 4.340 -0.000 0.000 0.208 257 L C 2.357 179.217 176.870 -0.018 0.000 1.077 257 L CA 1.676 56.498 54.840 -0.029 0.000 0.747 257 L CB -0.958 41.106 42.059 0.008 0.000 0.896 257 L HN 0.711 nan 8.230 nan 0.000 0.432 258 V N -0.056 119.873 119.914 0.024 0.000 2.287 258 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 258 V C 2.542 178.672 176.094 0.059 0.000 1.053 258 V CA 2.214 64.548 62.300 0.057 0.000 1.027 258 V CB -0.763 31.110 31.823 0.084 0.000 0.646 258 V HN 0.516 nan 8.190 nan 0.000 0.447 259 E N -0.448 119.781 120.200 0.049 0.000 2.085 259 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 259 E C 2.234 178.871 176.600 0.061 0.000 0.994 259 E CA 1.601 58.048 56.400 0.077 0.000 0.801 259 E CB -0.240 29.509 29.700 0.082 0.000 0.743 259 E HN 0.555 nan 8.360 nan 0.000 0.453 260 M N 0.383 119.921 119.600 -0.103 0.000 2.086 260 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 260 M C 2.033 178.349 176.300 0.027 0.000 1.067 260 M CA 1.483 56.673 55.300 -0.184 0.000 1.116 260 M CB -0.198 32.041 32.600 -0.601 0.000 1.348 260 M HN 0.041 nan 8.290 nan 0.000 0.407 261 E N 0.200 120.392 120.200 -0.012 0.000 2.204 261 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 261 E C 1.115 177.675 176.600 -0.067 0.000 0.990 261 E CA 0.709 57.102 56.400 -0.011 0.000 0.821 261 E CB -0.204 29.512 29.700 0.027 0.000 0.750 261 E HN 0.480 nan 8.360 nan 0.000 0.477 262 N N -0.126 118.560 118.700 -0.024 0.000 2.336 262 N HA 0.007 4.747 4.740 -0.000 0.000 0.189 262 N C 1.079 176.485 175.510 -0.173 0.000 1.113 262 N CA 0.409 53.399 53.050 -0.101 0.000 0.858 262 N CB 0.363 38.800 38.487 -0.082 0.000 0.970 262 N HN 0.030 nan 8.380 nan 0.000 0.471 263 T N 1.073 115.593 114.554 -0.058 0.000 2.821 263 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 263 T C -0.888 173.671 174.700 -0.235 0.000 1.046 263 T CA 0.814 62.905 62.100 -0.015 0.000 1.139 263 T CB -0.823 68.197 68.868 0.253 0.000 0.871 263 T HN 0.228 nan 8.240 nan 0.000 0.454 264 P HA 0.022 nan 4.420 nan 0.000 0.231 264 P C 0.408 177.370 177.300 -0.564 0.000 1.158 264 P CA 0.744 63.404 63.100 -0.733 0.000 0.763 264 P CB -0.237 30.803 31.700 -1.099 0.000 0.805 265 F N -1.646 118.150 119.950 -0.256 0.000 2.727 265 F HA 0.055 4.582 4.527 -0.000 0.000 0.302 265 F C 1.534 177.301 175.800 -0.055 0.000 1.097 265 F CA -0.448 57.444 58.000 -0.181 0.000 1.330 265 F CB -1.077 37.683 39.000 -0.400 0.000 1.084 265 F HN -0.219 nan 8.300 nan 0.000 0.578 266 V N -1.493 118.466 119.914 0.076 0.000 3.385 266 V HA 0.265 4.385 4.120 -0.000 0.000 0.301 266 V C 1.289 177.447 176.094 0.106 0.000 1.082 266 V CA -0.731 61.638 62.300 0.115 0.000 1.085 266 V CB 0.908 32.779 31.823 0.080 0.000 1.152 266 V HN -0.032 nan 8.190 nan 0.000 0.465 267 K N 0.156 120.639 120.400 0.139 0.000 2.334 267 K HA 0.444 4.764 4.320 -0.000 0.000 0.195 267 K C -0.233 176.408 176.600 0.068 0.000 1.045 267 K CA 0.488 56.847 56.287 0.121 0.000 1.004 267 K CB 0.257 32.879 32.500 0.203 0.000 0.837 267 K HN 0.657 nan 8.250 nan 0.000 0.510 268 L N 1.001 122.280 121.223 0.094 0.000 2.588 268 L HA 0.362 4.702 4.340 -0.000 0.000 0.263 268 L C -2.002 174.898 176.870 0.051 0.000 0.935 268 L CA -0.434 54.436 54.840 0.051 0.000 0.891 268 L CB 1.871 43.950 42.059 0.034 0.000 1.318 268 L HN -0.147 nan 8.230 nan 0.000 0.409 269 N N 5.049 123.773 118.700 0.040 0.000 2.426 269 N HA 0.537 5.277 4.740 -0.000 0.000 0.275 269 N C -1.209 174.338 175.510 0.061 0.000 1.019 269 N CA -0.136 52.915 53.050 0.001 0.000 0.941 269 N CB 1.940 40.395 38.487 -0.055 0.000 1.123 269 N HN 0.589 nan 8.380 nan 0.000 0.486 270 L N 2.565 123.792 121.223 0.007 0.000 2.283 270 L HA 0.372 4.712 4.340 -0.000 0.000 0.281 270 L C -0.292 176.719 176.870 0.236 0.000 1.033 270 L CA -0.816 54.045 54.840 0.035 0.000 0.848 270 L CB 1.127 43.032 42.059 -0.257 0.000 1.226 270 L HN 0.063 nan 8.230 nan 0.000 0.429 271 V N 3.193 123.299 119.914 0.320 0.000 2.389 271 V HA 0.068 4.188 4.120 -0.000 0.000 0.264 271 V C 0.930 177.135 176.094 0.185 0.000 1.049 271 V CA -0.133 62.299 62.300 0.219 0.000 0.932 271 V CB 0.891 32.835 31.823 0.201 0.000 1.011 271 V HN 0.744 nan 8.190 nan 0.000 0.475 272 H N 3.318 122.318 119.070 -0.115 0.000 2.337 272 H HA 0.046 4.602 4.556 -0.000 0.000 0.311 272 H C 1.217 176.396 175.328 -0.249 0.000 1.054 272 H CA 0.926 56.712 56.048 -0.437 0.000 1.385 272 H CB 0.723 30.172 29.762 -0.522 0.000 1.437 272 H HN 0.617 nan 8.280 nan 0.000 0.553 273 C N 2.713 121.936 119.300 -0.128 0.000 2.345 273 C HA 0.043 4.503 4.460 -0.000 0.000 0.349 273 C C 1.701 176.606 174.990 -0.142 0.000 1.130 273 C CA -0.575 58.353 59.018 -0.150 0.000 1.574 273 C CB -2.315 25.434 27.740 0.014 0.000 2.108 273 C HN 0.610 nan 8.230 nan 0.000 0.516 274 Y N 4.525 124.662 120.300 -0.272 0.000 2.181 274 Y HA -0.140 4.410 4.550 -0.001 0.000 0.288 274 Y C 2.419 178.130 175.900 -0.314 0.000 1.146 274 Y CA 2.335 60.286 58.100 -0.249 0.000 1.164 274 Y CB -0.300 38.043 38.460 -0.194 0.000 0.982 274 Y HN 0.712 nan 8.280 nan 0.000 0.515 275 R N 0.858 121.193 120.500 -0.276 0.000 2.080 275 R HA -0.178 4.161 4.340 -0.000 0.000 0.236 275 R C 2.464 178.540 176.300 -0.374 0.000 1.137 275 R CA 2.430 58.318 56.100 -0.353 0.000 0.943 275 R CB -1.029 29.227 30.300 -0.072 0.000 0.846 275 R HN 0.480 nan 8.270 nan 0.000 0.431 276 S N -1.603 113.899 115.700 -0.330 0.000 2.496 276 S HA 0.046 4.516 4.470 -0.000 0.000 0.224 276 S C 1.534 176.019 174.600 -0.192 0.000 0.996 276 S CA 0.863 58.803 58.200 -0.434 0.000 0.927 276 S CB 0.184 62.920 63.200 -0.774 0.000 0.774 276 S HN 0.388 nan 8.310 nan 0.000 0.524 277 M N 1.428 120.846 119.600 -0.303 0.000 2.540 277 M HA 0.259 4.739 4.480 -0.000 0.000 0.404 277 M C 0.879 176.870 176.300 -0.515 0.000 1.133 277 M CA -0.020 55.129 55.300 -0.252 0.000 0.900 277 M CB 0.514 33.019 32.600 -0.158 0.000 1.540 277 M HN 0.501 nan 8.290 nan 0.000 0.539 278 N N 0.056 118.240 118.700 -0.860 0.000 2.244 278 N HA -0.197 4.543 4.740 -0.000 0.000 0.183 278 N C 1.151 176.153 175.510 -0.847 0.000 1.016 278 N CA 1.668 54.096 53.050 -1.036 0.000 0.866 278 N CB -0.438 37.225 38.487 -1.373 0.000 0.980 278 N HN 0.293 nan 8.380 nan 0.000 0.430 279 Y N 0.233 120.244 120.300 -0.481 0.000 2.081 279 Y HA -0.145 4.405 4.550 -0.000 0.000 0.280 279 Y C 2.249 178.001 175.900 -0.247 0.000 1.163 279 Y CA 0.890 58.787 58.100 -0.339 0.000 1.135 279 Y CB -0.700 37.572 38.460 -0.313 0.000 0.970 279 Y HN 0.145 nan 8.280 nan 0.000 0.498 280 I N -0.076 120.451 120.570 -0.072 0.000 2.617 280 I HA -0.098 4.071 4.170 -0.000 0.000 0.256 280 I C 2.304 178.278 176.117 -0.238 0.000 1.167 280 I CA 0.979 62.237 61.300 -0.069 0.000 1.469 280 I CB -0.579 37.408 38.000 -0.022 0.000 1.098 280 I HN 0.159 nan 8.210 nan 0.000 0.436 281 A N 0.413 122.930 122.820 -0.506 0.000 1.898 281 A HA -0.192 4.127 4.320 -0.000 0.000 0.216 281 A C 2.418 179.573 177.584 -0.716 0.000 1.181 281 A CA 1.558 53.151 52.037 -0.740 0.000 0.620 281 A CB -0.542 17.727 19.000 -1.218 0.000 0.819 281 A HN 0.392 nan 8.150 nan 0.000 0.442 282 R N -1.681 118.438 120.500 -0.634 0.000 2.075 282 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 282 R C 2.253 178.531 176.300 -0.037 0.000 1.126 282 R CA 1.569 57.547 56.100 -0.204 0.000 0.963 282 R CB -0.525 29.720 30.300 -0.091 0.000 0.858 282 R HN 0.809 nan 8.270 nan 0.000 0.435 283 H N 0.570 119.579 119.070 -0.102 0.000 2.353 283 H HA -0.030 4.526 4.556 -0.000 0.000 0.300 283 H C 1.947 177.270 175.328 -0.008 0.000 1.090 283 H CA 1.867 57.896 56.048 -0.032 0.000 1.327 283 H CB 0.010 29.769 29.762 -0.005 0.000 1.383 283 H HN 0.047 nan 8.280 nan 0.000 0.508 284 M N -0.192 119.354 119.600 -0.089 0.000 2.229 284 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 284 M C 2.282 178.569 176.300 -0.021 0.000 1.063 284 M CA 1.357 56.646 55.300 -0.017 0.000 1.114 284 M CB -0.025 32.564 32.600 -0.017 0.000 1.387 284 M HN 0.380 nan 8.290 nan 0.000 0.420 285 E N 0.676 120.877 120.200 0.001 0.000 2.072 285 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 285 E C 1.786 178.380 176.600 -0.010 0.000 0.985 285 E CA 1.494 57.936 56.400 0.070 0.000 0.801 285 E CB 0.188 30.025 29.700 0.229 0.000 0.750 285 E HN 0.418 nan 8.360 nan 0.000 0.452 286 E N 0.231 120.394 120.200 -0.063 0.000 2.107 286 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 286 E C 2.031 178.518 176.600 -0.187 0.000 0.982 286 E CA 1.327 57.672 56.400 -0.091 0.000 0.809 286 E CB -0.129 29.534 29.700 -0.062 0.000 0.756 286 E HN 0.329 nan 8.360 nan 0.000 0.459 287 K N -0.766 119.408 120.400 -0.378 0.000 2.166 287 K HA -0.029 4.291 4.320 -0.000 0.000 0.201 287 K C 1.442 177.733 176.600 -0.514 0.000 1.052 287 K CA 1.190 57.159 56.287 -0.530 0.000 0.969 287 K CB 0.039 31.992 32.500 -0.912 0.000 0.761 287 K HN 0.366 nan 8.250 nan 0.000 0.459 288 H N -0.680 118.295 119.070 -0.158 0.000 2.755 288 H HA 0.208 4.763 4.556 -0.000 0.000 0.273 288 H C -0.424 174.869 175.328 -0.058 0.000 1.055 288 H CA -0.144 55.844 56.048 -0.100 0.000 1.191 288 H CB 1.012 30.703 29.762 -0.117 0.000 1.536 288 H HN 0.107 nan 8.280 nan 0.000 0.529 289 Q N -0.030 119.784 119.800 0.023 0.000 2.494 289 Q HA -0.156 4.184 4.340 -0.000 0.000 0.272 289 Q C -0.887 175.137 176.000 0.039 0.000 1.145 289 Q CA 0.561 56.377 55.803 0.022 0.000 0.943 289 Q CB -1.991 26.756 28.738 0.015 0.000 1.338 289 Q HN 0.570 nan 8.270 nan 0.000 0.492 290 I N 1.837 122.441 120.570 0.057 0.000 2.297 290 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 290 I C -1.741 174.426 176.117 0.082 0.000 1.033 290 I CA -2.246 59.084 61.300 0.050 0.000 1.253 290 I CB 0.823 38.840 38.000 0.029 0.000 1.396 290 I HN -0.091 nan 8.210 nan 0.000 0.476 291 P HA 0.010 nan 4.420 nan 0.000 0.269 291 P C -1.151 176.234 177.300 0.142 0.000 1.217 291 P CA 0.039 63.164 63.100 0.043 0.000 0.783 291 P CB 0.460 32.125 31.700 -0.059 0.000 0.898 292 W N 1.976 123.236 121.300 -0.065 0.000 3.031 292 W HA 0.691 5.351 4.660 -0.001 0.000 0.337 292 W C -1.560 174.934 176.519 -0.040 0.000 1.187 292 W CA -1.346 55.963 57.345 -0.061 0.000 1.166 292 W CB 0.768 30.189 29.460 -0.066 0.000 1.437 292 W HN 0.340 nan 8.180 nan 0.000 0.551 293 M N 0.418 120.096 119.600 0.130 0.000 2.470 293 M HA 0.544 5.024 4.480 -0.000 0.000 0.285 293 M C -1.262 175.168 176.300 0.216 0.000 1.213 293 M CA -0.731 54.553 55.300 -0.028 0.000 0.901 293 M CB 3.189 35.750 32.600 -0.066 0.000 1.718 293 M HN 0.403 nan 8.290 nan 0.000 0.469 294 E N 1.603 121.892 120.200 0.149 0.000 2.313 294 E HA 0.551 4.901 4.350 -0.000 0.000 0.272 294 E C -1.586 175.158 176.600 0.240 0.000 1.038 294 E CA -0.322 56.212 56.400 0.223 0.000 0.863 294 E CB 1.156 30.925 29.700 0.115 0.000 1.060 294 E HN 0.619 nan 8.360 nan 0.000 0.402 295 Y N -0.077 120.268 120.300 0.074 0.000 2.728 295 Y HA 0.620 5.170 4.550 -0.000 0.000 0.330 295 Y C -1.403 174.589 175.900 0.153 0.000 1.234 295 Y CA -1.485 56.648 58.100 0.054 0.000 1.070 295 Y CB 1.438 39.877 38.460 -0.035 0.000 1.300 295 Y HN 0.352 nan 8.280 nan 0.000 0.467 296 N N 0.895 119.596 118.700 0.002 0.000 2.542 296 N HA 0.239 4.979 4.740 -0.000 0.000 0.288 296 N C -2.102 173.506 175.510 0.162 0.000 1.115 296 N CA -0.552 52.409 53.050 -0.149 0.000 0.924 296 N CB 0.873 39.089 38.487 -0.452 0.000 1.526 296 N HN 0.655 nan 8.380 nan 0.000 0.515 297 F N 2.662 122.516 119.950 -0.160 0.000 2.837 297 F HA 0.449 4.976 4.527 -0.000 0.000 0.298 297 F C -0.432 175.045 175.800 -0.538 0.000 1.161 297 F CA -0.833 56.932 58.000 -0.392 0.000 1.353 297 F CB -0.448 38.250 39.000 -0.505 0.000 0.951 297 F HN 0.319 nan 8.300 nan 0.000 0.508 298 F N 0.733 120.595 119.950 -0.147 0.000 2.334 298 F HA 0.574 5.101 4.527 -0.000 0.000 0.367 298 F C 0.847 176.431 175.800 -0.360 0.000 1.115 298 F CA -0.734 57.114 58.000 -0.254 0.000 1.116 298 F CB 0.621 39.464 39.000 -0.263 0.000 1.230 298 F HN 0.212 nan 8.300 nan 0.000 0.484 299 G N 4.843 113.472 108.800 -0.286 0.000 2.712 299 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 299 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 299 G C -2.281 172.266 174.900 -0.588 0.000 1.321 299 G CA -0.936 43.781 45.100 -0.639 0.000 0.813 299 G HN 0.368 nan 8.290 nan 0.000 0.599 300 P HA -0.056 nan 4.420 nan 0.000 0.219 300 P C 1.792 178.966 177.300 -0.210 0.000 1.150 300 P CA 2.125 65.022 63.100 -0.338 0.000 0.814 300 P CB -0.031 31.501 31.700 -0.280 0.000 0.787 301 T N 0.596 115.022 114.554 -0.214 0.000 2.737 301 T HA -0.078 4.271 4.350 -0.000 0.000 0.265 301 T C 1.813 176.445 174.700 -0.114 0.000 1.038 301 T CA 1.246 63.271 62.100 -0.125 0.000 1.144 301 T CB -0.331 68.477 68.868 -0.099 0.000 0.866 301 T HN 0.122 nan 8.240 nan 0.000 0.434 302 K N 0.880 121.195 120.400 -0.142 0.000 2.155 302 K HA 0.146 4.466 4.320 -0.000 0.000 0.203 302 K C 2.245 178.797 176.600 -0.079 0.000 1.052 302 K CA 0.715 56.941 56.287 -0.102 0.000 0.948 302 K CB -0.539 31.890 32.500 -0.118 0.000 0.728 302 K HN 0.392 nan 8.250 nan 0.000 0.448 303 I N 1.161 121.607 120.570 -0.207 0.000 2.179 303 I HA -0.278 3.891 4.170 -0.000 0.000 0.242 303 I C 2.472 178.472 176.117 -0.194 0.000 1.088 303 I CA 1.321 62.405 61.300 -0.360 0.000 1.357 303 I CB -0.395 37.080 38.000 -0.876 0.000 1.051 303 I HN 0.047 nan 8.210 nan 0.000 0.409 304 A N 0.087 122.837 122.820 -0.115 0.000 1.902 304 A HA -0.264 4.055 4.320 -0.000 0.000 0.217 304 A C 2.339 179.924 177.584 0.001 0.000 1.181 304 A CA 1.890 53.915 52.037 -0.020 0.000 0.623 304 A CB -0.667 18.335 19.000 0.004 0.000 0.818 304 A HN 0.526 nan 8.150 nan 0.000 0.443 305 E N -0.009 120.188 120.200 -0.006 0.000 2.051 305 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 305 E C 2.089 178.718 176.600 0.048 0.000 0.991 305 E CA 1.508 57.915 56.400 0.012 0.000 0.799 305 E CB -0.125 29.572 29.700 -0.005 0.000 0.748 305 E HN 0.534 nan 8.360 nan 0.000 0.449 306 S N 0.724 116.482 115.700 0.098 0.000 2.368 306 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 306 S C 2.020 176.712 174.600 0.153 0.000 1.029 306 S CA 0.890 59.200 58.200 0.183 0.000 0.988 306 S CB -0.194 63.255 63.200 0.415 0.000 0.838 306 S HN 0.260 nan 8.310 nan 0.000 0.462 307 L N 0.847 122.155 121.223 0.141 0.000 2.046 307 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 307 L C 2.715 179.624 176.870 0.065 0.000 1.077 307 L CA 1.263 56.163 54.840 0.100 0.000 0.747 307 L CB -0.416 41.673 42.059 0.051 0.000 0.896 307 L HN 0.207 nan 8.230 nan 0.000 0.432 308 R N 0.035 120.565 120.500 0.050 0.000 2.081 308 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 308 R C 2.348 178.672 176.300 0.040 0.000 1.131 308 R CA 1.530 57.653 56.100 0.039 0.000 0.960 308 R CB -0.214 30.101 30.300 0.026 0.000 0.856 308 R HN 0.255 nan 8.270 nan 0.000 0.436 309 K N 0.901 121.323 120.400 0.037 0.000 2.103 309 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 309 K C 1.947 178.563 176.600 0.027 0.000 1.052 309 K CA 1.098 57.398 56.287 0.022 0.000 0.945 309 K CB 0.025 32.534 32.500 0.015 0.000 0.722 309 K HN 0.074 nan 8.250 nan 0.000 0.443 310 I N 1.146 121.742 120.570 0.043 0.000 2.179 310 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 310 I C 2.440 178.671 176.117 0.189 0.000 1.088 310 I CA 1.304 62.648 61.300 0.073 0.000 1.357 310 I CB -0.362 37.651 38.000 0.022 0.000 1.051 310 I HN 0.242 nan 8.210 nan 0.000 0.409 311 A N -0.047 122.866 122.820 0.154 0.000 2.019 311 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 311 A C 1.913 179.607 177.584 0.184 0.000 1.164 311 A CA 2.106 54.258 52.037 0.192 0.000 0.644 311 A CB -0.626 18.422 19.000 0.082 0.000 0.805 311 A HN 0.440 nan 8.150 nan 0.000 0.449 312 D N -0.926 119.531 120.400 0.095 0.000 2.348 312 D HA -0.076 4.564 4.640 -0.000 0.000 0.216 312 D C 1.697 177.998 176.300 0.003 0.000 0.970 312 D CA 0.659 54.686 54.000 0.045 0.000 0.889 312 D CB 0.034 40.841 40.800 0.013 0.000 0.912 312 D HN 0.308 nan 8.370 nan 0.000 0.524 313 Q N -1.006 118.767 119.800 -0.044 0.000 2.451 313 Q HA 0.062 4.402 4.340 -0.000 0.000 0.206 313 Q C 0.625 176.391 176.000 -0.391 0.000 0.947 313 Q CA 0.374 56.020 55.803 -0.261 0.000 0.937 313 Q CB 0.095 28.569 28.738 -0.441 0.000 1.025 313 Q HN 0.386 nan 8.270 nan 0.000 0.511 314 F N 0.696 120.678 119.950 0.053 0.000 2.393 314 F HA 0.153 4.679 4.527 -0.000 0.000 0.205 314 F C 0.476 176.336 175.800 0.100 0.000 1.104 314 F CA -0.091 57.977 58.000 0.113 0.000 1.070 314 F CB 0.028 39.137 39.000 0.181 0.000 1.368 314 F HN -0.009 nan 8.300 nan 0.000 0.607 315 D N -2.143 118.454 120.400 0.329 0.000 2.677 315 D HA 0.184 4.824 4.640 -0.000 0.000 0.298 315 D C -0.416 175.957 176.300 0.122 0.000 1.250 315 D CA -0.488 53.626 54.000 0.190 0.000 0.888 315 D CB 0.123 41.056 40.800 0.222 0.000 1.397 315 D HN -0.040 nan 8.370 nan 0.000 0.461 316 D N -0.681 119.768 120.400 0.082 0.000 2.218 316 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 316 D C 1.563 177.880 176.300 0.028 0.000 0.976 316 D CA 1.535 55.565 54.000 0.048 0.000 0.853 316 D CB -0.312 40.511 40.800 0.038 0.000 0.939 316 D HN 0.472 nan 8.370 nan 0.000 0.481 317 T N 0.953 115.523 114.554 0.027 0.000 2.708 317 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 317 T C 1.842 176.491 174.700 -0.085 0.000 1.037 317 T CA 0.556 62.643 62.100 -0.022 0.000 1.146 317 T CB 0.053 68.910 68.868 -0.018 0.000 0.865 317 T HN 0.100 nan 8.240 nan 0.000 0.435 318 I N 1.193 121.696 120.570 -0.111 0.000 2.546 318 I HA 0.025 4.195 4.170 -0.000 0.000 0.255 318 I C 2.367 178.456 176.117 -0.047 0.000 1.163 318 I CA 0.925 62.128 61.300 -0.162 0.000 1.457 318 I CB -1.100 36.760 38.000 -0.234 0.000 1.092 318 I HN 0.215 nan 8.210 nan 0.000 0.434 319 R N 0.987 121.491 120.500 0.007 0.000 2.081 319 R HA -0.089 4.250 4.340 -0.000 0.000 0.235 319 R C 2.347 178.649 176.300 0.004 0.000 1.131 319 R CA 1.571 57.683 56.100 0.020 0.000 0.960 319 R CB -0.332 29.987 30.300 0.032 0.000 0.856 319 R HN 0.341 nan 8.270 nan 0.000 0.436 320 A N 1.395 124.211 122.820 -0.006 0.000 1.968 320 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 320 A C 1.634 179.209 177.584 -0.015 0.000 1.169 320 A CA 1.223 53.255 52.037 -0.008 0.000 0.638 320 A CB -0.305 18.689 19.000 -0.010 0.000 0.812 320 A HN 0.237 nan 8.150 nan 0.000 0.446 321 N N 0.818 119.498 118.700 -0.035 0.000 2.188 321 N HA -0.084 4.655 4.740 -0.000 0.000 0.184 321 N C 1.850 177.354 175.510 -0.009 0.000 1.018 321 N CA 1.487 54.514 53.050 -0.038 0.000 0.858 321 N CB -0.605 37.831 38.487 -0.085 0.000 0.989 321 N HN 0.458 nan 8.380 nan 0.000 0.426 322 A N 1.723 124.542 122.820 -0.003 0.000 1.908 322 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 322 A C 2.025 179.631 177.584 0.036 0.000 1.181 322 A CA 1.295 53.346 52.037 0.023 0.000 0.627 322 A CB -0.306 18.711 19.000 0.027 0.000 0.818 322 A HN 0.131 nan 8.150 nan 0.000 0.445 323 E N 0.028 120.242 120.200 0.023 0.000 2.110 323 E HA -0.113 4.236 4.350 -0.000 0.000 0.193 323 E C 2.290 178.903 176.600 0.023 0.000 0.988 323 E CA 1.204 57.618 56.400 0.022 0.000 0.804 323 E CB -0.668 29.038 29.700 0.011 0.000 0.745 323 E HN 0.596 nan 8.360 nan 0.000 0.458 324 A N 1.036 123.866 122.820 0.017 0.000 1.898 324 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 324 A C 2.623 180.229 177.584 0.038 0.000 1.181 324 A CA 1.325 53.370 52.037 0.013 0.000 0.620 324 A CB -0.604 18.397 19.000 0.001 0.000 0.819 324 A HN 0.133 nan 8.150 nan 0.000 0.442 325 V N 0.226 120.186 119.914 0.076 0.000 2.307 325 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 325 V C 2.429 178.652 176.094 0.216 0.000 1.045 325 V CA 2.015 64.418 62.300 0.171 0.000 1.024 325 V CB -0.698 31.234 31.823 0.183 0.000 0.651 325 V HN 0.572 nan 8.190 nan 0.000 0.449 326 I N 0.607 121.269 120.570 0.152 0.000 2.163 326 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 326 I C 2.657 178.791 176.117 0.029 0.000 1.085 326 I CA 1.703 63.075 61.300 0.120 0.000 1.347 326 I CB -0.607 37.451 38.000 0.097 0.000 1.044 326 I HN 0.297 nan 8.210 nan 0.000 0.408 327 A N 0.475 123.304 122.820 0.016 0.000 1.933 327 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 327 A C 2.418 179.967 177.584 -0.057 0.000 1.175 327 A CA 1.717 53.741 52.037 -0.021 0.000 0.628 327 A CB -0.641 18.348 19.000 -0.019 0.000 0.814 327 A HN 0.359 nan 8.150 nan 0.000 0.444 328 R N -2.041 118.424 120.500 -0.059 0.000 2.096 328 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 328 R C 1.038 177.149 176.300 -0.315 0.000 1.127 328 R CA 1.671 57.664 56.100 -0.179 0.000 0.968 328 R CB -0.261 29.921 30.300 -0.197 0.000 0.861 328 R HN 0.609 nan 8.270 nan 0.000 0.440 329 Y N -0.156 119.980 120.300 -0.272 0.000 2.457 329 Y HA 0.130 4.680 4.550 -0.000 0.000 0.263 329 Y C 1.886 177.556 175.900 -0.382 0.000 1.164 329 Y CA -0.123 57.721 58.100 -0.427 0.000 1.274 329 Y CB 0.424 38.308 38.460 -0.959 0.000 1.097 329 Y HN 0.101 nan 8.280 nan 0.000 0.523 330 E N 0.553 120.670 120.200 -0.138 0.000 2.110 330 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 330 E C 2.283 178.848 176.600 -0.059 0.000 0.988 330 E CA 1.216 57.559 56.400 -0.095 0.000 0.804 330 E CB -0.165 29.498 29.700 -0.060 0.000 0.745 330 E HN 0.581 nan 8.360 nan 0.000 0.458 331 G N 0.987 109.750 108.800 -0.061 0.000 2.418 331 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.217 331 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.217 331 G C 1.527 176.420 174.900 -0.013 0.000 1.158 331 G CA 0.866 45.944 45.100 -0.036 0.000 0.771 331 G HN 0.352 nan 8.290 nan 0.000 0.545 332 Q N -0.794 118.997 119.800 -0.016 0.000 2.084 332 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 332 Q C 2.556 178.606 176.000 0.083 0.000 0.978 332 Q CA 1.271 57.098 55.803 0.041 0.000 0.844 332 Q CB -0.149 28.631 28.738 0.070 0.000 0.898 332 Q HN 0.315 nan 8.270 nan 0.000 0.426 333 M N -0.144 119.490 119.600 0.057 0.000 2.132 333 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 333 M C 2.290 178.665 176.300 0.125 0.000 1.065 333 M CA 1.521 56.896 55.300 0.125 0.000 1.122 333 M CB -1.312 31.310 32.600 0.038 0.000 1.365 333 M HN 0.363 nan 8.290 nan 0.000 0.411 334 A N 0.109 122.966 122.820 0.060 0.000 1.933 334 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 334 A C 2.411 180.030 177.584 0.059 0.000 1.175 334 A CA 1.989 54.059 52.037 0.054 0.000 0.628 334 A CB -0.812 18.201 19.000 0.021 0.000 0.814 334 A HN 0.478 nan 8.150 nan 0.000 0.444 335 A N -0.116 122.737 122.820 0.054 0.000 1.930 335 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 335 A C 2.065 179.687 177.584 0.063 0.000 1.175 335 A CA 1.405 53.465 52.037 0.040 0.000 0.627 335 A CB -0.543 18.475 19.000 0.030 0.000 0.815 335 A HN 0.489 nan 8.150 nan 0.000 0.443 336 I N -0.013 120.637 120.570 0.133 0.000 2.252 336 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 336 I C 2.019 178.260 176.117 0.206 0.000 1.102 336 I CA 0.743 62.163 61.300 0.200 0.000 1.385 336 I CB -0.212 37.907 38.000 0.198 0.000 1.064 336 I HN 0.220 nan 8.210 nan 0.000 0.414 337 I N 1.028 121.718 120.570 0.200 0.000 2.315 337 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 337 I C 2.777 178.947 176.117 0.088 0.000 1.117 337 I CA 1.485 62.889 61.300 0.173 0.000 1.404 337 I CB -1.519 36.579 38.000 0.163 0.000 1.071 337 I HN 0.170 nan 8.210 nan 0.000 0.419 338 A N 0.528 123.375 122.820 0.045 0.000 1.969 338 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 338 A C 2.454 180.000 177.584 -0.064 0.000 1.169 338 A CA 1.600 53.635 52.037 -0.003 0.000 0.635 338 A CB -0.386 18.608 19.000 -0.009 0.000 0.810 338 A HN 0.382 nan 8.150 nan 0.000 0.445 339 K N -2.249 118.071 120.400 -0.133 0.000 2.098 339 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 339 K C 1.396 177.748 176.600 -0.414 0.000 1.051 339 K CA 1.251 57.325 56.287 -0.355 0.000 0.957 339 K CB -0.136 32.005 32.500 -0.598 0.000 0.738 339 K HN 0.498 nan 8.250 nan 0.000 0.447 340 Y N -0.283 119.994 120.300 -0.038 0.000 2.535 340 Y HA 0.224 4.774 4.550 -0.000 0.000 0.266 340 Y C 2.154 178.030 175.900 -0.040 0.000 1.088 340 Y CA 0.039 58.103 58.100 -0.061 0.000 1.285 340 Y CB 0.083 38.469 38.460 -0.124 0.000 1.166 340 Y HN -0.053 nan 8.280 nan 0.000 0.525 341 R N 0.785 121.360 120.500 0.124 0.000 2.091 341 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 341 R C -1.015 175.318 176.300 0.054 0.000 1.136 341 R CA 1.648 57.802 56.100 0.090 0.000 0.959 341 R CB -1.117 29.239 30.300 0.093 0.000 0.856 341 R HN 0.195 nan 8.270 nan 0.000 0.437 342 P HA -0.101 nan 4.420 nan 0.000 0.222 342 P C 0.275 177.585 177.300 0.017 0.000 1.147 342 P CA 1.333 64.442 63.100 0.014 0.000 0.790 342 P CB 0.008 31.705 31.700 -0.005 0.000 0.780 343 R N -1.420 119.098 120.500 0.029 0.000 2.300 343 R HA 0.242 4.581 4.340 -0.000 0.000 0.199 343 R C 1.466 177.786 176.300 0.033 0.000 0.920 343 R CA 0.474 56.595 56.100 0.035 0.000 1.046 343 R CB -0.064 30.271 30.300 0.059 0.000 0.984 343 R HN 0.268 nan 8.270 nan 0.000 0.493 344 L N -0.007 121.236 121.223 0.034 0.000 2.902 344 L HA 0.134 4.474 4.340 -0.000 0.000 0.254 344 L C 0.037 176.920 176.870 0.021 0.000 1.115 344 L CA -0.301 54.551 54.840 0.020 0.000 0.947 344 L CB 0.357 42.426 42.059 0.017 0.000 1.369 344 L HN 0.049 nan 8.230 nan 0.000 0.538 345 E N 0.849 121.066 120.200 0.029 0.000 2.392 345 E HA 0.365 4.715 4.350 -0.000 0.000 0.264 345 E C 1.081 177.688 176.600 0.012 0.000 1.024 345 E CA 0.645 57.061 56.400 0.028 0.000 0.903 345 E CB 0.577 30.296 29.700 0.031 0.000 0.963 345 E HN 0.263 nan 8.360 nan 0.000 0.432 346 G N 2.356 111.161 108.800 0.008 0.000 2.234 346 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.235 346 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.235 346 G C 0.076 174.965 174.900 -0.019 0.000 0.997 346 G CA 0.011 45.108 45.100 -0.005 0.000 0.623 346 G HN 0.498 nan 8.290 nan 0.000 0.514 347 R N 0.955 121.441 120.500 -0.023 0.000 2.490 347 R HA 0.545 4.884 4.340 -0.000 0.000 0.278 347 R C -0.133 176.126 176.300 -0.068 0.000 1.069 347 R CA -0.253 55.819 56.100 -0.047 0.000 1.080 347 R CB 0.886 31.155 30.300 -0.052 0.000 1.030 347 R HN 0.212 nan 8.270 nan 0.000 0.491 348 K N 1.009 121.354 120.400 -0.092 0.000 2.159 348 K HA 0.487 4.807 4.320 -0.000 0.000 0.266 348 K C -0.102 176.397 176.600 -0.168 0.000 0.975 348 K CA -0.761 55.456 56.287 -0.115 0.000 0.865 348 K CB 2.085 34.527 32.500 -0.097 0.000 1.087 348 K HN 0.389 nan 8.250 nan 0.000 0.446 349 V N 2.530 122.315 119.914 -0.216 0.000 2.680 349 V HA 0.538 4.658 4.120 -0.000 0.000 0.309 349 V C -0.453 175.489 176.094 -0.253 0.000 1.052 349 V CA -1.037 61.081 62.300 -0.303 0.000 0.908 349 V CB 1.777 33.275 31.823 -0.542 0.000 1.001 349 V HN 0.770 nan 8.190 nan 0.000 0.431 350 L N 5.087 126.171 121.223 -0.232 0.000 2.322 350 L HA 0.696 5.036 4.340 -0.000 0.000 0.281 350 L C -1.318 175.457 176.870 -0.159 0.000 1.014 350 L CA -0.371 54.378 54.840 -0.152 0.000 0.815 350 L CB 1.295 43.283 42.059 -0.118 0.000 1.247 350 L HN 0.563 nan 8.230 nan 0.000 0.421 351 L N 5.383 126.540 121.223 -0.109 0.000 2.341 351 L HA 0.465 4.805 4.340 -0.000 0.000 0.278 351 L C -1.552 175.310 176.870 -0.013 0.000 1.005 351 L CA -0.733 54.036 54.840 -0.119 0.000 0.818 351 L CB 1.853 43.789 42.059 -0.204 0.000 1.259 351 L HN 0.558 nan 8.230 nan 0.000 0.418 352 Y N 4.197 124.427 120.300 -0.118 0.000 2.317 352 Y HA 0.601 5.151 4.550 -0.000 0.000 0.325 352 Y C -0.933 174.933 175.900 -0.058 0.000 1.066 352 Y CA -0.637 57.413 58.100 -0.085 0.000 1.203 352 Y CB 1.321 39.857 38.460 0.127 0.000 1.127 352 Y HN 0.585 nan 8.280 nan 0.000 0.451 353 M N 2.095 121.330 119.600 -0.608 0.000 3.321 353 M HA 0.628 5.108 4.480 -0.000 0.000 0.314 353 M C 1.120 177.067 176.300 -0.588 0.000 1.413 353 M CA 0.112 55.116 55.300 -0.494 0.000 0.768 353 M CB 0.172 32.437 32.600 -0.558 0.000 1.997 353 M HN 0.442 nan 8.290 nan 0.000 0.433 354 G N -0.901 107.593 108.800 -0.509 0.000 2.624 354 G HA2 0.372 4.332 3.960 -0.000 0.000 0.216 354 G HA3 0.372 4.332 3.960 -0.000 0.000 0.216 354 G C 0.823 175.006 174.900 -1.195 0.000 1.274 354 G CA 0.596 45.202 45.100 -0.824 0.000 0.856 354 G HN 0.804 nan 8.290 nan 0.000 0.555 355 G N -1.351 107.084 108.800 -0.608 0.000 3.581 355 G HA2 0.384 4.344 3.960 -0.000 0.000 0.248 355 G HA3 0.384 4.344 3.960 -0.000 0.000 0.248 355 G C 0.658 175.538 174.900 -0.033 0.000 1.037 355 G CA 0.743 45.667 45.100 -0.295 0.000 0.902 355 G HN 0.451 nan 8.290 nan 0.000 0.512 356 L N -1.150 120.082 121.223 0.016 0.000 2.463 356 L HA 0.478 4.818 4.340 -0.000 0.000 0.208 356 L C 2.143 178.973 176.870 -0.066 0.000 1.082 356 L CA 0.491 55.307 54.840 -0.039 0.000 0.997 356 L CB -0.320 41.648 42.059 -0.151 0.000 1.953 356 L HN -0.072 nan 8.230 nan 0.000 0.499 357 R N 0.545 120.979 120.500 -0.109 0.000 2.152 357 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 357 R C -0.921 175.227 176.300 -0.253 0.000 1.117 357 R CA 1.643 57.658 56.100 -0.141 0.000 0.981 357 R CB -1.343 28.894 30.300 -0.105 0.000 0.870 357 R HN 0.383 nan 8.270 nan 0.000 0.451 358 P HA -0.200 nan 4.420 nan 0.000 0.219 358 P C 0.788 177.830 177.300 -0.429 0.000 1.146 358 P CA 1.448 64.195 63.100 -0.588 0.000 0.808 358 P CB 0.001 30.977 31.700 -1.207 0.000 0.779 359 R N -2.707 117.623 120.500 -0.284 0.000 2.175 359 R HA 0.076 4.416 4.340 -0.000 0.000 0.202 359 R C 1.855 178.136 176.300 -0.032 0.000 1.018 359 R CA 0.531 56.570 56.100 -0.101 0.000 1.029 359 R CB -1.190 29.122 30.300 0.021 0.000 0.959 359 R HN 0.119 nan 8.270 nan 0.000 0.480 360 H N 1.316 120.278 119.070 -0.181 0.000 2.457 360 H HA 0.001 4.557 4.556 -0.000 0.000 0.294 360 H C 1.805 176.963 175.328 -0.283 0.000 1.064 360 H CA 1.646 57.597 56.048 -0.162 0.000 1.330 360 H CB 0.420 30.128 29.762 -0.090 0.000 1.395 360 H HN 0.201 nan 8.280 nan 0.000 0.541 361 V N -2.007 117.674 119.914 -0.388 0.000 3.649 361 V HA 0.065 4.185 4.120 -0.000 0.000 0.275 361 V C 1.995 178.001 176.094 -0.145 0.000 1.281 361 V CA 0.463 62.437 62.300 -0.543 0.000 1.143 361 V CB -0.605 30.892 31.823 -0.543 0.000 0.892 361 V HN 0.266 nan 8.190 nan 0.000 0.441 362 I N 2.204 122.742 120.570 -0.054 0.000 2.226 362 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 362 I C 2.765 178.903 176.117 0.034 0.000 1.100 362 I CA 1.835 63.161 61.300 0.044 0.000 1.374 362 I CB -0.876 37.112 38.000 -0.019 0.000 1.057 362 I HN 0.451 nan 8.210 nan 0.000 0.413 363 G N 0.646 109.417 108.800 -0.048 0.000 2.476 363 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 363 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 363 G C 1.852 176.719 174.900 -0.054 0.000 1.164 363 G CA 0.930 45.996 45.100 -0.057 0.000 0.768 363 G HN 0.505 nan 8.290 nan 0.000 0.560 364 A N -0.231 122.511 122.820 -0.131 0.000 1.933 364 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 364 A C 2.231 179.876 177.584 0.101 0.000 1.175 364 A CA 1.531 53.482 52.037 -0.142 0.000 0.628 364 A CB -0.564 18.100 19.000 -0.560 0.000 0.814 364 A HN 0.403 nan 8.150 nan 0.000 0.444 365 Y N 0.142 120.536 120.300 0.157 0.000 2.200 365 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 365 Y C 2.499 178.466 175.900 0.113 0.000 1.137 365 Y CA 1.684 59.904 58.100 0.200 0.000 1.163 365 Y CB -0.271 38.249 38.460 0.101 0.000 0.988 365 Y HN 0.410 nan 8.280 nan 0.000 0.518 366 E N -0.205 120.117 120.200 0.204 0.000 2.150 366 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 366 E C 1.424 178.086 176.600 0.104 0.000 0.985 366 E CA 1.152 57.621 56.400 0.115 0.000 0.814 366 E CB -0.126 29.608 29.700 0.057 0.000 0.752 366 E HN 0.501 nan 8.360 nan 0.000 0.466 367 D N 0.477 120.940 120.400 0.105 0.000 2.218 367 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 367 D C 1.427 177.849 176.300 0.204 0.000 0.976 367 D CA 0.848 54.916 54.000 0.113 0.000 0.853 367 D CB 0.062 40.881 40.800 0.031 0.000 0.939 367 D HN 0.204 nan 8.370 nan 0.000 0.481 368 L N -0.658 120.707 121.223 0.238 0.000 2.685 368 L HA 0.258 4.598 4.340 -0.000 0.000 0.233 368 L C 1.365 178.312 176.870 0.128 0.000 1.173 368 L CA 0.048 55.002 54.840 0.190 0.000 0.961 368 L CB 0.161 42.311 42.059 0.152 0.000 1.217 368 L HN 0.052 nan 8.230 nan 0.000 0.478 369 G N -0.131 108.738 108.800 0.114 0.000 2.159 369 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.256 369 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.256 369 G C 0.292 175.231 174.900 0.066 0.000 0.977 369 G CA 0.060 45.205 45.100 0.075 0.000 0.652 369 G HN 0.283 nan 8.290 nan 0.000 0.531 370 M N 0.573 120.231 119.600 0.097 0.000 2.359 370 M HA 0.539 5.018 4.480 -0.000 0.000 0.322 370 M C -0.114 176.206 176.300 0.034 0.000 1.166 370 M CA -0.412 54.929 55.300 0.068 0.000 1.067 370 M CB 1.478 34.155 32.600 0.129 0.000 1.523 370 M HN 0.083 nan 8.290 nan 0.000 0.467 371 E N 1.805 121.990 120.200 -0.025 0.000 2.222 371 E HA 0.467 4.817 4.350 -0.000 0.000 0.267 371 E C -0.806 175.736 176.600 -0.097 0.000 0.884 371 E CA -0.813 55.561 56.400 -0.043 0.000 0.764 371 E CB 2.511 32.187 29.700 -0.039 0.000 1.169 371 E HN 0.416 nan 8.360 nan 0.000 0.413 372 I N 3.540 124.052 120.570 -0.097 0.000 2.337 372 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 372 I C 1.378 177.438 176.117 -0.095 0.000 1.046 372 I CA -0.024 61.196 61.300 -0.133 0.000 1.324 372 I CB 0.312 38.240 38.000 -0.120 0.000 1.409 372 I HN 0.751 nan 8.210 nan 0.000 0.494 373 I N 2.537 123.046 120.570 -0.102 0.000 3.783 373 I HA 0.557 4.726 4.170 -0.000 0.000 0.310 373 I C 0.645 176.725 176.117 -0.062 0.000 1.274 373 I CA 0.069 61.323 61.300 -0.078 0.000 1.294 373 I CB 0.439 38.389 38.000 -0.083 0.000 1.051 373 I HN 0.492 nan 8.210 nan 0.000 0.435 374 A N 1.179 123.973 122.820 -0.044 0.000 2.577 374 A HA 0.863 5.183 4.320 -0.000 0.000 0.297 374 A C -1.295 176.324 177.584 0.059 0.000 1.060 374 A CA -0.033 52.028 52.037 0.040 0.000 0.697 374 A CB 1.249 20.278 19.000 0.049 0.000 1.281 374 A HN 0.449 nan 8.150 nan 0.000 0.402 375 A N 0.571 123.429 122.820 0.063 0.000 2.459 375 A HA 0.941 5.261 4.320 -0.000 0.000 0.296 375 A C -0.121 177.195 177.584 -0.447 0.000 1.039 375 A CA 0.086 52.029 52.037 -0.157 0.000 0.698 375 A CB 1.496 20.374 19.000 -0.203 0.000 1.261 375 A HN 2.407 nan 8.150 nan 0.000 0.405 376 G N -0.060 108.315 108.800 -0.708 0.000 2.694 376 G HA2 0.674 4.633 3.960 -0.000 0.000 0.290 376 G HA3 0.674 4.633 3.960 -0.000 0.000 0.290 376 G C -1.867 172.617 174.900 -0.694 0.000 1.386 376 G CA -0.513 44.012 45.100 -0.959 0.000 0.872 376 G HN 0.569 nan 8.290 nan 0.000 0.475 377 Y N -0.601 119.444 120.300 -0.426 0.000 2.512 377 Y HA 0.394 4.944 4.550 -0.001 0.000 0.348 377 Y C 1.327 176.964 175.900 -0.440 0.000 0.990 377 Y CA -0.840 56.912 58.100 -0.580 0.000 1.033 377 Y CB 2.447 40.624 38.460 -0.471 0.000 1.259 377 Y HN 0.663 nan 8.280 nan 0.000 0.461 378 E N 1.414 121.350 120.200 -0.441 0.000 2.031 378 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 378 E C 0.238 176.929 176.600 0.152 0.000 0.994 378 E CA 1.998 58.372 56.400 -0.043 0.000 0.800 378 E CB -0.041 29.680 29.700 0.036 0.000 0.752 378 E HN 0.674 nan 8.360 nan 0.000 0.447 379 F N -2.206 117.834 119.950 0.150 0.000 2.859 379 F HA 0.580 5.107 4.527 -0.001 0.000 0.324 379 F C 0.099 176.003 175.800 0.173 0.000 1.158 379 F CA -0.952 57.145 58.000 0.161 0.000 1.147 379 F CB -0.352 38.714 39.000 0.110 0.000 1.137 379 F HN -0.182 nan 8.300 nan 0.000 0.516 380 A N 1.162 123.984 122.820 0.002 0.000 2.429 380 A HA 0.397 4.716 4.320 -0.000 0.000 0.242 380 A C -0.107 177.643 177.584 0.276 0.000 1.088 380 A CA 0.077 52.026 52.037 -0.147 0.000 0.784 380 A CB -0.056 18.261 19.000 -1.138 0.000 1.038 380 A HN 0.683 nan 8.150 nan 0.000 0.501 381 H N -0.571 118.482 119.070 -0.028 0.000 2.630 381 H HA 0.207 4.763 4.556 -0.000 0.000 0.343 381 H C 0.371 175.795 175.328 0.160 0.000 1.232 381 H CA -1.042 55.072 56.048 0.109 0.000 1.294 381 H CB 0.968 30.789 29.762 0.098 0.000 1.746 381 H HN 0.706 nan 8.280 nan 0.000 0.593 382 N N 0.730 119.610 118.700 0.300 0.000 2.289 382 N HA -0.155 4.584 4.740 -0.000 0.000 0.184 382 N C 1.128 176.746 175.510 0.179 0.000 1.016 382 N CA 1.250 54.456 53.050 0.259 0.000 0.872 382 N CB -0.254 38.306 38.487 0.122 0.000 0.973 382 N HN 0.611 nan 8.380 nan 0.000 0.433 383 D N -0.125 120.361 120.400 0.144 0.000 2.264 383 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 383 D C 0.835 177.110 176.300 -0.041 0.000 0.966 383 D CA 0.895 54.936 54.000 0.067 0.000 0.864 383 D CB -0.304 40.572 40.800 0.126 0.000 0.933 383 D HN 0.165 nan 8.370 nan 0.000 0.499 384 D N -0.261 120.083 120.400 -0.092 0.000 2.162 384 D HA -0.111 4.529 4.640 -0.000 0.000 0.203 384 D C 1.797 177.872 176.300 -0.376 0.000 0.967 384 D CA 0.729 54.530 54.000 -0.332 0.000 0.840 384 D CB -0.332 40.064 40.800 -0.674 0.000 0.972 384 D HN 0.305 nan 8.370 nan 0.000 0.482 385 Y N 1.909 122.126 120.300 -0.139 0.000 2.181 385 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 385 Y C 2.217 178.104 175.900 -0.020 0.000 1.146 385 Y CA 0.962 59.037 58.100 -0.041 0.000 1.164 385 Y CB -0.309 38.139 38.460 -0.020 0.000 0.982 385 Y HN -0.107 nan 8.280 nan 0.000 0.515 386 D N 0.027 120.477 120.400 0.084 0.000 2.104 386 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 386 D C 2.042 178.331 176.300 -0.018 0.000 0.994 386 D CA 1.386 55.403 54.000 0.027 0.000 0.830 386 D CB -0.370 40.429 40.800 -0.001 0.000 0.959 386 D HN 0.306 nan 8.370 nan 0.000 0.452 387 R N -0.158 120.299 120.500 -0.072 0.000 2.285 387 R HA 0.010 4.350 4.340 -0.000 0.000 0.213 387 R C 1.959 178.235 176.300 -0.039 0.000 1.068 387 R CA 0.859 56.904 56.100 -0.092 0.000 1.004 387 R CB -0.024 30.172 30.300 -0.174 0.000 0.873 387 R HN 0.128 nan 8.270 nan 0.000 0.467 388 T N 0.737 115.288 114.554 -0.004 0.000 3.014 388 T HA 0.065 4.415 4.350 -0.000 0.000 0.263 388 T C 1.723 176.437 174.700 0.024 0.000 1.078 388 T CA 0.471 62.589 62.100 0.029 0.000 1.135 388 T CB 0.072 68.993 68.868 0.088 0.000 0.895 388 T HN 0.122 nan 8.240 nan 0.000 0.480 389 L N 1.063 122.305 121.223 0.030 0.000 2.079 389 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 389 L C -0.513 176.359 176.870 0.003 0.000 1.081 389 L CA 1.252 56.106 54.840 0.023 0.000 0.752 389 L CB -1.791 40.282 42.059 0.025 0.000 0.896 389 L HN 0.196 nan 8.230 nan 0.000 0.433 390 P HA -0.111 nan 4.420 nan 0.000 0.222 390 P C 0.474 177.764 177.300 -0.017 0.000 1.147 390 P CA 1.243 64.334 63.100 -0.016 0.000 0.790 390 P CB 0.027 31.713 31.700 -0.025 0.000 0.780 391 D N -1.221 119.170 120.400 -0.016 0.000 2.424 391 D HA 0.186 4.826 4.640 -0.000 0.000 0.220 391 D C 0.304 176.593 176.300 -0.018 0.000 1.150 391 D CA 0.126 54.114 54.000 -0.021 0.000 0.831 391 D CB 0.258 41.041 40.800 -0.028 0.000 0.981 391 D HN 0.199 nan 8.370 nan 0.000 0.500 392 L N 0.738 121.954 121.223 -0.012 0.000 2.325 392 L HA 0.352 4.692 4.340 -0.000 0.000 0.278 392 L C 0.559 177.421 176.870 -0.012 0.000 1.023 392 L CA -0.964 53.868 54.840 -0.013 0.000 0.811 392 L CB 1.555 43.612 42.059 -0.003 0.000 1.249 392 L HN -0.418 nan 8.230 nan 0.000 0.431 393 K N 1.720 122.110 120.400 -0.016 0.000 2.154 393 K HA 0.167 4.486 4.320 -0.000 0.000 0.264 393 K C -0.193 176.400 176.600 -0.013 0.000 1.008 393 K CA -0.405 55.873 56.287 -0.014 0.000 0.937 393 K CB 1.015 33.505 32.500 -0.017 0.000 1.002 393 K HN 0.534 nan 8.250 nan 0.000 0.469 394 E N -0.006 120.187 120.200 -0.011 0.000 2.452 394 E HA 0.035 4.385 4.350 -0.000 0.000 0.261 394 E C 0.577 177.169 176.600 -0.013 0.000 0.987 394 E CA 1.017 57.411 56.400 -0.010 0.000 0.926 394 E CB 0.059 29.754 29.700 -0.009 0.000 0.934 394 E HN 0.729 nan 8.360 nan 0.000 0.452 395 G N 3.211 112.004 108.800 -0.012 0.000 2.176 395 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 395 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 395 G C 0.360 175.246 174.900 -0.023 0.000 0.979 395 G CA 0.261 45.350 45.100 -0.017 0.000 0.641 395 G HN 0.642 nan 8.290 nan 0.000 0.530 396 T N 1.497 116.039 114.554 -0.019 0.000 2.934 396 T HA 0.353 4.702 4.350 -0.000 0.000 0.306 396 T C 0.511 175.203 174.700 -0.013 0.000 1.042 396 T CA 0.243 62.330 62.100 -0.022 0.000 1.145 396 T CB 1.520 70.379 68.868 -0.015 0.000 0.982 396 T HN 0.694 nan 8.240 nan 0.000 0.544 397 L N 4.412 125.616 121.223 -0.032 0.000 2.410 397 L HA 0.483 4.823 4.340 -0.000 0.000 0.273 397 L C -0.695 176.242 176.870 0.112 0.000 1.144 397 L CA -0.188 54.634 54.840 -0.030 0.000 0.863 397 L CB 0.201 42.143 42.059 -0.195 0.000 1.140 397 L HN 0.529 nan 8.230 nan 0.000 0.463 398 L N 7.454 128.773 121.223 0.160 0.000 2.376 398 L HA 0.736 5.076 4.340 -0.000 0.000 0.275 398 L C -1.150 175.907 176.870 0.311 0.000 0.987 398 L CA -0.278 54.692 54.840 0.217 0.000 0.828 398 L CB 1.276 43.432 42.059 0.162 0.000 1.249 398 L HN 0.584 nan 8.230 nan 0.000 0.409 399 F N 1.428 121.500 119.950 0.204 0.000 2.685 399 F HA 0.807 5.333 4.527 -0.001 0.000 0.315 399 F C -1.416 174.619 175.800 0.393 0.000 1.126 399 F CA -1.226 56.907 58.000 0.221 0.000 0.950 399 F CB 1.413 40.539 39.000 0.211 0.000 1.360 399 F HN 0.473 nan 8.300 nan 0.000 0.469 400 D N 0.358 121.053 120.400 0.492 0.000 2.896 400 D HA 0.350 4.990 4.640 -0.000 0.000 0.241 400 D C -1.313 175.283 176.300 0.493 0.000 1.188 400 D CA -0.029 54.252 54.000 0.470 0.000 0.879 400 D CB 1.549 42.534 40.800 0.309 0.000 1.553 400 D HN 0.913 nan 8.370 nan 0.000 0.515 401 D N 2.382 123.080 120.400 0.497 0.000 2.812 401 D HA -0.190 4.450 4.640 -0.000 0.000 0.237 401 D C -0.990 175.519 176.300 0.348 0.000 1.162 401 D CA 1.048 55.292 54.000 0.406 0.000 0.740 401 D CB -0.876 40.075 40.800 0.251 0.000 1.000 401 D HN 0.543 nan 8.370 nan 0.000 0.416 402 A N 1.387 124.482 122.820 0.459 0.000 2.371 402 A HA 0.591 4.911 4.320 -0.000 0.000 0.257 402 A C 0.957 178.636 177.584 0.160 0.000 1.089 402 A CA 0.174 52.368 52.037 0.262 0.000 0.794 402 A CB 0.633 19.753 19.000 0.200 0.000 1.029 402 A HN 0.764 nan 8.150 nan 0.000 0.488 403 S N 1.067 116.849 115.700 0.137 0.000 2.624 403 S HA 0.257 4.727 4.470 -0.000 0.000 0.263 403 S C 1.303 175.946 174.600 0.073 0.000 1.287 403 S CA 0.176 58.454 58.200 0.131 0.000 0.990 403 S CB 1.144 64.452 63.200 0.181 0.000 0.950 403 S HN 1.051 nan 8.310 nan 0.000 0.561 404 S N -0.293 115.452 115.700 0.075 0.000 2.382 404 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 404 S C 1.594 176.206 174.600 0.020 0.000 1.027 404 S CA 1.264 59.490 58.200 0.044 0.000 0.991 404 S CB -0.993 62.222 63.200 0.025 0.000 0.823 404 S HN 0.739 nan 8.310 nan 0.000 0.469 405 Y N 1.920 122.168 120.300 -0.088 0.000 2.081 405 Y HA -0.191 4.359 4.550 0.001 0.000 0.280 405 Y C 2.191 177.973 175.900 -0.197 0.000 1.163 405 Y CA 2.447 60.467 58.100 -0.135 0.000 1.135 405 Y CB -0.459 37.888 38.460 -0.188 0.000 0.970 405 Y HN 0.394 nan 8.280 nan 0.000 0.498 406 E N 0.005 120.189 120.200 -0.026 0.000 2.047 406 E HA -0.202 4.147 4.350 -0.000 0.000 0.191 406 E C 2.225 178.387 176.600 -0.729 0.000 0.987 406 E CA 1.512 57.646 56.400 -0.443 0.000 0.799 406 E CB -0.307 29.188 29.700 -0.343 0.000 0.752 406 E HN 0.488 nan 8.360 nan 0.000 0.449 407 L N 0.913 121.945 121.223 -0.319 0.000 2.042 407 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 407 L C 2.674 179.541 176.870 -0.005 0.000 1.076 407 L CA 1.364 56.122 54.840 -0.136 0.000 0.749 407 L CB -0.391 41.711 42.059 0.072 0.000 0.893 407 L HN 0.200 nan 8.230 nan 0.000 0.432 408 E N 0.342 120.563 120.200 0.034 0.000 2.110 408 E HA -0.235 4.114 4.350 -0.000 0.000 0.193 408 E C 2.197 178.737 176.600 -0.100 0.000 0.988 408 E CA 1.146 57.601 56.400 0.093 0.000 0.804 408 E CB 0.030 29.694 29.700 -0.060 0.000 0.745 408 E HN 0.467 nan 8.360 nan 0.000 0.458 409 A N 0.330 122.950 122.820 -0.333 0.000 1.929 409 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 409 A C 1.793 179.314 177.584 -0.106 0.000 1.176 409 A CA 0.889 52.742 52.037 -0.306 0.000 0.628 409 A CB -0.614 18.101 19.000 -0.475 0.000 0.816 409 A HN 0.291 nan 8.150 nan 0.000 0.444 410 F N 0.028 119.878 119.950 -0.168 0.000 2.102 410 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 410 F C 2.528 178.230 175.800 -0.163 0.000 1.105 410 F CA 0.768 58.651 58.000 -0.195 0.000 1.239 410 F CB -1.230 37.575 39.000 -0.325 0.000 0.991 410 F HN 0.023 nan 8.300 nan 0.000 0.474 411 V N 0.336 120.259 119.914 0.016 0.000 2.255 411 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 411 V C 2.375 178.455 176.094 -0.022 0.000 1.051 411 V CA 1.910 64.167 62.300 -0.073 0.000 1.018 411 V CB -0.682 31.011 31.823 -0.217 0.000 0.641 411 V HN 0.273 nan 8.190 nan 0.000 0.445 412 K N 0.106 120.508 120.400 0.003 0.000 2.074 412 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 412 K C 2.236 178.832 176.600 -0.007 0.000 1.048 412 K CA 1.698 57.984 56.287 -0.002 0.000 0.926 412 K CB -0.396 32.092 32.500 -0.020 0.000 0.713 412 K HN 0.509 nan 8.250 nan 0.000 0.444 413 A N 0.976 123.797 122.820 0.001 0.000 1.898 413 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 413 A C 2.068 179.646 177.584 -0.010 0.000 1.183 413 A CA 0.881 52.921 52.037 0.004 0.000 0.622 413 A CB -0.370 18.648 19.000 0.031 0.000 0.824 413 A HN 0.126 nan 8.150 nan 0.000 0.444 414 L N -1.342 119.870 121.223 -0.019 0.000 2.240 414 L HA -0.001 4.339 4.340 -0.000 0.000 0.211 414 L C 0.196 177.035 176.870 -0.052 0.000 1.106 414 L CA 0.557 55.371 54.840 -0.044 0.000 0.793 414 L CB -0.291 41.728 42.059 -0.066 0.000 0.927 414 L HN 0.333 nan 8.230 nan 0.000 0.446 415 K N -0.157 120.213 120.400 -0.051 0.000 3.419 415 K HA -0.145 4.175 4.320 -0.000 0.000 0.272 415 K C -2.218 174.334 176.600 -0.081 0.000 0.973 415 K CA -0.250 56.003 56.287 -0.057 0.000 0.749 415 K CB -1.574 30.901 32.500 -0.041 0.000 1.403 415 K HN 0.268 nan 8.250 nan 0.000 0.456 416 P HA -0.009 nan 4.420 nan 0.000 0.269 416 P C 0.069 177.283 177.300 -0.143 0.000 1.215 416 P CA -0.015 63.007 63.100 -0.131 0.000 0.780 416 P CB 0.614 32.217 31.700 -0.163 0.000 0.898 417 D N 0.064 120.375 120.400 -0.148 0.000 2.277 417 D HA 0.043 4.682 4.640 -0.000 0.000 0.208 417 D C 0.496 176.664 176.300 -0.221 0.000 0.962 417 D CA 1.129 55.030 54.000 -0.165 0.000 0.865 417 D CB 0.276 40.997 40.800 -0.132 0.000 0.939 417 D HN 0.163 nan 8.370 nan 0.000 0.510 418 L N 0.333 121.424 121.223 -0.220 0.000 2.505 418 L HA 0.415 4.755 4.340 -0.000 0.000 0.259 418 L C -1.830 174.885 176.870 -0.259 0.000 0.952 418 L CA -0.590 54.105 54.840 -0.242 0.000 0.840 418 L CB 2.435 44.367 42.059 -0.211 0.000 1.358 418 L HN -0.264 nan 8.230 nan 0.000 0.409 419 I N 3.058 123.460 120.570 -0.280 0.000 2.474 419 I HA 0.698 4.868 4.170 -0.000 0.000 0.294 419 I C 0.244 176.031 176.117 -0.550 0.000 1.005 419 I CA -0.633 60.456 61.300 -0.351 0.000 1.113 419 I CB 2.164 39.990 38.000 -0.291 0.000 1.289 419 I HN 0.784 nan 8.210 nan 0.000 0.436 420 G N 2.985 111.533 108.800 -0.419 0.000 2.487 420 G HA2 0.623 4.582 3.960 -0.000 0.000 0.314 420 G HA3 0.623 4.582 3.960 -0.000 0.000 0.314 420 G C -0.791 173.949 174.900 -0.266 0.000 1.267 420 G CA -0.132 44.747 45.100 -0.368 0.000 0.937 420 G HN 0.590 nan 8.290 nan 0.000 0.481 421 S N 0.670 116.228 115.700 -0.236 0.000 3.047 421 S HA 0.811 5.280 4.470 -0.000 0.000 0.308 421 S C 0.277 175.183 174.600 0.509 0.000 1.245 421 S CA 0.261 58.601 58.200 0.234 0.000 1.109 421 S CB 0.495 63.957 63.200 0.436 0.000 1.417 421 S HN 1.226 nan 8.310 nan 0.000 0.555 422 G N 0.540 109.698 108.800 0.597 0.000 2.887 422 G HA2 0.551 4.511 3.960 -0.000 0.000 0.277 422 G HA3 0.551 4.511 3.960 -0.000 0.000 0.277 422 G C 0.456 175.485 174.900 0.215 0.000 1.346 422 G CA -0.259 45.035 45.100 0.323 0.000 1.058 422 G HN 0.608 nan 8.290 nan 0.000 0.535 423 I N -0.595 119.993 120.570 0.030 0.000 2.394 423 I HA 0.014 4.184 4.170 -0.000 0.000 0.251 423 I C 2.361 178.460 176.117 -0.030 0.000 1.136 423 I CA 1.367 62.659 61.300 -0.013 0.000 1.425 423 I CB -0.051 37.976 38.000 0.044 0.000 1.079 423 I HN 0.469 nan 8.210 nan 0.000 0.425 424 K N -0.062 120.349 120.400 0.019 0.000 2.432 424 K HA -0.062 4.258 4.320 -0.000 0.000 0.196 424 K C 1.458 178.048 176.600 -0.017 0.000 1.038 424 K CA 0.856 57.157 56.287 0.023 0.000 0.986 424 K CB 0.073 32.604 32.500 0.052 0.000 0.782 424 K HN 0.296 nan 8.250 nan 0.000 0.485 425 E N 0.786 120.991 120.200 0.009 0.000 2.307 425 E HA -0.014 4.335 4.350 -0.000 0.000 0.195 425 E C 1.545 177.895 176.600 -0.415 0.000 0.975 425 E CA 0.391 56.800 56.400 0.016 0.000 0.878 425 E CB 0.211 30.220 29.700 0.516 0.000 0.845 425 E HN 0.131 nan 8.360 nan 0.000 0.488 426 K N 0.185 120.057 120.400 -0.880 0.000 2.001 426 K HA -0.205 4.115 4.320 -0.000 0.000 0.214 426 K C 1.252 177.266 176.600 -0.976 0.000 1.050 426 K CA 1.611 56.839 56.287 -1.765 0.000 0.934 426 K CB -0.209 31.462 32.500 -1.382 0.000 0.718 426 K HN 0.141 nan 8.250 nan 0.000 0.443 427 Y N 0.457 120.556 120.300 -0.333 0.000 2.516 427 Y HA 0.031 4.581 4.550 -0.001 0.000 0.291 427 Y C 1.870 177.656 175.900 -0.191 0.000 1.131 427 Y CA 0.416 58.407 58.100 -0.182 0.000 1.281 427 Y CB -0.132 38.262 38.460 -0.111 0.000 1.013 427 Y HN 0.070 nan 8.280 nan 0.000 0.554 428 I N -1.484 118.946 120.570 -0.234 0.000 2.233 428 I HA -0.257 3.912 4.170 -0.000 0.000 0.243 428 I C 1.579 177.500 176.117 -0.327 0.000 1.093 428 I CA 1.288 62.375 61.300 -0.355 0.000 1.380 428 I CB -0.377 37.215 38.000 -0.679 0.000 1.067 428 I HN 0.036 nan 8.210 nan 0.000 0.413 429 F N 0.883 120.812 119.950 -0.035 0.000 2.325 429 F HA -0.111 4.416 4.527 -0.001 0.000 0.299 429 F C 2.610 178.479 175.800 0.115 0.000 1.090 429 F CA 0.904 58.937 58.000 0.055 0.000 1.392 429 F CB -0.875 38.226 39.000 0.169 0.000 1.053 429 F HN 0.066 nan 8.300 nan 0.000 0.521 430 Q N 0.389 120.337 119.800 0.246 0.000 2.124 430 Q HA -0.205 4.134 4.340 -0.000 0.000 0.202 430 Q C 2.068 178.272 176.000 0.339 0.000 0.977 430 Q CA 1.434 57.485 55.803 0.413 0.000 0.850 430 Q CB -0.238 28.717 28.738 0.362 0.000 0.901 430 Q HN 0.410 nan 8.270 nan 0.000 0.429 431 K N 0.179 120.688 120.400 0.183 0.000 2.147 431 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 431 K C 1.756 178.436 176.600 0.133 0.000 1.049 431 K CA 0.983 57.345 56.287 0.124 0.000 0.936 431 K CB 0.007 32.538 32.500 0.052 0.000 0.722 431 K HN 0.239 nan 8.250 nan 0.000 0.446 432 M N -0.268 119.424 119.600 0.154 0.000 2.659 432 M HA 0.032 4.512 4.480 -0.000 0.000 0.243 432 M C 0.729 177.131 176.300 0.171 0.000 1.111 432 M CA 0.749 56.140 55.300 0.151 0.000 1.070 432 M CB 0.314 33.031 32.600 0.195 0.000 1.525 432 M HN 0.407 nan 8.290 nan 0.000 0.517 433 G N 0.967 109.922 108.800 0.259 0.000 2.137 433 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.237 433 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.237 433 G C -0.187 174.764 174.900 0.084 0.000 1.002 433 G CA -0.205 45.090 45.100 0.325 0.000 0.702 433 G HN 0.340 nan 8.290 nan 0.000 0.515 434 V N 1.021 120.932 119.914 -0.005 0.000 2.347 434 V HA 0.422 4.542 4.120 -0.000 0.000 0.280 434 V C -1.614 174.131 176.094 -0.581 0.000 1.021 434 V CA -1.952 60.186 62.300 -0.269 0.000 0.847 434 V CB 1.624 33.414 31.823 -0.056 0.000 0.990 434 V HN 0.108 nan 8.190 nan 0.000 0.444 435 P HA -0.016 nan 4.420 nan 0.000 0.263 435 P C -0.956 176.233 177.300 -0.185 0.000 1.168 435 P CA 0.537 63.062 63.100 -0.958 0.000 0.759 435 P CB 0.083 31.260 31.700 -0.872 0.000 0.782 436 F N 3.778 123.709 119.950 -0.031 0.000 2.557 436 F HA 0.483 5.009 4.527 -0.001 0.000 0.316 436 F C -0.515 175.348 175.800 0.105 0.000 1.141 436 F CA -0.794 57.239 58.000 0.055 0.000 0.922 436 F CB 1.527 40.607 39.000 0.132 0.000 1.194 436 F HN 0.047 nan 8.300 nan 0.000 0.443 437 R N 4.542 124.882 120.500 -0.267 0.000 2.494 437 R HA 0.298 4.638 4.340 -0.000 0.000 0.305 437 R C -0.926 175.335 176.300 -0.065 0.000 0.959 437 R CA -0.863 55.242 56.100 0.008 0.000 0.864 437 R CB 1.928 32.261 30.300 0.055 0.000 1.159 437 R HN 0.761 nan 8.270 nan 0.000 0.446 438 Q N 2.774 122.721 119.800 0.246 0.000 2.271 438 Q HA 0.115 4.454 4.340 -0.000 0.000 0.273 438 Q C 0.564 176.732 176.000 0.280 0.000 1.051 438 Q CA 0.364 56.335 55.803 0.281 0.000 0.901 438 Q CB 0.815 29.653 28.738 0.167 0.000 1.174 438 Q HN 0.235 nan 8.270 nan 0.000 0.385 439 M N 2.262 122.018 119.600 0.259 0.000 2.475 439 M HA 0.084 4.563 4.480 -0.000 0.000 0.261 439 M C 0.581 176.854 176.300 -0.045 0.000 1.177 439 M CA 0.481 55.979 55.300 0.330 0.000 0.979 439 M CB -0.211 32.558 32.600 0.281 0.000 1.482 439 M HN 0.661 nan 8.290 nan 0.000 0.484 440 H N -0.922 118.049 119.070 -0.166 0.000 2.348 440 H HA 0.154 4.710 4.556 -0.001 0.000 0.313 440 H C 1.783 176.743 175.328 -0.614 0.000 1.051 440 H CA 1.427 57.259 56.048 -0.360 0.000 1.420 440 H CB 0.128 29.792 29.762 -0.164 0.000 1.484 440 H HN 0.359 nan 8.280 nan 0.000 0.609 441 S N -0.402 115.159 115.700 -0.231 0.000 2.603 441 S HA -0.097 4.373 4.470 -0.000 0.000 0.220 441 S C 0.307 174.746 174.600 -0.269 0.000 0.967 441 S CA -0.150 57.863 58.200 -0.312 0.000 0.920 441 S CB -0.763 62.293 63.200 -0.239 0.000 0.773 441 S HN 0.680 nan 8.310 nan 0.000 0.529 442 W N 1.012 122.196 121.300 -0.194 0.000 3.834 442 W HA -0.200 4.460 4.660 -0.000 0.000 0.320 442 W C -0.107 176.278 176.519 -0.224 0.000 1.201 442 W CA 0.021 57.191 57.345 -0.292 0.000 0.701 442 W CB -2.443 26.654 29.460 -0.605 0.000 2.264 442 W HN 0.299 nan 8.180 nan 0.000 1.413 443 D N -0.443 119.884 120.400 -0.122 0.000 2.686 443 D HA -0.250 4.389 4.640 -0.000 0.000 0.235 443 D C 0.179 176.313 176.300 -0.276 0.000 1.160 443 D CA 2.349 56.142 54.000 -0.346 0.000 0.645 443 D CB -1.282 39.542 40.800 0.039 0.000 1.039 443 D HN 0.589 nan 8.370 nan 0.000 0.423 444 Y N -3.156 117.241 120.300 0.162 0.000 4.177 444 Y HA -0.298 4.252 4.550 -0.001 0.000 0.227 444 Y C 1.189 177.170 175.900 0.135 0.000 1.154 444 Y CA 1.022 59.204 58.100 0.137 0.000 1.887 444 Y CB -2.166 36.376 38.460 0.136 0.000 1.594 444 Y HN 0.226 nan 8.280 nan 0.000 0.668 445 S N -1.128 114.667 115.700 0.159 0.000 3.986 445 S HA 0.849 5.318 4.470 -0.000 0.000 0.228 445 S C 0.819 175.437 174.600 0.030 0.000 1.044 445 S CA 0.593 58.867 58.200 0.123 0.000 1.556 445 S CB 1.195 64.478 63.200 0.139 0.000 1.056 445 S HN 1.794 nan 8.310 nan 0.000 0.715 446 G N 1.280 110.004 108.800 -0.127 0.000 2.829 446 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.628 446 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.628 446 G C -3.050 171.844 174.900 -0.011 0.000 1.412 446 G CA -0.355 44.575 45.100 -0.283 0.000 0.864 446 G HN 0.644 nan 8.290 nan 0.000 0.544 447 P HA 0.339 nan 4.420 nan 0.000 0.274 447 P C -0.225 177.038 177.300 -0.062 0.000 1.246 447 P CA -0.038 63.027 63.100 -0.058 0.000 0.795 447 P CB 0.527 32.251 31.700 0.040 0.000 1.006 448 Y N -1.898 118.168 120.300 -0.389 0.000 2.462 448 Y HA 0.168 4.718 4.550 -0.001 0.000 0.253 448 Y C 1.531 177.357 175.900 -0.123 0.000 1.095 448 Y CA -0.393 57.494 58.100 -0.354 0.000 1.283 448 Y CB -0.993 37.016 38.460 -0.751 0.000 1.138 448 Y HN 0.410 nan 8.280 nan 0.000 0.522 449 H N -0.291 118.706 119.070 -0.121 0.000 2.679 449 H HA 0.402 4.957 4.556 -0.000 0.000 0.369 449 H C 0.997 176.221 175.328 -0.173 0.000 1.178 449 H CA 0.313 56.188 56.048 -0.287 0.000 1.419 449 H CB 0.669 30.287 29.762 -0.239 0.000 1.458 449 H HN 0.339 nan 8.280 nan 0.000 0.605 450 G N 0.058 108.745 108.800 -0.188 0.000 2.828 450 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.463 450 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.463 450 G C -0.205 174.522 174.900 -0.289 0.000 1.394 450 G CA 0.000 44.868 45.100 -0.386 0.000 0.862 450 G HN 0.587 nan 8.290 nan 0.000 0.540 451 Y N 0.119 120.220 120.300 -0.331 0.000 2.200 451 Y HA -0.003 4.547 4.550 -0.000 0.000 0.290 451 Y C 2.799 178.689 175.900 -0.017 0.000 1.137 451 Y CA 1.940 59.898 58.100 -0.236 0.000 1.163 451 Y CB -0.211 37.905 38.460 -0.573 0.000 0.988 451 Y HN 0.524 nan 8.280 nan 0.000 0.518 452 D N -1.134 119.352 120.400 0.142 0.000 2.224 452 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 452 D C 2.370 178.755 176.300 0.141 0.000 0.965 452 D CA 1.216 55.315 54.000 0.164 0.000 0.852 452 D CB -0.535 40.360 40.800 0.158 0.000 0.947 452 D HN 0.405 nan 8.370 nan 0.000 0.494 453 G N -0.165 108.707 108.800 0.120 0.000 2.430 453 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 453 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 453 G C 1.387 176.374 174.900 0.145 0.000 1.146 453 G CA -0.086 45.091 45.100 0.128 0.000 0.793 453 G HN 0.202 nan 8.290 nan 0.000 0.537 454 F N 2.600 122.542 119.950 -0.012 0.000 2.216 454 F HA 0.064 4.591 4.527 -0.001 0.000 0.300 454 F C 2.684 178.493 175.800 0.015 0.000 1.085 454 F CA 0.873 58.861 58.000 -0.019 0.000 1.326 454 F CB -0.242 38.755 39.000 -0.005 0.000 1.027 454 F HN 0.220 nan 8.300 nan 0.000 0.497 455 A N 0.684 123.492 122.820 -0.021 0.000 1.908 455 A HA -0.178 4.141 4.320 -0.000 0.000 0.218 455 A C 2.310 179.768 177.584 -0.211 0.000 1.181 455 A CA 2.126 54.092 52.037 -0.118 0.000 0.627 455 A CB -1.173 17.853 19.000 0.044 0.000 0.818 455 A HN 0.473 nan 8.150 nan 0.000 0.445 456 I N -2.036 118.484 120.570 -0.083 0.000 2.353 456 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 456 I C 2.337 178.341 176.117 -0.189 0.000 1.119 456 I CA 1.332 62.602 61.300 -0.050 0.000 1.417 456 I CB -0.359 37.711 38.000 0.117 0.000 1.078 456 I HN 0.440 nan 8.210 nan 0.000 0.421 457 F N 2.074 121.680 119.950 -0.574 0.000 2.134 457 F HA -0.228 4.298 4.527 -0.001 0.000 0.299 457 F C 2.439 177.747 175.800 -0.821 0.000 1.097 457 F CA 1.480 58.821 58.000 -1.099 0.000 1.264 457 F CB -0.258 38.071 39.000 -1.119 0.000 1.001 457 F HN -0.007 nan 8.300 nan 0.000 0.479 458 A N 0.842 123.158 122.820 -0.840 0.000 1.873 458 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 458 A C 2.421 179.318 177.584 -1.146 0.000 1.186 458 A CA 1.486 52.920 52.037 -1.004 0.000 0.616 458 A CB -0.934 17.472 19.000 -0.991 0.000 0.823 458 A HN 0.464 nan 8.150 nan 0.000 0.442 459 R N -0.269 119.571 120.500 -1.100 0.000 2.096 459 R HA -0.222 4.117 4.340 -0.000 0.000 0.240 459 R C 1.363 177.414 176.300 -0.416 0.000 1.139 459 R CA 2.214 57.855 56.100 -0.764 0.000 0.952 459 R CB -0.440 29.657 30.300 -0.338 0.000 0.854 459 R HN 0.450 nan 8.270 nan 0.000 0.436 460 D N -0.135 120.045 120.400 -0.367 0.000 2.144 460 D HA -0.131 4.508 4.640 -0.000 0.000 0.200 460 D C 1.962 178.111 176.300 -0.251 0.000 0.978 460 D CA 1.077 54.952 54.000 -0.208 0.000 0.833 460 D CB -0.073 40.673 40.800 -0.090 0.000 0.961 460 D HN 0.232 nan 8.370 nan 0.000 0.470 461 M N 0.398 119.704 119.600 -0.489 0.000 2.175 461 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 461 M C 1.772 177.949 176.300 -0.205 0.000 1.063 461 M CA 1.089 56.162 55.300 -0.377 0.000 1.119 461 M CB -0.909 31.352 32.600 -0.566 0.000 1.377 461 M HN -0.014 nan 8.290 nan 0.000 0.415 462 D N 0.426 120.702 120.400 -0.206 0.000 2.097 462 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 462 D C 2.142 178.454 176.300 0.021 0.000 0.984 462 D CA 1.390 55.364 54.000 -0.042 0.000 0.826 462 D CB -0.109 40.736 40.800 0.075 0.000 0.973 462 D HN 0.306 nan 8.370 nan 0.000 0.460 463 M N -0.380 119.223 119.600 0.005 0.000 2.082 463 M HA -0.199 4.281 4.480 -0.000 0.000 0.258 463 M C 1.560 177.935 176.300 0.126 0.000 1.069 463 M CA 1.967 57.307 55.300 0.068 0.000 1.102 463 M CB -0.293 32.338 32.600 0.052 0.000 1.336 463 M HN -0.002 nan 8.290 nan 0.000 0.404 464 T N 0.940 115.566 114.554 0.121 0.000 2.894 464 T HA -0.018 4.331 4.350 -0.000 0.000 0.258 464 T C 1.596 176.434 174.700 0.230 0.000 1.043 464 T CA 1.128 63.373 62.100 0.241 0.000 1.141 464 T CB -0.196 68.793 68.868 0.202 0.000 0.873 464 T HN 0.412 nan 8.240 nan 0.000 0.449 465 L N 1.805 123.057 121.223 0.047 0.000 2.083 465 L HA 0.074 4.414 4.340 -0.000 0.000 0.209 465 L C 1.312 178.213 176.870 0.051 0.000 1.083 465 L CA 1.652 56.464 54.840 -0.047 0.000 0.752 465 L CB -0.384 41.634 42.059 -0.069 0.000 0.899 465 L HN 0.092 nan 8.230 nan 0.000 0.433 466 N N -0.134 118.638 118.700 0.120 0.000 2.235 466 N HA 0.014 4.754 4.740 -0.000 0.000 0.209 466 N C -0.048 175.587 175.510 0.207 0.000 1.122 466 N CA -0.016 53.117 53.050 0.140 0.000 0.845 466 N CB -0.411 38.130 38.487 0.088 0.000 1.004 466 N HN 0.432 nan 8.380 nan 0.000 0.499 467 N N 2.258 121.155 118.700 0.328 0.000 2.441 467 N HA 0.009 4.748 4.740 -0.000 0.000 0.251 467 N C -1.598 174.017 175.510 0.174 0.000 1.242 467 N CA -0.864 52.322 53.050 0.226 0.000 0.898 467 N CB 1.621 40.229 38.487 0.203 0.000 1.100 467 N HN -0.034 nan 8.380 nan 0.000 0.443 468 P HA -0.005 nan 4.420 nan 0.000 0.226 468 P C 0.599 177.891 177.300 -0.013 0.000 1.153 468 P CA 0.664 63.790 63.100 0.044 0.000 0.777 468 P CB 0.051 31.766 31.700 0.025 0.000 0.794 469 A N -1.259 121.478 122.820 -0.139 0.000 2.121 469 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 469 A C 1.840 179.268 177.584 -0.260 0.000 1.154 469 A CA 0.613 52.502 52.037 -0.246 0.000 0.679 469 A CB -1.654 17.105 19.000 -0.402 0.000 0.795 469 A HN 0.225 nan 8.150 nan 0.000 0.458 470 W N 0.339 121.657 121.300 0.030 0.000 2.595 470 W HA -0.019 4.641 4.660 -0.001 0.000 0.257 470 W C 1.299 177.826 176.519 0.014 0.000 1.267 470 W CA 0.333 57.694 57.345 0.028 0.000 1.300 470 W CB -0.020 29.460 29.460 0.033 0.000 1.120 470 W HN 0.291 nan 8.180 nan 0.000 0.618 471 N N 0.385 119.188 118.700 0.172 0.000 2.398 471 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 471 N C 0.819 176.354 175.510 0.041 0.000 1.122 471 N CA 0.814 53.924 53.050 0.100 0.000 0.866 471 N CB 0.036 38.569 38.487 0.077 0.000 0.970 471 N HN 0.240 nan 8.380 nan 0.000 0.462 472 E N -0.019 120.190 120.200 0.015 0.000 2.603 472 E HA 0.167 4.516 4.350 -0.000 0.000 0.211 472 E C 1.298 177.871 176.600 -0.045 0.000 0.995 472 E CA -0.177 56.205 56.400 -0.030 0.000 0.990 472 E CB 0.443 30.113 29.700 -0.051 0.000 1.036 472 E HN 0.172 nan 8.360 nan 0.000 0.475 473 L N 0.505 121.723 121.223 -0.008 0.000 2.141 473 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 473 L C 1.067 177.899 176.870 -0.063 0.000 1.094 473 L CA 1.350 56.182 54.840 -0.013 0.000 0.763 473 L CB -0.318 41.777 42.059 0.060 0.000 0.908 473 L HN -0.126 nan 8.230 nan 0.000 0.437 474 T N 0.542 115.049 114.554 -0.078 0.000 2.806 474 T HA 0.569 4.919 4.350 -0.000 0.000 0.290 474 T C 0.292 174.836 174.700 -0.261 0.000 0.966 474 T CA -0.519 61.493 62.100 -0.147 0.000 1.060 474 T CB 1.239 70.042 68.868 -0.107 0.000 0.927 474 T HN 0.239 nan 8.240 nan 0.000 0.485 475 A N 5.436 127.981 122.820 -0.459 0.000 2.483 475 A HA 0.336 4.656 4.320 -0.000 0.000 0.238 475 A C -0.804 176.386 177.584 -0.658 0.000 1.070 475 A CA -1.085 50.460 52.037 -0.820 0.000 0.770 475 A CB -0.074 17.883 19.000 -1.739 0.000 1.008 475 A HN 0.577 nan 8.150 nan 0.000 0.497 476 P HA -0.105 nan 4.420 nan 0.000 0.226 476 P C 0.834 178.136 177.300 0.003 0.000 1.153 476 P CA 1.454 64.490 63.100 -0.107 0.000 0.777 476 P CB -0.145 31.581 31.700 0.042 0.000 0.794 477 W N -0.730 120.576 121.300 0.010 0.000 3.256 477 W HA 0.346 5.006 4.660 -0.000 0.000 0.269 477 W C 0.370 176.896 176.519 0.010 0.000 1.310 477 W CA -0.384 56.967 57.345 0.009 0.000 1.673 477 W CB -1.042 28.422 29.460 0.007 0.000 1.115 477 W HN -0.256 nan 8.180 nan 0.000 0.686 478 L N 0.000 121.078 121.223 -0.242 0.000 2.949 478 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 478 L CA 0.000 54.744 54.840 -0.159 0.000 0.813 478 L CB 0.000 41.892 42.059 -0.278 0.000 0.961 478 L HN 0.000 nan 8.230 nan 0.000 0.502